XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 10:24:09 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_18.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_18.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_18.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_18.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:28-Dec-04 01:57:29 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/9d/analyzed_input/analyzed_18.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 2261.38 COOR>REMARK E-NOE_restraints: 42.6411 COOR>REMARK E-CDIH_restraints: 8.54501 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.537962E-02 COOR>REMARK RMS-CDIH_restraints: 0.986922 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 1 6 21 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 2 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:59:08 created by user: COOR>ATOM 1 HA MET 1 2.158 1.018 -1.593 1.00 0.00 COOR>ATOM 2 CB MET 1 3.472 -0.571 -1.001 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 37.846000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.018000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 16.893000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -27.266000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 1.474000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -41.094000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1728(MAXA= 36000) NBOND= 1735(MAXB= 36000) NTHETA= 3081(MAXT= 36000) NGRP= 121(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2376(MAXA= 36000) NBOND= 2167(MAXB= 36000) NTHETA= 3297(MAXT= 36000) NGRP= 337(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1839(MAXA= 36000) NBOND= 1809(MAXB= 36000) NTHETA= 3118(MAXT= 36000) NGRP= 158(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2487(MAXA= 36000) NBOND= 2241(MAXB= 36000) NTHETA= 3334(MAXT= 36000) NGRP= 374(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1851(MAXA= 36000) NBOND= 1817(MAXB= 36000) NTHETA= 3122(MAXT= 36000) NGRP= 162(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2499(MAXA= 36000) NBOND= 2249(MAXB= 36000) NTHETA= 3338(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1851(MAXA= 36000) NBOND= 1817(MAXB= 36000) NTHETA= 3122(MAXT= 36000) NGRP= 162(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2499(MAXA= 36000) NBOND= 2249(MAXB= 36000) NTHETA= 3338(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1965(MAXA= 36000) NBOND= 1893(MAXB= 36000) NTHETA= 3160(MAXT= 36000) NGRP= 200(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2613(MAXA= 36000) NBOND= 2325(MAXB= 36000) NTHETA= 3376(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2163(MAXA= 36000) NBOND= 2025(MAXB= 36000) NTHETA= 3226(MAXT= 36000) NGRP= 266(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2811(MAXA= 36000) NBOND= 2457(MAXB= 36000) NTHETA= 3442(MAXT= 36000) NGRP= 482(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2307(MAXA= 36000) NBOND= 2121(MAXB= 36000) NTHETA= 3274(MAXT= 36000) NGRP= 314(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2955(MAXA= 36000) NBOND= 2553(MAXB= 36000) NTHETA= 3490(MAXT= 36000) NGRP= 530(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2973(MAXA= 36000) NBOND= 2565(MAXB= 36000) NTHETA= 3496(MAXT= 36000) NGRP= 536(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2367(MAXA= 36000) NBOND= 2161(MAXB= 36000) NTHETA= 3294(MAXT= 36000) NGRP= 334(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3015(MAXA= 36000) NBOND= 2593(MAXB= 36000) NTHETA= 3510(MAXT= 36000) NGRP= 550(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2469(MAXA= 36000) NBOND= 2229(MAXB= 36000) NTHETA= 3328(MAXT= 36000) NGRP= 368(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3117(MAXA= 36000) NBOND= 2661(MAXB= 36000) NTHETA= 3544(MAXT= 36000) NGRP= 584(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2607(MAXA= 36000) NBOND= 2321(MAXB= 36000) NTHETA= 3374(MAXT= 36000) NGRP= 414(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3255(MAXA= 36000) NBOND= 2753(MAXB= 36000) NTHETA= 3590(MAXT= 36000) NGRP= 630(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2625(MAXA= 36000) NBOND= 2333(MAXB= 36000) NTHETA= 3380(MAXT= 36000) NGRP= 420(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3273(MAXA= 36000) NBOND= 2765(MAXB= 36000) NTHETA= 3596(MAXT= 36000) NGRP= 636(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2625(MAXA= 36000) NBOND= 2333(MAXB= 36000) NTHETA= 3380(MAXT= 36000) NGRP= 420(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3273(MAXA= 36000) NBOND= 2765(MAXB= 36000) NTHETA= 3596(MAXT= 36000) NGRP= 636(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2625(MAXA= 36000) NBOND= 2333(MAXB= 36000) NTHETA= 3380(MAXT= 36000) NGRP= 420(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3273(MAXA= 36000) NBOND= 2765(MAXB= 36000) NTHETA= 3596(MAXT= 36000) NGRP= 636(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2625(MAXA= 36000) NBOND= 2333(MAXB= 36000) NTHETA= 3380(MAXT= 36000) NGRP= 420(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3273(MAXA= 36000) NBOND= 2765(MAXB= 36000) NTHETA= 3596(MAXT= 36000) NGRP= 636(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2625(MAXA= 36000) NBOND= 2333(MAXB= 36000) NTHETA= 3380(MAXT= 36000) NGRP= 420(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3273(MAXA= 36000) NBOND= 2765(MAXB= 36000) NTHETA= 3596(MAXT= 36000) NGRP= 636(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2754(MAXA= 36000) NBOND= 2419(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 463(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3402(MAXA= 36000) NBOND= 2851(MAXB= 36000) NTHETA= 3639(MAXT= 36000) NGRP= 679(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2973(MAXA= 36000) NBOND= 2565(MAXB= 36000) NTHETA= 3496(MAXT= 36000) NGRP= 536(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3621(MAXA= 36000) NBOND= 2997(MAXB= 36000) NTHETA= 3712(MAXT= 36000) NGRP= 752(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3045(MAXA= 36000) NBOND= 2613(MAXB= 36000) NTHETA= 3520(MAXT= 36000) NGRP= 560(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3693(MAXA= 36000) NBOND= 3045(MAXB= 36000) NTHETA= 3736(MAXT= 36000) NGRP= 776(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3045(MAXA= 36000) NBOND= 2613(MAXB= 36000) NTHETA= 3520(MAXT= 36000) NGRP= 560(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3693(MAXA= 36000) NBOND= 3045(MAXB= 36000) NTHETA= 3736(MAXT= 36000) NGRP= 776(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3207(MAXA= 36000) NBOND= 2721(MAXB= 36000) NTHETA= 3574(MAXT= 36000) NGRP= 614(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3855(MAXA= 36000) NBOND= 3153(MAXB= 36000) NTHETA= 3790(MAXT= 36000) NGRP= 830(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3222(MAXA= 36000) NBOND= 2731(MAXB= 36000) NTHETA= 3579(MAXT= 36000) NGRP= 619(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3870(MAXA= 36000) NBOND= 3163(MAXB= 36000) NTHETA= 3795(MAXT= 36000) NGRP= 835(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3396(MAXA= 36000) NBOND= 2847(MAXB= 36000) NTHETA= 3637(MAXT= 36000) NGRP= 677(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4044(MAXA= 36000) NBOND= 3279(MAXB= 36000) NTHETA= 3853(MAXT= 36000) NGRP= 893(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3396(MAXA= 36000) NBOND= 2847(MAXB= 36000) NTHETA= 3637(MAXT= 36000) NGRP= 677(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4044(MAXA= 36000) NBOND= 3279(MAXB= 36000) NTHETA= 3853(MAXT= 36000) NGRP= 893(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3540(MAXA= 36000) NBOND= 2943(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 725(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4188(MAXA= 36000) NBOND= 3375(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 941(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3750(MAXA= 36000) NBOND= 3083(MAXB= 36000) NTHETA= 3755(MAXT= 36000) NGRP= 795(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4398(MAXA= 36000) NBOND= 3515(MAXB= 36000) NTHETA= 3971(MAXT= 36000) NGRP= 1011(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3900(MAXA= 36000) NBOND= 3183(MAXB= 36000) NTHETA= 3805(MAXT= 36000) NGRP= 845(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4548(MAXA= 36000) NBOND= 3615(MAXB= 36000) NTHETA= 4021(MAXT= 36000) NGRP= 1061(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3900(MAXA= 36000) NBOND= 3183(MAXB= 36000) NTHETA= 3805(MAXT= 36000) NGRP= 845(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4548(MAXA= 36000) NBOND= 3615(MAXB= 36000) NTHETA= 4021(MAXT= 36000) NGRP= 1061(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3900(MAXA= 36000) NBOND= 3183(MAXB= 36000) NTHETA= 3805(MAXT= 36000) NGRP= 845(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4548(MAXA= 36000) NBOND= 3615(MAXB= 36000) NTHETA= 4021(MAXT= 36000) NGRP= 1061(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3900(MAXA= 36000) NBOND= 3183(MAXB= 36000) NTHETA= 3805(MAXT= 36000) NGRP= 845(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4548(MAXA= 36000) NBOND= 3615(MAXB= 36000) NTHETA= 4021(MAXT= 36000) NGRP= 1061(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3900(MAXA= 36000) NBOND= 3183(MAXB= 36000) NTHETA= 3805(MAXT= 36000) NGRP= 845(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4548(MAXA= 36000) NBOND= 3615(MAXB= 36000) NTHETA= 4021(MAXT= 36000) NGRP= 1061(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3900(MAXA= 36000) NBOND= 3183(MAXB= 36000) NTHETA= 3805(MAXT= 36000) NGRP= 845(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4548(MAXA= 36000) NBOND= 3615(MAXB= 36000) NTHETA= 4021(MAXT= 36000) NGRP= 1061(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3918(MAXA= 36000) NBOND= 3195(MAXB= 36000) NTHETA= 3811(MAXT= 36000) NGRP= 851(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4566(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 4027(MAXT= 36000) NGRP= 1067(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3966(MAXA= 36000) NBOND= 3227(MAXB= 36000) NTHETA= 3827(MAXT= 36000) NGRP= 867(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4614(MAXA= 36000) NBOND= 3659(MAXB= 36000) NTHETA= 4043(MAXT= 36000) NGRP= 1083(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3966(MAXA= 36000) NBOND= 3227(MAXB= 36000) NTHETA= 3827(MAXT= 36000) NGRP= 867(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4614(MAXA= 36000) NBOND= 3659(MAXB= 36000) NTHETA= 4043(MAXT= 36000) NGRP= 1083(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3966(MAXA= 36000) NBOND= 3227(MAXB= 36000) NTHETA= 3827(MAXT= 36000) NGRP= 867(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4614(MAXA= 36000) NBOND= 3659(MAXB= 36000) NTHETA= 4043(MAXT= 36000) NGRP= 1083(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4122(MAXA= 36000) NBOND= 3331(MAXB= 36000) NTHETA= 3879(MAXT= 36000) NGRP= 919(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4770(MAXA= 36000) NBOND= 3763(MAXB= 36000) NTHETA= 4095(MAXT= 36000) NGRP= 1135(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4326(MAXA= 36000) NBOND= 3467(MAXB= 36000) NTHETA= 3947(MAXT= 36000) NGRP= 987(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4974(MAXA= 36000) NBOND= 3899(MAXB= 36000) NTHETA= 4163(MAXT= 36000) NGRP= 1203(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4380(MAXA= 36000) NBOND= 3503(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 1005(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5028(MAXA= 36000) NBOND= 3935(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4380(MAXA= 36000) NBOND= 3503(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 1005(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5028(MAXA= 36000) NBOND= 3935(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4455(MAXA= 36000) NBOND= 3553(MAXB= 36000) NTHETA= 3990(MAXT= 36000) NGRP= 1030(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5103(MAXA= 36000) NBOND= 3985(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 1246(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4761(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 4092(MAXT= 36000) NGRP= 1132(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5409(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 4308(MAXT= 36000) NGRP= 1348(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4815(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 1150(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5463(MAXA= 36000) NBOND= 4225(MAXB= 36000) NTHETA= 4326(MAXT= 36000) NGRP= 1366(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4815(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 1150(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5463(MAXA= 36000) NBOND= 4225(MAXB= 36000) NTHETA= 4326(MAXT= 36000) NGRP= 1366(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4815(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 1150(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5463(MAXA= 36000) NBOND= 4225(MAXB= 36000) NTHETA= 4326(MAXT= 36000) NGRP= 1366(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4878(MAXA= 36000) NBOND= 3835(MAXB= 36000) NTHETA= 4131(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5526(MAXA= 36000) NBOND= 4267(MAXB= 36000) NTHETA= 4347(MAXT= 36000) NGRP= 1387(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4878(MAXA= 36000) NBOND= 3835(MAXB= 36000) NTHETA= 4131(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5526(MAXA= 36000) NBOND= 4267(MAXB= 36000) NTHETA= 4347(MAXT= 36000) NGRP= 1387(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4878(MAXA= 36000) NBOND= 3835(MAXB= 36000) NTHETA= 4131(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5526(MAXA= 36000) NBOND= 4267(MAXB= 36000) NTHETA= 4347(MAXT= 36000) NGRP= 1387(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4878(MAXA= 36000) NBOND= 3835(MAXB= 36000) NTHETA= 4131(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5526(MAXA= 36000) NBOND= 4267(MAXB= 36000) NTHETA= 4347(MAXT= 36000) NGRP= 1387(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4878(MAXA= 36000) NBOND= 3835(MAXB= 36000) NTHETA= 4131(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5526(MAXA= 36000) NBOND= 4267(MAXB= 36000) NTHETA= 4347(MAXT= 36000) NGRP= 1387(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4878(MAXA= 36000) NBOND= 3835(MAXB= 36000) NTHETA= 4131(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5526(MAXA= 36000) NBOND= 4267(MAXB= 36000) NTHETA= 4347(MAXT= 36000) NGRP= 1387(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4878(MAXA= 36000) NBOND= 3835(MAXB= 36000) NTHETA= 4131(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4878(MAXA= 36000) NBOND= 3835(MAXB= 36000) NTHETA= 4131(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4878 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 75 and name HA ) (resid 75 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 75 and name HA ) (resid 75 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 14 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 47 and name HA2 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 47 and name HA1 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 33 and name HB1 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 49 and name HB# ) (resid 50 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 11 and name HB2 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 11 and name HB1 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 11 and name HA ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 17 and name HA ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 20 and name HA ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 20 and name HB2 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 20 and name HB1 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 80 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 11 and name HB2 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 11 and name HB1 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 11 and name HN ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.280 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 13 and name HD# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 17 and name HG2 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 21 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 21 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 11 and name HE# ) (resid 22 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 23 and name HA ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 29 and name HA ) (resid 32 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 36 and name HA ) (resid 37 and name HD1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD2 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 36 and name HA ) (resid 37 and name HD2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD1 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 48 and name HD2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 54 and name HA ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 55 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 59 and name HG# ) (resid 60 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 60 and name HN ) (resid 60 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 55 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 67 and name HA ) (resid 67 and name HE3 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 68 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 20 and name HA ) (resid 68 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 20 and name HA ) (resid 68 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 70 and name HE# ) (resid 76 and name HG ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 77 and name HG# ) (resid 80 and name HG# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 77 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 80 and name HG# ) (resid 81 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 84 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 84 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 84 and name HE# ) (resid 94 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG11 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 96 and name HN ) (resid 96 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 13 and name HE# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.120 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.760 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 14 and name HG2# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HE# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 14 and name HD1# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 9 and name HE# ) (resid 24 and name HG2# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.570 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 26 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 38 and name HG2# ) (resid 38 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HD# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.690 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 36 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 54 and name HE# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 54 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG2# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG1# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 76 and name HD2# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 76 and name HD1# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 85 and name HB ) (resid 85 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 85 and name HG2# ) (resid 85 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HD# ) 0.000 0.000 7.180 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 45 and name HD# ) (resid 95 and name HD1# ) 0.000 0.000 8.670 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 82 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 82 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 70 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 7.840 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 4 and name HN ) (resid 5 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 3 and name HA ) (resid 5 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HN ) (resid 8 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 8 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 9 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 9 and name HN ) (resid 85 and name HA ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 13 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 14 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 14 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 16 and name HN ) (resid 19 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 17 and name HN ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 15 and name HB# ) (resid 18 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 18 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 17 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 17 and name HA ) (resid 19 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 15 and name HA ) (resid 19 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 15 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.690 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 17 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 23 and name HN ) (resid 23 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 24 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 24 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 27 and name HN ) (resid 29 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 26 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 25 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 25 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 26 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 40 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HN ) (resid 51 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HB2 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HB1 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 46 and name HN ) (resid 48 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 48 and name HB2 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 40 and name HN ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 55 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 55 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 55 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 57 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 58 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 58 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 54 and name HA ) (resid 64 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 65 and name HN ) (resid 65 and name HB ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 67 and name HN ) (resid 69 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HA ) (resid 67 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 69 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 69 and name HN ) (resid 72 and name HB# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 69 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 68 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 70 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 71 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 68 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 69 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 69 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 70 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 72 and name HB# ) (resid 74 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 15 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 81 and name HN ) (resid 97 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 81 and name HN ) (resid 96 and name HA ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 11 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 8 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 89 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 89 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 89 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 83 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 94 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 96 and name HB ) (resid 97 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 33 and name HB2 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 87 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 9 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 85 and name HN ) (resid 94 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 86 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 87 and name HN ) (resid 92 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 44 and name HN ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 41 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 56 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 21 and name HA ) (resid 65 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 91 and name HB ) (resid 92 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 12 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 11 and name HN ) (resid 83 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 6 and name HN ) (resid 6 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 6 and name HG# ) (resid 8 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 9 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 9 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 9 and name HE# ) (resid 11 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 15 and name HN ) (resid 78 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 17 and name HN ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 17 and name HE# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 16 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 20 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 21 and name HN ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 21 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 22 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HN ) (resid 22 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 23 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 24 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 26 and name HG ) (resid 27 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 28 and name HD# ) (resid 29 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 31 and name HN ) (resid 31 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 40 and name HN ) (resid 52 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 43 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 44 and name HN ) (resid 93 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 44 and name HN ) (resid 49 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 48 and name HD1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 50 and name HE1 ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 55 and name HN ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 55 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 36 and name HE# ) (resid 56 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 60 and name HN ) (resid 60 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 67 and name HN ) (resid 67 and name HE3 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 24 and name HB ) (resid 63 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 18 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 21 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 69 and name HA ) (resid 69 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 69 and name HA ) (resid 69 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 70 and name HD# ) (resid 74 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 70 and name HD# ) (resid 71 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 15 and name HB# ) (resid 78 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 77 and name HG# ) (resid 80 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 10 and name HB# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 8 and name HG# ) (resid 86 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 90 and name HB2 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 90 and name HB1 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 85 and name HB ) (resid 93 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 93 and name HE# ) (resid 94 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 83 and name HN ) (resid 95 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 2 and name HB# ) (resid 4 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 4 and name HG2# ) (resid 5 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 8 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 13 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 13 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 14 and name HD1# ) (resid 16 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HN ) (resid 22 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 22 and name HN ) (resid 22 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 34 and name HB# ) (resid 36 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 39 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 54 and name HE# ) (resid 55 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 24 and name HD1# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 26 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 63 and name HD1# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 63 and name HD2# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 74 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 81 and name HN ) (resid 96 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 82 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 82 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 96 and name HG2# ) (resid 97 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 50 and name HA ) (resid 50 and name HD1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HD# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HE# ) 0.000 0.000 6.780 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 42 and name HB2 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HB1 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 50 and name HN ) (resid 50 and name HE3 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 67 and name HB1 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 20 and name HA ) (resid 67 and name HD1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 67 and name HH2 ) (resid 70 and name HD# ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 67 and name HD1 ) (resid 68 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HG ) (resid 93 and name HD# ) 0.000 0.000 6.650 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 85 and name HB ) (resid 93 and name HD# ) 0.000 0.000 6.930 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 43 and name HG ) (resid 93 and name HE# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 44 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 93 and name HD# ) (resid 94 and name HN ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 80 and name HA ) (resid 97 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 97 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.900 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 83 and name HN ) (resid 97 and name HE# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 83 and name HA ) (resid 97 and name HE# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 83 and name HB2 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 83 and name HB1 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 84 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 42 and name HA ) (resid 92 and name HD# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 42 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 42 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 92 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG12 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 81 and name HA ) (resid 97 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 31 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 28 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.830 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 28 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 9 and name HE# ) (resid 32 and name HD# ) 0.000 0.000 9.590 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD2 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 29 and name HB# ) (resid 32 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 29 and name HA ) (resid 32 and name HE# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 18 and name HB2 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HB ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 18 and name HB1 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 9 and name HE# ) (resid 32 and name HE# ) 0.000 0.000 9.220 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 28 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 8.680 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 84 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 9 and name HD# ) (resid 10 and name HN ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HE# ) 0.000 0.000 7.050 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 40 and name HG1# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 40 and name HG2# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 45 and name HE# ) (resid 95 and name HD1# ) 0.000 0.000 6.950 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG2# ) 0.000 0.000 7.520 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 32 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HE# ) 0.000 0.000 6.670 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD# ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 1 and name HB# ) (resid 1 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG# ) (resid 31 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.320 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG# ) (resid 31 and name HE# ) 0.000 0.000 7.770 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG# ) (resid 86 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 6.880 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.710 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 7 and name HG# ) (resid 89 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 8 and name HN ) (resid 8 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 8 and name HE2# ) (resid 85 and name HG1# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 9 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 9 and name HN ) (resid 84 and name HB# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 9 and name HE# ) (resid 25 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 11 and name HN ) (resid 22 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 11 and name HN ) (resid 82 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 7.850 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.740 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 11 and name HB# ) (resid 12 and name HD# ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 13 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.310 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 14 and name HN ) (resid 17 and name HB# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 14 and name HN ) (resid 23 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.550 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 14 and name HG1# ) (resid 15 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 16 and name HB# ) (resid 18 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 17 and name HG# ) (resid 20 and name HN ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 18 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 18 and name HB# ) (resid 67 and name HZ2 ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 19 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.110 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 21 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HN ) (resid 22 and name HD# ) 0.000 0.000 6.150 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 22 and name HN ) (resid 67 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HB# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HB# ) (resid 63 and name HB# ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.260 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 22 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD# ) (resid 67 and name HE1 ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.210 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 23 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.160 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 24 and name HG1# ) (resid 32 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.550 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 25 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 25 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 25 and name HB# ) (resid 28 and name HD# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 25 and name HB# ) (resid 29 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 25 and name HG# ) (resid 28 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 25 and name HD# ) (resid 26 and name HN ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 25 and name HD# ) (resid 28 and name HD# ) 0.000 0.000 7.080 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 25 and name HD# ) (resid 32 and name HE# ) 0.000 0.000 6.920 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 26 and name HA ) (resid 29 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 26 and name HD# ) (resid 28 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 26 and name HD# ) (resid 29 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.330 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.860 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.180 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 27 and name HA# ) (resid 29 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 31 and name HD# ) (resid 88 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 31 and name HE# ) (resid 88 and name HD# ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 32 and name HN ) (resid 33 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD# ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 32 and name HD# ) (resid 37 and name HD# ) 0.000 0.000 7.760 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.570 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 32 and name HE# ) (resid 33 and name HD# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 33 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 34 and name HN ) (resid 35 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 36 and name HA ) (resid 37 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 36 and name HD# ) (resid 56 and name HG# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 36 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 6.820 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 40 and name HG# ) (resid 42 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 6.940 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 40 and name HG# ) (resid 54 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.100 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.410 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.560 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 40 and name HG# ) (resid 92 and name HD# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 42 and name HA ) (resid 92 and name HB# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 42 and name HB# ) (resid 43 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HB# ) (resid 49 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HB# ) (resid 50 and name HE3 ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.070 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.200 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.240 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.450 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.420 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.110 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD# ) (resid 94 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 43 and name HN ) (resid 92 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HB# ) (resid 93 and name HD# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 43 and name HB# ) (resid 94 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.210 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.290 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.710 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG1# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 48 and name HN ) (resid 48 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 48 and name HD# ) (resid 49 and name HN ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 50 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HD2# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 50 and name HE1 ) (resid 69 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 52 and name HA ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.660 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.230 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 4.880 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.760 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 6.980 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.390 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.600 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 54 and name HG# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 54 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 55 and name HB# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 55 and name HD# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 56 and name HN ) (resid 61 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 56 and name HG# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 56 and name HD# ) (resid 61 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.400 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.800 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 66 and name HA# ) (resid 69 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 67 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 67 and name HB# ) (resid 67 and name HE3 ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.470 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 6.920 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.530 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.490 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 67 and name HH2 ) (resid 71 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 68 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 68 and name HG# ) (resid 72 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.120 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 68 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 69 and name HN ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 69 and name HN ) (resid 72 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HN ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.790 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.040 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 71 and name HA ) (resid 76 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 71 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 71 and name HG# ) (resid 75 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.860 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 72 and name HG# ) (resid 73 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 76 and name HB# ) (resid 77 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.460 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 6.960 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.730 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.760 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 77 and name HN ) (resid 77 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 77 and name HB# ) (resid 80 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 81 and name HN ) (resid 97 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.630 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 83 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 83 and name HB# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 83 and name HB# ) (resid 95 and name HG2# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 83 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 83 and name HB# ) (resid 97 and name HE# ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 83 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.680 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 3 atoms have been selected out of 4878 NOE>assign (resid 84 and name HN ) (resid 84 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 84 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 84 and name HD# ) (resid 93 and name HB# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 84 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.210 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 5.920 SELRPN: 3 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE>assign (resid 88 and name HG# ) (resid 89 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.560 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 3.920 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 92 and name HB# ) (resid 94 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 1 atoms have been selected out of 4878 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4878 SELRPN: 2 atoms have been selected out of 4878 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -62.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -42.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -3 17 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PHI 50.0 70.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PSI 7.0 49.0 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -116 20 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 90 ARG+ PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4878 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4878 force-constant= 1 140 27 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============================ SET FLAGS ===================================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>flags exclude * FLAGS> include bond angle dihe impr vdw elec FLAGS> noe cdih coup oneb carb ncs dani FLAGS> vean sani prot harm FLAGS>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= START THE REFINEMENT ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>set seed $seed end X-PLOR> X-PLOR>! We loop untill we have an accepted structure, maximum trials=3 X-PLOR>evaluate ($end_count = 3) EVALUATE: symbol $END_COUNT set to 3.00000 (real) X-PLOR>evaluate ($count = 0) EVALUATE: symbol $COUNT set to 0.000000E+00 (real) X-PLOR> X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3201 atoms have been selected out of 4878 SELRPN: 3201 atoms have been selected out of 4878 SELRPN: 3201 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1677 atoms have been selected out of 4878 SELRPN: 1677 atoms have been selected out of 4878 SELRPN: 1677 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4878 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9603 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12598 exclusions, 4287 interactions(1-4) and 8311 GB exclusions NBONDS: found 477220 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7517.022 grad(E)=71.638 E(BOND)=1005.200 E(ANGL)=300.171 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1585.842 E(ELEC)=-11164.401 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7604.640 grad(E)=71.401 E(BOND)=1010.380 E(ANGL)=307.305 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1577.217 E(ELEC)=-11255.707 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7719.680 grad(E)=71.337 E(BOND)=1091.191 E(ANGL)=416.825 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1552.031 E(ELEC)=-11535.892 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7870.955 grad(E)=71.168 E(BOND)=1208.926 E(ANGL)=345.906 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1532.315 E(ELEC)=-11714.268 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-7929.058 grad(E)=71.216 E(BOND)=1406.632 E(ANGL)=307.420 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1512.481 E(ELEC)=-11911.756 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8129.077 grad(E)=71.161 E(BOND)=1441.417 E(ANGL)=309.539 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1516.854 E(ELEC)=-12153.052 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8264.061 grad(E)=71.420 E(BOND)=1713.394 E(ANGL)=328.775 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1538.842 E(ELEC)=-12601.237 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8599.715 grad(E)=71.811 E(BOND)=1574.946 E(ANGL)=377.381 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1587.587 E(ELEC)=-12895.795 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8599.765 grad(E)=71.829 E(BOND)=1574.760 E(ANGL)=380.122 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1588.542 E(ELEC)=-12899.354 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8929.142 grad(E)=71.572 E(BOND)=1569.087 E(ANGL)=383.225 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1638.083 E(ELEC)=-13275.703 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-8936.802 grad(E)=71.442 E(BOND)=1554.687 E(ANGL)=353.400 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1628.443 E(ELEC)=-13229.498 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9071.310 grad(E)=71.234 E(BOND)=1355.206 E(ANGL)=335.683 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1611.959 E(ELEC)=-13130.322 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-9073.110 grad(E)=71.189 E(BOND)=1369.959 E(ANGL)=327.881 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1613.461 E(ELEC)=-13140.577 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9138.243 grad(E)=71.116 E(BOND)=1287.486 E(ANGL)=311.246 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1608.754 E(ELEC)=-13101.894 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-9151.891 grad(E)=71.163 E(BOND)=1245.805 E(ANGL)=314.724 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1605.803 E(ELEC)=-13074.388 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9204.840 grad(E)=71.199 E(BOND)=1186.814 E(ANGL)=380.331 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1591.187 E(ELEC)=-13119.336 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9206.294 grad(E)=71.160 E(BOND)=1193.550 E(ANGL)=363.948 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1593.042 E(ELEC)=-13112.999 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9290.271 grad(E)=71.135 E(BOND)=1149.782 E(ANGL)=358.372 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1585.201 E(ELEC)=-13139.791 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-9365.501 grad(E)=71.268 E(BOND)=1141.189 E(ANGL)=355.973 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1578.919 E(ELEC)=-13197.747 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477506 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9553.468 grad(E)=71.290 E(BOND)=1260.556 E(ANGL)=333.263 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1553.319 E(ELEC)=-13456.771 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-9559.886 grad(E)=71.369 E(BOND)=1304.628 E(ANGL)=343.169 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1551.275 E(ELEC)=-13515.124 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-9564.858 grad(E)=71.571 E(BOND)=1653.834 E(ANGL)=390.984 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1521.946 E(ELEC)=-13887.788 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-9659.473 grad(E)=71.124 E(BOND)=1441.539 E(ANGL)=314.847 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1532.780 E(ELEC)=-13704.804 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9693.300 grad(E)=71.099 E(BOND)=1394.680 E(ANGL)=313.333 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1530.173 E(ELEC)=-13687.652 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-9722.610 grad(E)=71.148 E(BOND)=1329.934 E(ANGL)=317.602 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1525.349 E(ELEC)=-13651.660 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-9763.664 grad(E)=71.267 E(BOND)=1283.035 E(ANGL)=363.698 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1535.716 E(ELEC)=-13702.278 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-9769.973 grad(E)=71.167 E(BOND)=1291.776 E(ANGL)=338.444 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1532.462 E(ELEC)=-13688.821 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-9835.985 grad(E)=71.169 E(BOND)=1264.647 E(ANGL)=350.482 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1552.848 E(ELEC)=-13760.127 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-9847.098 grad(E)=71.238 E(BOND)=1266.586 E(ANGL)=367.756 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1569.855 E(ELEC)=-13807.460 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-9896.702 grad(E)=71.203 E(BOND)=1237.679 E(ANGL)=328.044 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1588.749 E(ELEC)=-13807.340 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-9903.132 grad(E)=71.124 E(BOND)=1241.971 E(ANGL)=322.568 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1583.484 E(ELEC)=-13807.321 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-9940.757 grad(E)=71.100 E(BOND)=1252.516 E(ANGL)=318.948 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1589.282 E(ELEC)=-13857.669 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-9998.848 grad(E)=71.203 E(BOND)=1345.610 E(ANGL)=337.834 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1619.240 E(ELEC)=-14057.697 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477945 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-10032.183 grad(E)=71.362 E(BOND)=1495.715 E(ANGL)=353.234 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1662.526 E(ELEC)=-14299.824 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-10058.672 grad(E)=71.163 E(BOND)=1417.783 E(ANGL)=326.091 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1641.732 E(ELEC)=-14200.443 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-10135.277 grad(E)=71.112 E(BOND)=1349.776 E(ANGL)=317.575 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1662.351 E(ELEC)=-14221.145 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-10173.754 grad(E)=71.169 E(BOND)=1304.682 E(ANGL)=319.173 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1694.842 E(ELEC)=-14248.616 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0011 ----------------------- | Etotal =-10095.673 grad(E)=71.809 E(BOND)=1301.146 E(ANGL)=508.937 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1735.935 E(ELEC)=-14397.857 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-10218.425 grad(E)=71.149 E(BOND)=1282.566 E(ANGL)=340.135 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1708.532 E(ELEC)=-14305.823 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-10265.000 grad(E)=71.109 E(BOND)=1220.958 E(ANGL)=333.880 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1692.462 E(ELEC)=-14268.466 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 4878 X-PLOR> vector do (refx=x) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refy=y) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refz=z) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1916 atoms have been selected out of 4878 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4878 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4878 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4878 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4878 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4878 SELRPN: 0 atoms have been selected out of 4878 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14634 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12598 exclusions, 4287 interactions(1-4) and 8311 GB exclusions NBONDS: found 478134 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10265.000 grad(E)=71.109 E(BOND)=1220.958 E(ANGL)=333.880 | | E(DIHE)=704.363 E(IMPR)=0.616 E(VDW )=1692.462 E(ELEC)=-14268.466 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10332.050 grad(E)=63.257 E(BOND)=1208.330 E(ANGL)=333.235 | | E(DIHE)=704.349 E(IMPR)=0.629 E(VDW )=1638.754 E(ELEC)=-14268.503 | | E(HARM)=0.000 E(CDIH)=8.531 E(NCS )=0.000 E(NOE )=42.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10678.856 grad(E)=31.545 E(BOND)=1106.467 E(ANGL)=327.903 | | E(DIHE)=704.229 E(IMPR)=9.015 E(VDW )=1391.437 E(ELEC)=-14268.812 | | E(HARM)=0.005 E(CDIH)=8.410 E(NCS )=0.000 E(NOE )=42.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-10944.389 grad(E)=22.171 E(BOND)=956.623 E(ANGL)=319.516 | | E(DIHE)=704.032 E(IMPR)=9.544 E(VDW )=1284.695 E(ELEC)=-14269.311 | | E(HARM)=0.030 E(CDIH)=8.215 E(NCS )=0.000 E(NOE )=42.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11245.955 grad(E)=17.031 E(BOND)=711.744 E(ANGL)=303.341 | | E(DIHE)=703.618 E(IMPR)=11.461 E(VDW )=1244.410 E(ELEC)=-14270.311 | | E(HARM)=0.148 E(CDIH)=7.824 E(NCS )=0.000 E(NOE )=41.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0001 ----------------------- | Etotal =-11413.176 grad(E)=13.975 E(BOND)=581.991 E(ANGL)=294.526 | | E(DIHE)=703.074 E(IMPR)=11.342 E(VDW )=1222.056 E(ELEC)=-14274.903 | | E(HARM)=0.368 E(CDIH)=7.290 E(NCS )=0.000 E(NOE )=41.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-11739.217 grad(E)=8.814 E(BOND)=389.282 E(ANGL)=274.900 | | E(DIHE)=700.689 E(IMPR)=10.912 E(VDW )=1133.773 E(ELEC)=-14294.768 | | E(HARM)=2.539 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=38.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0003 ----------------------- | Etotal =-11951.620 grad(E)=5.532 E(BOND)=308.959 E(ANGL)=261.448 | | E(DIHE)=699.462 E(IMPR)=10.097 E(VDW )=1058.421 E(ELEC)=-14332.062 | | E(HARM)=3.645 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=33.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-11994.813 grad(E)=7.641 E(BOND)=340.089 E(ANGL)=261.851 | | E(DIHE)=698.626 E(IMPR)=9.552 E(VDW )=1012.251 E(ELEC)=-14357.864 | | E(HARM)=5.177 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=31.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-12110.089 grad(E)=6.655 E(BOND)=360.493 E(ANGL)=204.382 | | E(DIHE)=696.099 E(IMPR)=134.879 E(VDW )=896.018 E(ELEC)=-14442.196 | | E(HARM)=11.418 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=23.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0041 ----------------------- | Etotal =2232.128 grad(E)=102.450 E(BOND)=12707.065 E(ANGL)=2387.838 | | E(DIHE)=691.020 E(IMPR)=482.275 E(VDW )=647.303 E(ELEC)=-15196.161 | | E(HARM)=273.934 E(CDIH)=230.744 E(NCS )=0.000 E(NOE )=8.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-12271.259 grad(E)=5.213 E(BOND)=348.412 E(ANGL)=191.947 | | E(DIHE)=692.423 E(IMPR)=153.085 E(VDW )=803.624 E(ELEC)=-14504.512 | | E(HARM)=20.382 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=17.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-12215.822 grad(E)=10.294 E(BOND)=502.224 E(ANGL)=225.751 | | E(DIHE)=689.042 E(IMPR)=147.013 E(VDW )=732.163 E(ELEC)=-14566.478 | | E(HARM)=33.883 E(CDIH)=7.934 E(NCS )=0.000 E(NOE )=12.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-12282.655 grad(E)=6.241 E(BOND)=374.818 E(ANGL)=197.185 | | E(DIHE)=691.388 E(IMPR)=150.099 E(VDW )=780.545 E(ELEC)=-14522.882 | | E(HARM)=23.899 E(CDIH)=6.501 E(NCS )=0.000 E(NOE )=15.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-12381.714 grad(E)=8.150 E(BOND)=400.811 E(ANGL)=206.995 | | E(DIHE)=687.697 E(IMPR)=119.026 E(VDW )=715.062 E(ELEC)=-14566.710 | | E(HARM)=38.495 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=11.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0002 ----------------------- | Etotal =-12400.109 grad(E)=5.572 E(BOND)=358.854 E(ANGL)=197.948 | | E(DIHE)=688.704 E(IMPR)=125.024 E(VDW )=732.025 E(ELEC)=-14554.324 | | E(HARM)=33.668 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=12.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-12520.151 grad(E)=3.606 E(BOND)=312.835 E(ANGL)=200.026 | | E(DIHE)=686.540 E(IMPR)=110.578 E(VDW )=693.694 E(ELEC)=-14583.698 | | E(HARM)=44.976 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=10.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-12531.743 grad(E)=4.721 E(BOND)=320.241 E(ANGL)=206.596 | | E(DIHE)=685.670 E(IMPR)=107.607 E(VDW )=679.223 E(ELEC)=-14595.994 | | E(HARM)=50.524 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=9.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12586.521 grad(E)=5.919 E(BOND)=329.348 E(ANGL)=218.347 | | E(DIHE)=682.581 E(IMPR)=100.293 E(VDW )=640.098 E(ELEC)=-14638.070 | | E(HARM)=67.648 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=8.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0002 ----------------------- | Etotal =-12600.063 grad(E)=3.853 E(BOND)=302.997 E(ANGL)=210.674 | | E(DIHE)=683.501 E(IMPR)=101.654 E(VDW )=651.242 E(ELEC)=-14625.332 | | E(HARM)=61.966 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=9.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-12661.165 grad(E)=3.070 E(BOND)=286.499 E(ANGL)=202.646 | | E(DIHE)=682.392 E(IMPR)=100.289 E(VDW )=636.969 E(ELEC)=-14651.125 | | E(HARM)=69.271 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=9.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0002 ----------------------- | Etotal =-12670.968 grad(E)=4.243 E(BOND)=296.170 E(ANGL)=202.517 | | E(DIHE)=681.762 E(IMPR)=100.003 E(VDW )=629.177 E(ELEC)=-14666.329 | | E(HARM)=74.121 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=8.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12741.606 grad(E)=4.275 E(BOND)=304.520 E(ANGL)=198.259 | | E(DIHE)=680.809 E(IMPR)=96.525 E(VDW )=605.752 E(ELEC)=-14728.269 | | E(HARM)=88.316 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=9.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12741.607 grad(E)=4.292 E(BOND)=304.745 E(ANGL)=198.300 | | E(DIHE)=680.806 E(IMPR)=96.517 E(VDW )=605.669 E(ELEC)=-14728.509 | | E(HARM)=88.377 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=9.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12803.718 grad(E)=3.872 E(BOND)=314.755 E(ANGL)=206.986 | | E(DIHE)=679.959 E(IMPR)=93.195 E(VDW )=586.525 E(ELEC)=-14803.837 | | E(HARM)=105.787 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=9.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-12804.720 grad(E)=3.398 E(BOND)=307.949 E(ANGL)=204.374 | | E(DIHE)=680.043 E(IMPR)=93.415 E(VDW )=588.445 E(ELEC)=-14795.394 | | E(HARM)=103.626 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=9.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-12853.939 grad(E)=3.068 E(BOND)=305.541 E(ANGL)=198.648 | | E(DIHE)=679.455 E(IMPR)=93.368 E(VDW )=583.724 E(ELEC)=-14841.903 | | E(HARM)=114.311 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=9.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-12856.623 grad(E)=3.844 E(BOND)=313.849 E(ANGL)=198.908 | | E(DIHE)=679.292 E(IMPR)=93.508 E(VDW )=582.602 E(ELEC)=-14855.624 | | E(HARM)=117.755 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=10.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-12914.429 grad(E)=3.359 E(BOND)=321.037 E(ANGL)=191.259 | | E(DIHE)=678.452 E(IMPR)=93.882 E(VDW )=576.964 E(ELEC)=-14924.138 | | E(HARM)=133.945 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=11.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-12915.153 grad(E)=3.742 E(BOND)=326.553 E(ANGL)=191.652 | | E(DIHE)=678.348 E(IMPR)=94.029 E(VDW )=576.439 E(ELEC)=-14932.738 | | E(HARM)=136.168 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=11.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12970.315 grad(E)=3.538 E(BOND)=328.440 E(ANGL)=191.409 | | E(DIHE)=677.064 E(IMPR)=94.952 E(VDW )=568.863 E(ELEC)=-15000.548 | | E(HARM)=155.447 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=11.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12970.324 grad(E)=3.493 E(BOND)=327.899 E(ANGL)=191.278 | | E(DIHE)=677.080 E(IMPR)=94.931 E(VDW )=568.940 E(ELEC)=-14999.685 | | E(HARM)=155.182 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=11.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-13011.848 grad(E)=3.677 E(BOND)=329.215 E(ANGL)=195.291 | | E(DIHE)=675.455 E(IMPR)=93.452 E(VDW )=563.856 E(ELEC)=-15055.897 | | E(HARM)=172.769 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=11.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-13012.625 grad(E)=3.215 E(BOND)=324.628 E(ANGL)=193.875 | | E(DIHE)=675.645 E(IMPR)=93.562 E(VDW )=564.348 E(ELEC)=-15049.182 | | E(HARM)=170.535 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=11.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-13054.913 grad(E)=2.747 E(BOND)=312.118 E(ANGL)=198.613 | | E(DIHE)=674.233 E(IMPR)=92.155 E(VDW )=564.239 E(ELEC)=-15093.629 | | E(HARM)=183.283 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=11.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-13056.387 grad(E)=3.283 E(BOND)=315.306 E(ANGL)=201.015 | | E(DIHE)=673.922 E(IMPR)=91.979 E(VDW )=564.388 E(ELEC)=-15103.631 | | E(HARM)=186.360 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=11.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13101.699 grad(E)=3.201 E(BOND)=298.928 E(ANGL)=206.768 | | E(DIHE)=672.116 E(IMPR)=91.512 E(VDW )=567.588 E(ELEC)=-15154.896 | | E(HARM)=202.411 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=12.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13101.768 grad(E)=3.329 E(BOND)=299.597 E(ANGL)=207.281 | | E(DIHE)=672.045 E(IMPR)=91.531 E(VDW )=567.760 E(ELEC)=-15156.973 | | E(HARM)=203.111 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=12.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13143.551 grad(E)=3.400 E(BOND)=298.474 E(ANGL)=215.029 | | E(DIHE)=669.646 E(IMPR)=89.616 E(VDW )=572.442 E(ELEC)=-15223.692 | | E(HARM)=221.317 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=12.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-13143.810 grad(E)=3.141 E(BOND)=296.152 E(ANGL)=213.840 | | E(DIHE)=669.818 E(IMPR)=89.700 E(VDW )=572.018 E(ELEC)=-15218.812 | | E(HARM)=219.889 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=12.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14634 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13363.700 grad(E)=3.160 E(BOND)=296.152 E(ANGL)=213.840 | | E(DIHE)=669.818 E(IMPR)=89.700 E(VDW )=572.018 E(ELEC)=-15218.812 | | E(HARM)=0.000 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=12.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13372.471 grad(E)=2.435 E(BOND)=291.795 E(ANGL)=212.814 | | E(DIHE)=669.796 E(IMPR)=89.558 E(VDW )=571.817 E(ELEC)=-15221.687 | | E(HARM)=0.005 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=12.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13384.028 grad(E)=2.034 E(BOND)=292.323 E(ANGL)=210.893 | | E(DIHE)=669.735 E(IMPR)=89.152 E(VDW )=571.232 E(ELEC)=-15230.508 | | E(HARM)=0.079 E(CDIH)=1.180 E(NCS )=0.000 E(NOE )=11.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13397.634 grad(E)=1.566 E(BOND)=295.936 E(ANGL)=206.557 | | E(DIHE)=669.595 E(IMPR)=88.211 E(VDW )=570.513 E(ELEC)=-15241.565 | | E(HARM)=0.148 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=11.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13405.959 grad(E)=2.433 E(BOND)=312.016 E(ANGL)=202.072 | | E(DIHE)=669.376 E(IMPR)=86.927 E(VDW )=569.488 E(ELEC)=-15259.356 | | E(HARM)=0.401 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=11.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13432.128 grad(E)=1.913 E(BOND)=323.651 E(ANGL)=194.428 | | E(DIHE)=668.846 E(IMPR)=86.424 E(VDW )=569.424 E(ELEC)=-15289.277 | | E(HARM)=1.246 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=11.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13433.088 grad(E)=2.275 E(BOND)=329.730 E(ANGL)=193.954 | | E(DIHE)=668.730 E(IMPR)=86.445 E(VDW )=569.505 E(ELEC)=-15296.210 | | E(HARM)=1.535 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=10.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13456.963 grad(E)=2.541 E(BOND)=332.123 E(ANGL)=196.263 | | E(DIHE)=668.065 E(IMPR)=87.540 E(VDW )=570.689 E(ELEC)=-15328.033 | | E(HARM)=3.337 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=10.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13456.964 grad(E)=2.559 E(BOND)=332.262 E(ANGL)=196.316 | | E(DIHE)=668.061 E(IMPR)=87.551 E(VDW )=570.701 E(ELEC)=-15328.262 | | E(HARM)=3.353 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=10.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-13487.832 grad(E)=2.028 E(BOND)=315.310 E(ANGL)=203.557 | | E(DIHE)=667.336 E(IMPR)=89.252 E(VDW )=573.867 E(ELEC)=-15355.755 | | E(HARM)=6.099 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=10.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-13490.737 grad(E)=2.659 E(BOND)=315.079 E(ANGL)=208.557 | | E(DIHE)=667.043 E(IMPR)=90.169 E(VDW )=575.477 E(ELEC)=-15367.206 | | E(HARM)=7.562 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=9.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-13523.733 grad(E)=2.768 E(BOND)=304.993 E(ANGL)=219.975 | | E(DIHE)=665.865 E(IMPR)=93.073 E(VDW )=579.657 E(ELEC)=-15413.246 | | E(HARM)=13.798 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=9.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13523.741 grad(E)=2.724 E(BOND)=304.748 E(ANGL)=219.715 | | E(DIHE)=665.883 E(IMPR)=93.019 E(VDW )=579.577 E(ELEC)=-15412.509 | | E(HARM)=13.680 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=9.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13556.792 grad(E)=3.099 E(BOND)=309.897 E(ANGL)=227.493 | | E(DIHE)=664.287 E(IMPR)=96.518 E(VDW )=584.866 E(ELEC)=-15473.865 | | E(HARM)=22.164 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=9.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13556.794 grad(E)=3.075 E(BOND)=309.673 E(ANGL)=227.394 | | E(DIHE)=664.299 E(IMPR)=96.489 E(VDW )=584.820 E(ELEC)=-15473.402 | | E(HARM)=22.090 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=9.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-13599.151 grad(E)=2.576 E(BOND)=311.596 E(ANGL)=230.706 | | E(DIHE)=662.736 E(IMPR)=100.108 E(VDW )=593.387 E(ELEC)=-15541.950 | | E(HARM)=33.110 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=8.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-13602.767 grad(E)=3.342 E(BOND)=320.516 E(ANGL)=235.044 | | E(DIHE)=662.144 E(IMPR)=101.714 E(VDW )=597.134 E(ELEC)=-15568.793 | | E(HARM)=38.176 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=8.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13646.601 grad(E)=2.944 E(BOND)=326.621 E(ANGL)=244.780 | | E(DIHE)=660.418 E(IMPR)=105.910 E(VDW )=612.982 E(ELEC)=-15667.562 | | E(HARM)=59.133 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=8.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-13646.716 grad(E)=2.803 E(BOND)=324.765 E(ANGL)=243.861 | | E(DIHE)=660.502 E(IMPR)=105.677 E(VDW )=612.143 E(ELEC)=-15662.721 | | E(HARM)=57.982 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=8.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13677.100 grad(E)=2.854 E(BOND)=333.295 E(ANGL)=245.763 | | E(DIHE)=659.454 E(IMPR)=105.965 E(VDW )=623.752 E(ELEC)=-15729.370 | | E(HARM)=73.140 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=8.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13677.101 grad(E)=2.866 E(BOND)=333.451 E(ANGL)=245.787 | | E(DIHE)=659.449 E(IMPR)=105.967 E(VDW )=623.809 E(ELEC)=-15729.684 | | E(HARM)=73.216 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=8.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13717.144 grad(E)=2.568 E(BOND)=339.616 E(ANGL)=240.375 | | E(DIHE)=658.441 E(IMPR)=103.551 E(VDW )=635.884 E(ELEC)=-15796.362 | | E(HARM)=89.935 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=8.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-13721.644 grad(E)=3.475 E(BOND)=352.813 E(ANGL)=239.960 | | E(DIHE)=657.981 E(IMPR)=102.690 E(VDW )=641.910 E(ELEC)=-15827.690 | | E(HARM)=98.550 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=9.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-13772.621 grad(E)=2.911 E(BOND)=356.789 E(ANGL)=232.052 | | E(DIHE)=656.036 E(IMPR)=101.631 E(VDW )=659.905 E(ELEC)=-15921.391 | | E(HARM)=128.467 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=9.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-13773.793 grad(E)=3.355 E(BOND)=362.791 E(ANGL)=232.100 | | E(DIHE)=655.690 E(IMPR)=101.689 E(VDW )=663.373 E(ELEC)=-15938.151 | | E(HARM)=134.331 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=10.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13812.522 grad(E)=3.266 E(BOND)=358.003 E(ANGL)=233.658 | | E(DIHE)=653.740 E(IMPR)=102.115 E(VDW )=684.546 E(ELEC)=-16033.441 | | E(HARM)=173.761 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=11.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-13814.090 grad(E)=2.696 E(BOND)=353.287 E(ANGL)=231.818 | | E(DIHE)=654.056 E(IMPR)=101.890 E(VDW )=680.807 E(ELEC)=-16017.589 | | E(HARM)=166.780 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=11.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13837.571 grad(E)=2.418 E(BOND)=342.936 E(ANGL)=234.046 | | E(DIHE)=652.895 E(IMPR)=101.637 E(VDW )=691.808 E(ELEC)=-16063.384 | | E(HARM)=188.459 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=11.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13837.730 grad(E)=2.239 E(BOND)=342.213 E(ANGL)=233.596 | | E(DIHE)=652.981 E(IMPR)=101.640 E(VDW )=690.940 E(ELEC)=-16059.895 | | E(HARM)=186.748 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=11.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13858.243 grad(E)=1.796 E(BOND)=328.887 E(ANGL)=234.108 | | E(DIHE)=652.035 E(IMPR)=100.911 E(VDW )=696.560 E(ELEC)=-16084.096 | | E(HARM)=199.820 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=11.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-13860.126 grad(E)=2.288 E(BOND)=328.376 E(ANGL)=235.277 | | E(DIHE)=651.652 E(IMPR)=100.684 E(VDW )=698.985 E(ELEC)=-16094.077 | | E(HARM)=205.401 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=11.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13882.602 grad(E)=2.402 E(BOND)=320.590 E(ANGL)=238.433 | | E(DIHE)=650.139 E(IMPR)=99.594 E(VDW )=705.473 E(ELEC)=-16134.729 | | E(HARM)=224.044 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=11.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13882.602 grad(E)=2.411 E(BOND)=320.626 E(ANGL)=238.460 | | E(DIHE)=650.133 E(IMPR)=99.591 E(VDW )=705.501 E(ELEC)=-16134.892 | | E(HARM)=224.121 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=11.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13908.052 grad(E)=2.209 E(BOND)=324.698 E(ANGL)=245.948 | | E(DIHE)=648.617 E(IMPR)=99.114 E(VDW )=708.279 E(ELEC)=-16191.159 | | E(HARM)=243.206 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=10.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13908.477 grad(E)=2.492 E(BOND)=327.579 E(ANGL)=247.736 | | E(DIHE)=648.397 E(IMPR)=99.120 E(VDW )=708.794 E(ELEC)=-16199.482 | | E(HARM)=246.156 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=10.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13928.653 grad(E)=2.495 E(BOND)=345.896 E(ANGL)=260.457 | | E(DIHE)=646.472 E(IMPR)=98.784 E(VDW )=711.288 E(ELEC)=-16273.874 | | E(HARM)=269.476 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=10.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-13929.666 grad(E)=2.035 E(BOND)=339.122 E(ANGL)=257.450 | | E(DIHE)=646.817 E(IMPR)=98.765 E(VDW )=710.698 E(ELEC)=-16260.463 | | E(HARM)=265.114 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=10.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13945.098 grad(E)=1.840 E(BOND)=347.106 E(ANGL)=261.875 | | E(DIHE)=645.777 E(IMPR)=99.063 E(VDW )=711.590 E(ELEC)=-16299.792 | | E(HARM)=277.031 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=10.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13945.351 grad(E)=2.054 E(BOND)=349.767 E(ANGL)=262.781 | | E(DIHE)=645.627 E(IMPR)=99.127 E(VDW )=711.769 E(ELEC)=-16305.512 | | E(HARM)=278.816 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=10.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13962.300 grad(E)=1.956 E(BOND)=354.723 E(ANGL)=267.314 | | E(DIHE)=644.508 E(IMPR)=98.738 E(VDW )=713.121 E(ELEC)=-16345.031 | | E(HARM)=292.028 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=9.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4878 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1916 atoms have been selected out of 4878 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34731 -5.74052 -23.63826 velocity [A/ps] : 0.01007 -0.01621 -0.00673 ang. mom. [amu A/ps] : 80466.27545 3957.44078 37659.45020 kin. ener. [Kcal/mol] : 0.11933 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34731 -5.74052 -23.63826 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12819.869 E(kin)=1434.460 temperature=98.654 | | Etotal =-14254.329 grad(E)=2.025 E(BOND)=354.723 E(ANGL)=267.314 | | E(DIHE)=644.508 E(IMPR)=98.738 E(VDW )=713.121 E(ELEC)=-16345.031 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=9.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11485.134 E(kin)=1286.397 temperature=88.471 | | Etotal =-12771.531 grad(E)=16.130 E(BOND)=754.248 E(ANGL)=577.268 | | E(DIHE)=640.398 E(IMPR)=120.431 E(VDW )=675.487 E(ELEC)=-16035.405 | | E(HARM)=479.495 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=13.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11987.636 E(kin)=1238.433 temperature=85.173 | | Etotal =-13226.069 grad(E)=13.263 E(BOND)=612.360 E(ANGL)=472.927 | | E(DIHE)=644.443 E(IMPR)=110.477 E(VDW )=734.018 E(ELEC)=-16179.944 | | E(HARM)=363.268 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=12.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=419.379 E(kin)=143.548 temperature=9.872 | | Etotal =340.417 grad(E)=2.241 E(BOND)=78.427 E(ANGL)=66.516 | | E(DIHE)=2.285 E(IMPR)=5.241 E(VDW )=33.699 E(ELEC)=91.386 | | E(HARM)=165.520 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=1.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11685.082 E(kin)=1469.794 temperature=101.084 | | Etotal =-13154.876 grad(E)=15.095 E(BOND)=587.659 E(ANGL)=547.788 | | E(DIHE)=636.602 E(IMPR)=117.601 E(VDW )=794.232 E(ELEC)=-16288.344 | | E(HARM)=429.350 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=14.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11556.619 E(kin)=1493.367 temperature=102.706 | | Etotal =-13049.986 grad(E)=14.439 E(BOND)=645.295 E(ANGL)=522.362 | | E(DIHE)=639.703 E(IMPR)=119.802 E(VDW )=736.512 E(ELEC)=-16206.292 | | E(HARM)=474.013 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=14.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.184 E(kin)=99.314 temperature=6.830 | | Etotal =120.409 grad(E)=1.506 E(BOND)=69.942 E(ANGL)=49.377 | | E(DIHE)=1.496 E(IMPR)=2.726 E(VDW )=37.645 E(ELEC)=95.285 | | E(HARM)=23.756 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=0.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11772.127 E(kin)=1365.900 temperature=93.939 | | Etotal =-13138.027 grad(E)=13.851 E(BOND)=628.827 E(ANGL)=497.644 | | E(DIHE)=642.073 E(IMPR)=115.140 E(VDW )=735.265 E(ELEC)=-16193.118 | | E(HARM)=418.640 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=13.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=369.559 E(kin)=177.433 temperature=12.203 | | Etotal =270.079 grad(E)=1.998 E(BOND)=76.109 E(ANGL)=63.578 | | E(DIHE)=3.057 E(IMPR)=6.260 E(VDW )=35.748 E(ELEC)=94.281 | | E(HARM)=130.563 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=1.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11664.573 E(kin)=1518.191 temperature=104.413 | | Etotal =-13182.764 grad(E)=13.352 E(BOND)=635.364 E(ANGL)=472.469 | | E(DIHE)=642.605 E(IMPR)=125.596 E(VDW )=697.299 E(ELEC)=-16219.749 | | E(HARM)=445.947 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=13.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11675.244 E(kin)=1452.102 temperature=99.868 | | Etotal =-13127.346 grad(E)=14.079 E(BOND)=635.930 E(ANGL)=505.958 | | E(DIHE)=640.457 E(IMPR)=118.160 E(VDW )=744.131 E(ELEC)=-16229.060 | | E(HARM)=439.699 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=13.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.901 E(kin)=79.870 temperature=5.493 | | Etotal =77.221 grad(E)=1.167 E(BOND)=57.553 E(ANGL)=34.292 | | E(DIHE)=2.638 E(IMPR)=3.367 E(VDW )=26.887 E(ELEC)=32.011 | | E(HARM)=13.333 E(CDIH)=0.749 E(NCS )=0.000 E(NOE )=0.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11739.833 E(kin)=1394.634 temperature=95.915 | | Etotal =-13134.467 grad(E)=13.927 E(BOND)=631.195 E(ANGL)=500.415 | | E(DIHE)=641.535 E(IMPR)=116.147 E(VDW )=738.220 E(ELEC)=-16205.099 | | E(HARM)=425.660 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=13.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=305.355 E(kin)=157.372 temperature=10.823 | | Etotal =225.036 grad(E)=1.768 E(BOND)=70.548 E(ANGL)=55.697 | | E(DIHE)=3.022 E(IMPR)=5.651 E(VDW )=33.323 E(ELEC)=80.960 | | E(HARM)=107.342 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=1.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11704.912 E(kin)=1391.398 temperature=95.693 | | Etotal =-13096.310 grad(E)=14.516 E(BOND)=675.880 E(ANGL)=499.035 | | E(DIHE)=650.209 E(IMPR)=113.898 E(VDW )=757.135 E(ELEC)=-16246.763 | | E(HARM)=433.851 E(CDIH)=6.781 E(NCS )=0.000 E(NOE )=13.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11691.716 E(kin)=1459.108 temperature=100.349 | | Etotal =-13150.825 grad(E)=14.081 E(BOND)=627.770 E(ANGL)=496.010 | | E(DIHE)=648.078 E(IMPR)=122.809 E(VDW )=723.045 E(ELEC)=-16230.086 | | E(HARM)=443.265 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=13.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.122 E(kin)=57.892 temperature=3.981 | | Etotal =54.324 grad(E)=0.721 E(BOND)=43.083 E(ANGL)=21.608 | | E(DIHE)=2.300 E(IMPR)=6.101 E(VDW )=27.083 E(ELEC)=18.816 | | E(HARM)=6.394 E(CDIH)=0.921 E(NCS )=0.000 E(NOE )=2.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11727.804 E(kin)=1410.753 temperature=97.024 | | Etotal =-13138.556 grad(E)=13.966 E(BOND)=630.339 E(ANGL)=499.314 | | E(DIHE)=643.171 E(IMPR)=117.812 E(VDW )=734.426 E(ELEC)=-16211.346 | | E(HARM)=430.061 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=13.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=265.323 E(kin)=142.098 temperature=9.773 | | Etotal =196.898 grad(E)=1.574 E(BOND)=64.800 E(ANGL)=49.467 | | E(DIHE)=4.025 E(IMPR)=6.448 E(VDW )=32.548 E(ELEC)=71.565 | | E(HARM)=93.328 E(CDIH)=1.069 E(NCS )=0.000 E(NOE )=1.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34784 -5.73872 -23.63478 velocity [A/ps] : -0.02431 0.01479 -0.02039 ang. mom. [amu A/ps] : 11519.14220 16842.69089 18163.98561 kin. ener. [Kcal/mol] : 0.35717 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 200.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1916 atoms have been selected out of 4878 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34784 -5.73872 -23.63478 velocity [A/ps] : 0.02831 0.01988 0.01119 ang. mom. [amu A/ps] : 51719.15490 -36063.29072 -1653.10135 kin. ener. [Kcal/mol] : 0.38520 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34784 -5.73872 -23.63478 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10597.966 E(kin)=2932.195 temperature=201.660 | | Etotal =-13530.161 grad(E)=14.211 E(BOND)=675.880 E(ANGL)=499.035 | | E(DIHE)=650.209 E(IMPR)=113.898 E(VDW )=757.135 E(ELEC)=-16246.763 | | E(HARM)=0.000 E(CDIH)=6.781 E(NCS )=0.000 E(NOE )=13.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8758.099 E(kin)=2765.277 temperature=190.181 | | Etotal =-11523.376 grad(E)=23.392 E(BOND)=1260.483 E(ANGL)=863.392 | | E(DIHE)=642.178 E(IMPR)=139.407 E(VDW )=659.090 E(ELEC)=-15947.717 | | E(HARM)=838.721 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=16.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9465.179 E(kin)=2608.538 temperature=179.401 | | Etotal =-12073.717 grad(E)=21.272 E(BOND)=1049.812 E(ANGL)=772.206 | | E(DIHE)=648.678 E(IMPR)=127.954 E(VDW )=761.416 E(ELEC)=-16133.404 | | E(HARM)=675.059 E(CDIH)=7.294 E(NCS )=0.000 E(NOE )=17.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=598.363 E(kin)=185.869 temperature=12.783 | | Etotal =494.794 grad(E)=1.888 E(BOND)=102.089 E(ANGL)=91.273 | | E(DIHE)=3.148 E(IMPR)=7.660 E(VDW )=65.866 E(ELEC)=119.195 | | E(HARM)=291.177 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=2.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8824.801 E(kin)=2914.501 temperature=200.443 | | Etotal =-11739.301 grad(E)=23.587 E(BOND)=1087.471 E(ANGL)=862.203 | | E(DIHE)=631.852 E(IMPR)=128.024 E(VDW )=833.216 E(ELEC)=-16072.540 | | E(HARM)=770.036 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=15.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8773.385 E(kin)=2924.140 temperature=201.106 | | Etotal =-11697.525 grad(E)=22.693 E(BOND)=1136.996 E(ANGL)=845.350 | | E(DIHE)=635.597 E(IMPR)=130.089 E(VDW )=770.304 E(ELEC)=-16036.432 | | E(HARM)=797.792 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=16.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.834 E(kin)=96.529 temperature=6.639 | | Etotal =98.506 grad(E)=1.005 E(BOND)=62.820 E(ANGL)=53.589 | | E(DIHE)=2.006 E(IMPR)=5.941 E(VDW )=46.326 E(ELEC)=50.618 | | E(HARM)=11.384 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=1.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9119.282 E(kin)=2766.339 temperature=190.254 | | Etotal =-11885.621 grad(E)=21.982 E(BOND)=1093.404 E(ANGL)=808.778 | | E(DIHE)=642.137 E(IMPR)=129.021 E(VDW )=765.860 E(ELEC)=-16084.918 | | E(HARM)=736.426 E(CDIH)=6.702 E(NCS )=0.000 E(NOE )=16.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=546.882 E(kin)=216.411 temperature=14.884 | | Etotal =403.289 grad(E)=1.671 E(BOND)=95.312 E(ANGL)=83.299 | | E(DIHE)=7.053 E(IMPR)=6.937 E(VDW )=57.114 E(ELEC)=103.613 | | E(HARM)=214.995 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=2.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8753.754 E(kin)=2914.936 temperature=200.473 | | Etotal =-11668.690 grad(E)=22.533 E(BOND)=1120.149 E(ANGL)=842.420 | | E(DIHE)=641.156 E(IMPR)=133.885 E(VDW )=739.233 E(ELEC)=-15986.693 | | E(HARM)=816.634 E(CDIH)=8.530 E(NCS )=0.000 E(NOE )=15.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8818.296 E(kin)=2895.312 temperature=199.124 | | Etotal =-11713.609 grad(E)=22.574 E(BOND)=1122.934 E(ANGL)=832.526 | | E(DIHE)=637.846 E(IMPR)=123.245 E(VDW )=778.569 E(ELEC)=-16005.553 | | E(HARM)=773.449 E(CDIH)=6.991 E(NCS )=0.000 E(NOE )=16.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.571 E(kin)=77.892 temperature=5.357 | | Etotal =85.785 grad(E)=0.809 E(BOND)=55.345 E(ANGL)=42.566 | | E(DIHE)=3.101 E(IMPR)=4.743 E(VDW )=34.872 E(ELEC)=36.686 | | E(HARM)=33.334 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=2.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9018.953 E(kin)=2809.330 temperature=193.210 | | Etotal =-11828.283 grad(E)=22.179 E(BOND)=1103.247 E(ANGL)=816.694 | | E(DIHE)=640.707 E(IMPR)=127.096 E(VDW )=770.096 E(ELEC)=-16058.463 | | E(HARM)=748.767 E(CDIH)=6.798 E(NCS )=0.000 E(NOE )=16.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=468.928 E(kin)=192.201 temperature=13.219 | | Etotal =342.719 grad(E)=1.469 E(BOND)=85.271 E(ANGL)=73.179 | | E(DIHE)=6.361 E(IMPR)=6.855 E(VDW )=51.146 E(ELEC)=94.897 | | E(HARM)=177.455 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=2.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8859.626 E(kin)=3000.764 temperature=206.376 | | Etotal =-11860.390 grad(E)=21.524 E(BOND)=1083.217 E(ANGL)=771.416 | | E(DIHE)=656.000 E(IMPR)=121.501 E(VDW )=781.454 E(ELEC)=-16028.865 | | E(HARM)=732.072 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=16.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8800.950 E(kin)=2927.711 temperature=201.352 | | Etotal =-11728.661 grad(E)=22.574 E(BOND)=1131.666 E(ANGL)=831.024 | | E(DIHE)=648.669 E(IMPR)=128.526 E(VDW )=759.383 E(ELEC)=-16031.460 | | E(HARM)=779.835 E(CDIH)=6.880 E(NCS )=0.000 E(NOE )=16.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.378 E(kin)=54.707 temperature=3.762 | | Etotal =63.245 grad(E)=0.563 E(BOND)=40.116 E(ANGL)=30.357 | | E(DIHE)=4.527 E(IMPR)=5.451 E(VDW )=18.343 E(ELEC)=16.026 | | E(HARM)=34.127 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=1.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8964.452 E(kin)=2838.925 temperature=195.246 | | Etotal =-11803.378 grad(E)=22.278 E(BOND)=1110.352 E(ANGL)=820.276 | | E(DIHE)=642.697 E(IMPR)=127.453 E(VDW )=767.418 E(ELEC)=-16051.713 | | E(HARM)=756.534 E(CDIH)=6.819 E(NCS )=0.000 E(NOE )=16.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=417.245 E(kin)=176.300 temperature=12.125 | | Etotal =301.584 grad(E)=1.314 E(BOND)=77.505 E(ANGL)=65.462 | | E(DIHE)=6.882 E(IMPR)=6.562 E(VDW )=45.470 E(ELEC)=83.397 | | E(HARM)=155.209 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=2.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34830 -5.74224 -23.63696 velocity [A/ps] : -0.00585 -0.02343 0.05365 ang. mom. [amu A/ps] : 89172.29190 -50788.64646 98017.51502 kin. ener. [Kcal/mol] : 1.00884 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 300.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1916 atoms have been selected out of 4878 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34830 -5.74224 -23.63696 velocity [A/ps] : -0.02779 0.02261 -0.03397 ang. mom. [amu A/ps] :-130585.28578 105497.62941 158390.33472 kin. ener. [Kcal/mol] : 0.71042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34830 -5.74224 -23.63696 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8117.363 E(kin)=4475.099 temperature=307.773 | | Etotal =-12592.462 grad(E)=21.125 E(BOND)=1083.217 E(ANGL)=771.416 | | E(DIHE)=656.000 E(IMPR)=121.501 E(VDW )=781.454 E(ELEC)=-16028.865 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=16.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5774.797 E(kin)=4161.304 temperature=286.192 | | Etotal =-9936.101 grad(E)=29.091 E(BOND)=1746.357 E(ANGL)=1182.955 | | E(DIHE)=650.517 E(IMPR)=141.445 E(VDW )=701.926 E(ELEC)=-15656.460 | | E(HARM)=1269.215 E(CDIH)=8.330 E(NCS )=0.000 E(NOE )=19.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6749.795 E(kin)=3975.731 temperature=273.429 | | Etotal =-10725.526 grad(E)=26.906 E(BOND)=1496.276 E(ANGL)=1077.591 | | E(DIHE)=654.979 E(IMPR)=134.849 E(VDW )=786.591 E(ELEC)=-15908.378 | | E(HARM)=1003.787 E(CDIH)=7.563 E(NCS )=0.000 E(NOE )=21.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=775.950 E(kin)=210.565 temperature=14.482 | | Etotal =678.121 grad(E)=1.708 E(BOND)=123.402 E(ANGL)=102.805 | | E(DIHE)=3.706 E(IMPR)=8.606 E(VDW )=74.920 E(ELEC)=138.264 | | E(HARM)=436.964 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=2.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5840.916 E(kin)=4391.481 temperature=302.022 | | Etotal =-10232.398 grad(E)=29.095 E(BOND)=1571.489 E(ANGL)=1236.258 | | E(DIHE)=637.011 E(IMPR)=139.341 E(VDW )=892.086 E(ELEC)=-15844.572 | | E(HARM)=1102.108 E(CDIH)=14.818 E(NCS )=0.000 E(NOE )=19.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5820.670 E(kin)=4379.920 temperature=301.227 | | Etotal =-10200.590 grad(E)=28.480 E(BOND)=1620.336 E(ANGL)=1174.968 | | E(DIHE)=646.678 E(IMPR)=138.059 E(VDW )=767.458 E(ELEC)=-15689.229 | | E(HARM)=1113.781 E(CDIH)=9.339 E(NCS )=0.000 E(NOE )=18.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.953 E(kin)=106.019 temperature=7.291 | | Etotal =106.836 grad(E)=1.012 E(BOND)=75.491 E(ANGL)=63.486 | | E(DIHE)=6.869 E(IMPR)=2.635 E(VDW )=70.374 E(ELEC)=76.445 | | E(HARM)=40.009 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=3.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6285.233 E(kin)=4177.826 temperature=287.328 | | Etotal =-10463.058 grad(E)=27.693 E(BOND)=1558.306 E(ANGL)=1126.279 | | E(DIHE)=650.828 E(IMPR)=136.454 E(VDW )=777.024 E(ELEC)=-15798.804 | | E(HARM)=1058.784 E(CDIH)=8.451 E(NCS )=0.000 E(NOE )=19.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=719.490 E(kin)=261.975 temperature=18.017 | | Etotal =551.834 grad(E)=1.609 E(BOND)=119.629 E(ANGL)=98.337 | | E(DIHE)=6.905 E(IMPR)=6.563 E(VDW )=73.310 E(ELEC)=156.483 | | E(HARM)=315.109 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=3.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5776.246 E(kin)=4337.217 temperature=298.290 | | Etotal =-10113.463 grad(E)=28.313 E(BOND)=1656.587 E(ANGL)=1176.312 | | E(DIHE)=640.182 E(IMPR)=146.041 E(VDW )=732.777 E(ELEC)=-15663.619 | | E(HARM)=1170.452 E(CDIH)=8.315 E(NCS )=0.000 E(NOE )=19.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5845.417 E(kin)=4348.712 temperature=299.080 | | Etotal =-10194.129 grad(E)=28.359 E(BOND)=1604.980 E(ANGL)=1167.632 | | E(DIHE)=643.009 E(IMPR)=134.657 E(VDW )=798.204 E(ELEC)=-15683.292 | | E(HARM)=1114.155 E(CDIH)=8.075 E(NCS )=0.000 E(NOE )=18.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.107 E(kin)=83.426 temperature=5.738 | | Etotal =90.328 grad(E)=0.745 E(BOND)=56.691 E(ANGL)=49.789 | | E(DIHE)=2.977 E(IMPR)=4.340 E(VDW )=52.664 E(ELEC)=51.188 | | E(HARM)=38.098 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=0.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6138.628 E(kin)=4234.788 temperature=291.245 | | Etotal =-10373.415 grad(E)=27.915 E(BOND)=1573.864 E(ANGL)=1140.064 | | E(DIHE)=648.222 E(IMPR)=135.855 E(VDW )=784.084 E(ELEC)=-15760.300 | | E(HARM)=1077.241 E(CDIH)=8.326 E(NCS )=0.000 E(NOE )=19.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=623.156 E(kin)=233.588 temperature=16.065 | | Etotal =470.962 grad(E)=1.418 E(BOND)=105.338 E(ANGL)=87.482 | | E(DIHE)=6.952 E(IMPR)=5.976 E(VDW )=67.875 E(ELEC)=141.997 | | E(HARM)=259.540 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=3.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5973.356 E(kin)=4455.290 temperature=306.410 | | Etotal =-10428.647 grad(E)=27.117 E(BOND)=1533.215 E(ANGL)=1092.317 | | E(DIHE)=652.978 E(IMPR)=132.785 E(VDW )=837.568 E(ELEC)=-15755.156 | | E(HARM)=1052.397 E(CDIH)=10.006 E(NCS )=0.000 E(NOE )=15.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5873.742 E(kin)=4397.533 temperature=302.438 | | Etotal =-10271.275 grad(E)=28.295 E(BOND)=1607.954 E(ANGL)=1167.962 | | E(DIHE)=650.731 E(IMPR)=144.504 E(VDW )=773.020 E(ELEC)=-15759.374 | | E(HARM)=1113.875 E(CDIH)=10.603 E(NCS )=0.000 E(NOE )=19.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.453 E(kin)=73.826 temperature=5.077 | | Etotal =99.340 grad(E)=0.674 E(BOND)=60.417 E(ANGL)=41.617 | | E(DIHE)=4.851 E(IMPR)=7.088 E(VDW )=31.003 E(ELEC)=45.559 | | E(HARM)=62.904 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=3.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6072.406 E(kin)=4275.474 temperature=294.044 | | Etotal =-10347.880 grad(E)=28.010 E(BOND)=1582.386 E(ANGL)=1147.038 | | E(DIHE)=648.849 E(IMPR)=138.017 E(VDW )=781.318 E(ELEC)=-15760.068 | | E(HARM)=1086.400 E(CDIH)=8.895 E(NCS )=0.000 E(NOE )=19.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=552.911 E(kin)=217.373 temperature=14.950 | | Etotal =413.252 grad(E)=1.284 E(BOND)=97.224 E(ANGL)=79.491 | | E(DIHE)=6.581 E(IMPR)=7.306 E(VDW )=60.980 E(ELEC)=125.066 | | E(HARM)=227.512 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=3.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34885 -5.73908 -23.63990 velocity [A/ps] : 0.05857 0.03529 0.03244 ang. mom. [amu A/ps] : -29292.44128 2458.93454-185082.63047 kin. ener. [Kcal/mol] : 1.66977 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 400.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1916 atoms have been selected out of 4878 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34885 -5.73908 -23.63990 velocity [A/ps] : 0.05542 -0.01069 0.03499 ang. mom. [amu A/ps] : 288905.91447 140798.82719 7531.39224 kin. ener. [Kcal/mol] : 1.28529 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34885 -5.73908 -23.63990 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5816.309 E(kin)=5664.734 temperature=389.589 | | Etotal =-11481.043 grad(E)=26.597 E(BOND)=1533.215 E(ANGL)=1092.317 | | E(DIHE)=652.978 E(IMPR)=132.785 E(VDW )=837.568 E(ELEC)=-15755.156 | | E(HARM)=0.000 E(CDIH)=10.006 E(NCS )=0.000 E(NOE )=15.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2798.434 E(kin)=5664.904 temperature=389.601 | | Etotal =-8463.338 grad(E)=33.903 E(BOND)=2122.381 E(ANGL)=1576.119 | | E(DIHE)=644.855 E(IMPR)=165.649 E(VDW )=657.263 E(ELEC)=-15312.373 | | E(HARM)=1644.870 E(CDIH)=13.338 E(NCS )=0.000 E(NOE )=24.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4037.089 E(kin)=5324.178 temperature=366.168 | | Etotal =-9361.266 grad(E)=31.705 E(BOND)=1919.446 E(ANGL)=1412.404 | | E(DIHE)=651.723 E(IMPR)=145.174 E(VDW )=760.118 E(ELEC)=-15543.671 | | E(HARM)=1258.436 E(CDIH)=13.345 E(NCS )=0.000 E(NOE )=21.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=999.036 E(kin)=246.617 temperature=16.961 | | Etotal =861.982 grad(E)=1.690 E(BOND)=150.408 E(ANGL)=125.073 | | E(DIHE)=3.241 E(IMPR)=8.633 E(VDW )=85.857 E(ELEC)=151.901 | | E(HARM)=557.429 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=4.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2849.178 E(kin)=5828.934 temperature=400.882 | | Etotal =-8678.112 grad(E)=33.583 E(BOND)=2058.886 E(ANGL)=1609.648 | | E(DIHE)=644.963 E(IMPR)=150.105 E(VDW )=907.679 E(ELEC)=-15549.603 | | E(HARM)=1470.998 E(CDIH)=11.604 E(NCS )=0.000 E(NOE )=17.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2832.904 E(kin)=5828.172 temperature=400.830 | | Etotal =-8661.077 grad(E)=33.402 E(BOND)=2092.976 E(ANGL)=1556.674 | | E(DIHE)=643.615 E(IMPR)=152.437 E(VDW )=759.870 E(ELEC)=-15389.563 | | E(HARM)=1487.180 E(CDIH)=12.202 E(NCS )=0.000 E(NOE )=23.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.391 E(kin)=74.863 temperature=5.149 | | Etotal =80.539 grad(E)=0.555 E(BOND)=60.666 E(ANGL)=53.826 | | E(DIHE)=2.682 E(IMPR)=8.891 E(VDW )=73.377 E(ELEC)=63.205 | | E(HARM)=40.736 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=5.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3434.996 E(kin)=5576.175 temperature=383.499 | | Etotal =-9011.171 grad(E)=32.553 E(BOND)=2006.211 E(ANGL)=1484.539 | | E(DIHE)=647.669 E(IMPR)=148.805 E(VDW )=759.994 E(ELEC)=-15466.617 | | E(HARM)=1372.808 E(CDIH)=12.773 E(NCS )=0.000 E(NOE )=22.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=928.682 E(kin)=310.990 temperature=21.388 | | Etotal =705.206 grad(E)=1.517 E(BOND)=143.804 E(ANGL)=120.307 | | E(DIHE)=5.028 E(IMPR)=9.485 E(VDW )=79.861 E(ELEC)=139.541 | | E(HARM)=411.430 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=4.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2886.842 E(kin)=5763.542 temperature=396.385 | | Etotal =-8650.384 grad(E)=33.288 E(BOND)=2091.954 E(ANGL)=1513.563 | | E(DIHE)=658.428 E(IMPR)=148.935 E(VDW )=753.229 E(ELEC)=-15307.959 | | E(HARM)=1454.139 E(CDIH)=11.528 E(NCS )=0.000 E(NOE )=25.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2912.204 E(kin)=5819.979 temperature=400.266 | | Etotal =-8732.183 grad(E)=33.247 E(BOND)=2069.743 E(ANGL)=1542.802 | | E(DIHE)=655.485 E(IMPR)=143.015 E(VDW )=795.725 E(ELEC)=-15409.454 | | E(HARM)=1434.151 E(CDIH)=11.356 E(NCS )=0.000 E(NOE )=24.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.096 E(kin)=77.906 temperature=5.358 | | Etotal =78.894 grad(E)=0.625 E(BOND)=48.355 E(ANGL)=47.330 | | E(DIHE)=4.271 E(IMPR)=5.033 E(VDW )=53.436 E(ELEC)=71.598 | | E(HARM)=14.620 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=3.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3260.732 E(kin)=5657.443 temperature=389.088 | | Etotal =-8918.175 grad(E)=32.785 E(BOND)=2027.388 E(ANGL)=1503.960 | | E(DIHE)=650.274 E(IMPR)=146.875 E(VDW )=771.904 E(ELEC)=-15447.563 | | E(HARM)=1393.255 E(CDIH)=12.301 E(NCS )=0.000 E(NOE )=23.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=797.499 E(kin)=282.327 temperature=19.417 | | Etotal =592.381 grad(E)=1.331 E(BOND)=124.349 E(ANGL)=105.595 | | E(DIHE)=6.042 E(IMPR)=8.711 E(VDW )=74.077 E(ELEC)=124.161 | | E(HARM)=337.279 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=4.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2923.250 E(kin)=6070.993 temperature=417.529 | | Etotal =-8994.243 grad(E)=31.973 E(BOND)=1952.120 E(ANGL)=1436.770 | | E(DIHE)=666.955 E(IMPR)=156.406 E(VDW )=773.917 E(ELEC)=-15378.720 | | E(HARM)=1368.607 E(CDIH)=7.245 E(NCS )=0.000 E(NOE )=22.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2851.909 E(kin)=5829.359 temperature=400.911 | | Etotal =-8681.268 grad(E)=33.321 E(BOND)=2082.091 E(ANGL)=1548.812 | | E(DIHE)=658.165 E(IMPR)=155.499 E(VDW )=766.939 E(ELEC)=-15369.275 | | E(HARM)=1444.597 E(CDIH)=8.888 E(NCS )=0.000 E(NOE )=23.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.278 E(kin)=83.701 temperature=5.757 | | Etotal =94.216 grad(E)=0.641 E(BOND)=52.140 E(ANGL)=49.553 | | E(DIHE)=3.498 E(IMPR)=3.337 E(VDW )=7.339 E(ELEC)=43.091 | | E(HARM)=40.451 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=1.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3158.526 E(kin)=5700.422 temperature=392.044 | | Etotal =-8858.948 grad(E)=32.919 E(BOND)=2041.064 E(ANGL)=1515.173 | | E(DIHE)=652.247 E(IMPR)=149.031 E(VDW )=770.663 E(ELEC)=-15427.991 | | E(HARM)=1406.091 E(CDIH)=11.448 E(NCS )=0.000 E(NOE )=23.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=713.141 E(kin)=258.988 temperature=17.812 | | Etotal =525.289 grad(E)=1.219 E(BOND)=113.304 E(ANGL)=96.715 | | E(DIHE)=6.490 E(IMPR)=8.581 E(VDW )=64.293 E(ELEC)=114.784 | | E(HARM)=293.634 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=4.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34980 -5.73769 -23.63827 velocity [A/ps] : -0.01591 0.01021 -0.02708 ang. mom. [amu A/ps] : -79410.07971 171510.07461-176405.19835 kin. ener. [Kcal/mol] : 0.31789 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 500.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1916 atoms have been selected out of 4878 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34980 -5.73769 -23.63827 velocity [A/ps] : -0.01670 -0.01043 0.00960 ang. mom. [amu A/ps] : 151869.12581-135943.39446-199143.06969 kin. ener. [Kcal/mol] : 0.13987 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34980 -5.73769 -23.63827 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2927.434 E(kin)=7435.416 temperature=511.367 | | Etotal =-10362.850 grad(E)=31.444 E(BOND)=1952.120 E(ANGL)=1436.770 | | E(DIHE)=666.955 E(IMPR)=156.406 E(VDW )=773.917 E(ELEC)=-15378.720 | | E(HARM)=0.000 E(CDIH)=7.245 E(NCS )=0.000 E(NOE )=22.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=252.808 E(kin)=7039.705 temperature=484.152 | | Etotal =-6786.897 grad(E)=39.065 E(BOND)=2678.350 E(ANGL)=1909.609 | | E(DIHE)=662.890 E(IMPR)=175.463 E(VDW )=612.943 E(ELEC)=-14842.240 | | E(HARM)=1969.814 E(CDIH)=16.849 E(NCS )=0.000 E(NOE )=29.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1179.515 E(kin)=6744.418 temperature=463.844 | | Etotal =-7923.933 grad(E)=36.538 E(BOND)=2424.829 E(ANGL)=1782.523 | | E(DIHE)=658.296 E(IMPR)=164.356 E(VDW )=724.426 E(ELEC)=-15155.094 | | E(HARM)=1437.457 E(CDIH)=12.546 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1075.966 E(kin)=248.257 temperature=17.074 | | Etotal =994.596 grad(E)=1.741 E(BOND)=175.688 E(ANGL)=125.762 | | E(DIHE)=5.843 E(IMPR)=5.912 E(VDW )=96.840 E(ELEC)=181.583 | | E(HARM)=655.131 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=1.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=152.777 E(kin)=7202.666 temperature=495.360 | | Etotal =-7049.889 grad(E)=38.965 E(BOND)=2708.303 E(ANGL)=1987.426 | | E(DIHE)=642.001 E(IMPR)=165.052 E(VDW )=840.240 E(ELEC)=-15118.148 | | E(HARM)=1693.621 E(CDIH)=7.113 E(NCS )=0.000 E(NOE )=24.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=219.084 E(kin)=7291.875 temperature=501.495 | | Etotal =-7072.790 grad(E)=38.435 E(BOND)=2632.988 E(ANGL)=1929.112 | | E(DIHE)=652.689 E(IMPR)=171.553 E(VDW )=713.157 E(ELEC)=-14958.205 | | E(HARM)=1744.205 E(CDIH)=14.418 E(NCS )=0.000 E(NOE )=27.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.427 E(kin)=89.482 temperature=6.154 | | Etotal =103.565 grad(E)=0.647 E(BOND)=68.176 E(ANGL)=67.920 | | E(DIHE)=4.131 E(IMPR)=4.754 E(VDW )=82.227 E(ELEC)=68.455 | | E(HARM)=77.278 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=3.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-480.215 E(kin)=7018.146 temperature=482.669 | | Etotal =-7498.362 grad(E)=37.487 E(BOND)=2528.908 E(ANGL)=1855.817 | | E(DIHE)=655.492 E(IMPR)=167.954 E(VDW )=718.792 E(ELEC)=-15056.650 | | E(HARM)=1590.831 E(CDIH)=13.482 E(NCS )=0.000 E(NOE )=27.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1034.176 E(kin)=331.280 temperature=22.784 | | Etotal =825.278 grad(E)=1.620 E(BOND)=169.085 E(ANGL)=124.847 | | E(DIHE)=5.785 E(IMPR)=6.459 E(VDW )=90.008 E(ELEC)=168.880 | | E(HARM)=491.027 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=2.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=70.174 E(kin)=7288.783 temperature=501.282 | | Etotal =-7218.609 grad(E)=38.309 E(BOND)=2576.288 E(ANGL)=1931.725 | | E(DIHE)=643.608 E(IMPR)=183.540 E(VDW )=739.512 E(ELEC)=-15038.175 | | E(HARM)=1707.950 E(CDIH)=13.922 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=103.492 E(kin)=7284.812 temperature=501.009 | | Etotal =-7181.319 grad(E)=38.246 E(BOND)=2622.266 E(ANGL)=1907.464 | | E(DIHE)=643.969 E(IMPR)=163.811 E(VDW )=760.248 E(ELEC)=-15046.873 | | E(HARM)=1726.959 E(CDIH)=13.900 E(NCS )=0.000 E(NOE )=26.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.509 E(kin)=75.326 temperature=5.181 | | Etotal =80.710 grad(E)=0.548 E(BOND)=77.820 E(ANGL)=62.488 | | E(DIHE)=5.351 E(IMPR)=9.295 E(VDW )=42.222 E(ELEC)=48.941 | | E(HARM)=27.437 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=3.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-285.646 E(kin)=7107.035 temperature=488.783 | | Etotal =-7392.681 grad(E)=37.740 E(BOND)=2560.028 E(ANGL)=1873.033 | | E(DIHE)=651.651 E(IMPR)=166.573 E(VDW )=732.610 E(ELEC)=-15053.391 | | E(HARM)=1636.207 E(CDIH)=13.622 E(NCS )=0.000 E(NOE )=26.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=888.367 E(kin)=301.426 temperature=20.730 | | Etotal =691.783 grad(E)=1.406 E(BOND)=151.708 E(ANGL)=110.840 | | E(DIHE)=7.833 E(IMPR)=7.773 E(VDW )=79.857 E(ELEC)=140.831 | | E(HARM)=406.334 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=2.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30.643 E(kin)=7379.308 temperature=507.508 | | Etotal =-7348.665 grad(E)=37.411 E(BOND)=2519.944 E(ANGL)=1877.352 | | E(DIHE)=666.168 E(IMPR)=172.526 E(VDW )=806.294 E(ELEC)=-15040.670 | | E(HARM)=1605.202 E(CDIH)=16.954 E(NCS )=0.000 E(NOE )=27.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=40.872 E(kin)=7278.161 temperature=500.552 | | Etotal =-7237.289 grad(E)=38.126 E(BOND)=2595.573 E(ANGL)=1889.018 | | E(DIHE)=662.380 E(IMPR)=178.529 E(VDW )=737.548 E(ELEC)=-15040.223 | | E(HARM)=1696.423 E(CDIH)=13.777 E(NCS )=0.000 E(NOE )=29.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.819 E(kin)=62.973 temperature=4.331 | | Etotal =62.505 grad(E)=0.438 E(BOND)=59.454 E(ANGL)=57.032 | | E(DIHE)=8.024 E(IMPR)=4.093 E(VDW )=31.944 E(ELEC)=45.824 | | E(HARM)=41.341 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=4.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-204.016 E(kin)=7149.816 temperature=491.725 | | Etotal =-7353.833 grad(E)=37.836 E(BOND)=2568.914 E(ANGL)=1877.029 | | E(DIHE)=654.334 E(IMPR)=169.562 E(VDW )=733.845 E(ELEC)=-15050.099 | | E(HARM)=1651.261 E(CDIH)=13.660 E(NCS )=0.000 E(NOE )=27.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=782.278 E(kin)=273.177 temperature=18.788 | | Etotal =603.678 grad(E)=1.249 E(BOND)=135.581 E(ANGL)=100.375 | | E(DIHE)=9.149 E(IMPR)=8.736 E(VDW )=71.011 E(ELEC)=124.227 | | E(HARM)=353.465 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=3.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.06193 0.01956 0.05502 ang. mom. [amu A/ps] : -19851.99648 31445.72560-121357.29835 kin. ener. [Kcal/mol] : 2.11149 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4878 SELRPN: 0 atoms have been selected out of 4878 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> nstep=$mdsteps.hot timest=0.004 {ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> !trajectory=1xxx_hot.dat nsavc=5 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : -0.07154 -0.01074 0.03222 ang. mom. [amu A/ps] : -90396.22501-117264.77880 14200.01409 kin. ener. [Kcal/mol] : 1.82794 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12598 exclusions, 4287 interactions(1-4) and 8311 GB exclusions NBONDS: found 481304 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-354.904 E(kin)=7266.628 temperature=499.759 | | Etotal =-7621.532 grad(E)=36.953 E(BOND)=2519.944 E(ANGL)=1877.352 | | E(DIHE)=1998.503 E(IMPR)=172.526 E(VDW )=806.294 E(ELEC)=-15040.670 | | E(HARM)=0.000 E(CDIH)=16.954 E(NCS )=0.000 E(NOE )=27.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-324.745 E(kin)=7307.987 temperature=502.603 | | Etotal =-7632.732 grad(E)=36.603 E(BOND)=2381.751 E(ANGL)=2077.966 | | E(DIHE)=1604.537 E(IMPR)=188.358 E(VDW )=478.357 E(ELEC)=-14424.514 | | E(HARM)=0.000 E(CDIH)=19.335 E(NCS )=0.000 E(NOE )=41.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-313.256 E(kin)=7265.558 temperature=499.685 | | Etotal =-7578.815 grad(E)=36.945 E(BOND)=2490.721 E(ANGL)=1957.835 | | E(DIHE)=1773.150 E(IMPR)=179.743 E(VDW )=707.351 E(ELEC)=-14738.061 | | E(HARM)=0.000 E(CDIH)=16.063 E(NCS )=0.000 E(NOE )=34.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.256 E(kin)=97.145 temperature=6.681 | | Etotal =105.022 grad(E)=0.435 E(BOND)=88.508 E(ANGL)=77.018 | | E(DIHE)=113.232 E(IMPR)=8.016 E(VDW )=115.539 E(ELEC)=184.656 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=4.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-627.379 E(kin)=7269.842 temperature=499.980 | | Etotal =-7897.221 grad(E)=36.510 E(BOND)=2360.559 E(ANGL)=2094.996 | | E(DIHE)=1572.085 E(IMPR)=210.519 E(VDW )=354.051 E(ELEC)=-14555.938 | | E(HARM)=0.000 E(CDIH)=24.972 E(NCS )=0.000 E(NOE )=41.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-502.981 E(kin)=7307.717 temperature=502.584 | | Etotal =-7810.698 grad(E)=36.703 E(BOND)=2446.385 E(ANGL)=2052.237 | | E(DIHE)=1577.887 E(IMPR)=193.392 E(VDW )=368.763 E(ELEC)=-14504.609 | | E(HARM)=0.000 E(CDIH)=16.409 E(NCS )=0.000 E(NOE )=38.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.986 E(kin)=75.989 temperature=5.226 | | Etotal =103.023 grad(E)=0.368 E(BOND)=82.303 E(ANGL)=38.647 | | E(DIHE)=5.952 E(IMPR)=11.528 E(VDW )=35.540 E(ELEC)=61.845 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=4.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-408.119 E(kin)=7286.638 temperature=501.135 | | Etotal =-7694.756 grad(E)=36.824 E(BOND)=2468.553 E(ANGL)=2005.036 | | E(DIHE)=1675.518 E(IMPR)=186.568 E(VDW )=538.057 E(ELEC)=-14621.335 | | E(HARM)=0.000 E(CDIH)=16.236 E(NCS )=0.000 E(NOE )=36.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.698 E(kin)=89.722 temperature=6.171 | | Etotal =155.769 grad(E)=0.421 E(BOND)=88.290 E(ANGL)=77.075 | | E(DIHE)=126.334 E(IMPR)=12.048 E(VDW )=189.649 E(ELEC)=180.517 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=5.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-800.864 E(kin)=7285.387 temperature=501.049 | | Etotal =-8086.251 grad(E)=36.659 E(BOND)=2308.672 E(ANGL)=2086.337 | | E(DIHE)=1542.209 E(IMPR)=227.375 E(VDW )=492.475 E(ELEC)=-14807.193 | | E(HARM)=0.000 E(CDIH)=12.057 E(NCS )=0.000 E(NOE )=51.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-709.037 E(kin)=7294.110 temperature=501.649 | | Etotal =-8003.146 grad(E)=36.392 E(BOND)=2409.704 E(ANGL)=2058.526 | | E(DIHE)=1563.776 E(IMPR)=215.490 E(VDW )=410.750 E(ELEC)=-14727.008 | | E(HARM)=0.000 E(CDIH)=15.798 E(NCS )=0.000 E(NOE )=49.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.518 E(kin)=64.752 temperature=4.453 | | Etotal =92.653 grad(E)=0.415 E(BOND)=66.689 E(ANGL)=47.744 | | E(DIHE)=9.233 E(IMPR)=6.170 E(VDW )=30.989 E(ELEC)=70.584 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=6.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-508.425 E(kin)=7289.128 temperature=501.306 | | Etotal =-7797.553 grad(E)=36.680 E(BOND)=2448.937 E(ANGL)=2022.866 | | E(DIHE)=1638.271 E(IMPR)=196.208 E(VDW )=495.621 E(ELEC)=-14656.559 | | E(HARM)=0.000 E(CDIH)=16.090 E(NCS )=0.000 E(NOE )=41.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.985 E(kin)=82.321 temperature=5.662 | | Etotal =200.429 grad(E)=0.466 E(BOND)=86.307 E(ANGL)=73.185 | | E(DIHE)=115.945 E(IMPR)=17.185 E(VDW )=167.031 E(ELEC)=160.830 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=8.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1100.769 E(kin)=7327.132 temperature=503.920 | | Etotal =-8427.902 grad(E)=36.221 E(BOND)=2349.999 E(ANGL)=2083.636 | | E(DIHE)=1534.462 E(IMPR)=203.811 E(VDW )=551.160 E(ELEC)=-15204.215 | | E(HARM)=0.000 E(CDIH)=12.282 E(NCS )=0.000 E(NOE )=40.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-956.729 E(kin)=7309.260 temperature=502.691 | | Etotal =-8265.990 grad(E)=36.057 E(BOND)=2377.914 E(ANGL)=2077.757 | | E(DIHE)=1519.882 E(IMPR)=220.959 E(VDW )=488.261 E(ELEC)=-15011.177 | | E(HARM)=0.000 E(CDIH)=15.469 E(NCS )=0.000 E(NOE )=44.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.924 E(kin)=63.191 temperature=4.346 | | Etotal =107.716 grad(E)=0.435 E(BOND)=66.542 E(ANGL)=33.442 | | E(DIHE)=6.447 E(IMPR)=7.787 E(VDW )=39.516 E(ELEC)=92.887 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=4.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-620.501 E(kin)=7294.161 temperature=501.652 | | Etotal =-7914.662 grad(E)=36.525 E(BOND)=2431.181 E(ANGL)=2036.589 | | E(DIHE)=1608.674 E(IMPR)=202.396 E(VDW )=493.781 E(ELEC)=-14745.214 | | E(HARM)=0.000 E(CDIH)=15.935 E(NCS )=0.000 E(NOE )=41.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=251.486 E(kin)=78.465 temperature=5.396 | | Etotal =272.348 grad(E)=0.532 E(BOND)=87.404 E(ANGL)=69.725 | | E(DIHE)=112.787 E(IMPR)=18.749 E(VDW )=146.031 E(ELEC)=212.452 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=7.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1249.784 E(kin)=7318.394 temperature=503.319 | | Etotal =-8568.178 grad(E)=36.023 E(BOND)=2301.831 E(ANGL)=2155.615 | | E(DIHE)=1490.755 E(IMPR)=227.288 E(VDW )=458.308 E(ELEC)=-15265.901 | | E(HARM)=0.000 E(CDIH)=21.605 E(NCS )=0.000 E(NOE )=42.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1175.770 E(kin)=7288.015 temperature=501.229 | | Etotal =-8463.785 grad(E)=35.745 E(BOND)=2356.789 E(ANGL)=2033.488 | | E(DIHE)=1522.610 E(IMPR)=220.087 E(VDW )=503.434 E(ELEC)=-15157.359 | | E(HARM)=0.000 E(CDIH)=15.694 E(NCS )=0.000 E(NOE )=41.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.011 E(kin)=46.681 temperature=3.210 | | Etotal =60.668 grad(E)=0.298 E(BOND)=57.174 E(ANGL)=36.901 | | E(DIHE)=16.260 E(IMPR)=8.134 E(VDW )=43.676 E(ELEC)=79.318 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=7.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-731.555 E(kin)=7292.932 temperature=501.568 | | Etotal =-8024.487 grad(E)=36.369 E(BOND)=2416.302 E(ANGL)=2035.969 | | E(DIHE)=1591.461 E(IMPR)=205.934 E(VDW )=495.712 E(ELEC)=-14827.643 | | E(HARM)=0.000 E(CDIH)=15.887 E(NCS )=0.000 E(NOE )=41.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=316.398 E(kin)=73.262 temperature=5.039 | | Etotal =329.121 grad(E)=0.584 E(BOND)=87.469 E(ANGL)=64.522 | | E(DIHE)=106.840 E(IMPR)=18.561 E(VDW )=132.123 E(ELEC)=254.057 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=7.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1379.958 E(kin)=7202.754 temperature=495.366 | | Etotal =-8582.712 grad(E)=35.847 E(BOND)=2367.426 E(ANGL)=2143.645 | | E(DIHE)=1521.952 E(IMPR)=225.293 E(VDW )=544.728 E(ELEC)=-15439.573 | | E(HARM)=0.000 E(CDIH)=17.957 E(NCS )=0.000 E(NOE )=35.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1324.720 E(kin)=7283.366 temperature=500.910 | | Etotal =-8608.086 grad(E)=35.514 E(BOND)=2339.606 E(ANGL)=2061.773 | | E(DIHE)=1520.176 E(IMPR)=228.099 E(VDW )=529.866 E(ELEC)=-15343.518 | | E(HARM)=0.000 E(CDIH)=18.353 E(NCS )=0.000 E(NOE )=37.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.192 E(kin)=47.015 temperature=3.233 | | Etotal =62.787 grad(E)=0.374 E(BOND)=57.989 E(ANGL)=30.152 | | E(DIHE)=11.257 E(IMPR)=8.596 E(VDW )=38.651 E(ELEC)=83.427 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=3.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-830.416 E(kin)=7291.338 temperature=501.458 | | Etotal =-8121.753 grad(E)=36.226 E(BOND)=2403.520 E(ANGL)=2040.269 | | E(DIHE)=1579.580 E(IMPR)=209.628 E(VDW )=501.404 E(ELEC)=-14913.622 | | E(HARM)=0.000 E(CDIH)=16.298 E(NCS )=0.000 E(NOE )=41.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=364.126 E(kin)=69.670 temperature=4.792 | | Etotal =371.790 grad(E)=0.640 E(BOND)=88.052 E(ANGL)=60.937 | | E(DIHE)=101.189 E(IMPR)=19.174 E(VDW )=122.303 E(ELEC)=303.166 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=7.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1479.453 E(kin)=7211.588 temperature=495.973 | | Etotal =-8691.041 grad(E)=35.673 E(BOND)=2346.673 E(ANGL)=2065.564 | | E(DIHE)=1547.006 E(IMPR)=225.445 E(VDW )=672.454 E(ELEC)=-15608.553 | | E(HARM)=0.000 E(CDIH)=23.152 E(NCS )=0.000 E(NOE )=37.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1481.245 E(kin)=7281.669 temperature=500.793 | | Etotal =-8762.914 grad(E)=35.322 E(BOND)=2317.014 E(ANGL)=2057.632 | | E(DIHE)=1537.180 E(IMPR)=232.459 E(VDW )=589.775 E(ELEC)=-15557.142 | | E(HARM)=0.000 E(CDIH)=16.748 E(NCS )=0.000 E(NOE )=43.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.161 E(kin)=50.803 temperature=3.494 | | Etotal =71.253 grad(E)=0.331 E(BOND)=48.657 E(ANGL)=41.001 | | E(DIHE)=7.027 E(IMPR)=5.801 E(VDW )=61.109 E(ELEC)=85.928 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=8.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-923.391 E(kin)=7289.956 temperature=501.363 | | Etotal =-8213.348 grad(E)=36.097 E(BOND)=2391.162 E(ANGL)=2042.750 | | E(DIHE)=1573.523 E(IMPR)=212.890 E(VDW )=514.029 E(ELEC)=-15005.554 | | E(HARM)=0.000 E(CDIH)=16.362 E(NCS )=0.000 E(NOE )=41.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=407.555 E(kin)=67.384 temperature=4.634 | | Etotal =411.757 grad(E)=0.683 E(BOND)=88.882 E(ANGL)=58.821 | | E(DIHE)=94.887 E(IMPR)=19.590 E(VDW )=119.628 E(ELEC)=361.307 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=7.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1626.711 E(kin)=7288.916 temperature=501.291 | | Etotal =-8915.627 grad(E)=34.959 E(BOND)=2359.504 E(ANGL)=2000.160 | | E(DIHE)=1503.550 E(IMPR)=224.408 E(VDW )=471.325 E(ELEC)=-15529.528 | | E(HARM)=0.000 E(CDIH)=13.615 E(NCS )=0.000 E(NOE )=41.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1533.858 E(kin)=7289.487 temperature=501.331 | | Etotal =-8823.344 grad(E)=35.305 E(BOND)=2299.101 E(ANGL)=2047.466 | | E(DIHE)=1535.321 E(IMPR)=226.254 E(VDW )=529.043 E(ELEC)=-15514.670 | | E(HARM)=0.000 E(CDIH)=16.675 E(NCS )=0.000 E(NOE )=37.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.434 E(kin)=45.030 temperature=3.097 | | Etotal =66.257 grad(E)=0.372 E(BOND)=49.633 E(ANGL)=36.122 | | E(DIHE)=15.599 E(IMPR)=6.848 E(VDW )=41.495 E(ELEC)=45.092 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=3.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-999.700 E(kin)=7289.898 temperature=501.359 | | Etotal =-8289.597 grad(E)=35.998 E(BOND)=2379.654 E(ANGL)=2043.339 | | E(DIHE)=1568.748 E(IMPR)=214.560 E(VDW )=515.905 E(ELEC)=-15069.193 | | E(HARM)=0.000 E(CDIH)=16.401 E(NCS )=0.000 E(NOE )=40.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=431.653 E(kin)=65.012 temperature=4.471 | | Etotal =435.428 grad(E)=0.703 E(BOND)=90.263 E(ANGL)=56.506 | | E(DIHE)=89.823 E(IMPR)=19.005 E(VDW )=112.969 E(ELEC)=377.927 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=7.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1745.462 E(kin)=7270.132 temperature=500.000 | | Etotal =-9015.594 grad(E)=34.795 E(BOND)=2315.065 E(ANGL)=1920.913 | | E(DIHE)=1497.187 E(IMPR)=226.240 E(VDW )=384.758 E(ELEC)=-15415.290 | | E(HARM)=0.000 E(CDIH)=21.300 E(NCS )=0.000 E(NOE )=34.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1673.395 E(kin)=7283.564 temperature=500.923 | | Etotal =-8956.959 grad(E)=35.183 E(BOND)=2285.585 E(ANGL)=2014.185 | | E(DIHE)=1501.452 E(IMPR)=225.497 E(VDW )=471.080 E(ELEC)=-15507.617 | | E(HARM)=0.000 E(CDIH)=13.765 E(NCS )=0.000 E(NOE )=39.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.150 E(kin)=35.204 temperature=2.421 | | Etotal =49.654 grad(E)=0.276 E(BOND)=47.745 E(ANGL)=36.578 | | E(DIHE)=6.949 E(IMPR)=5.382 E(VDW )=46.027 E(ELEC)=52.601 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=4.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1074.555 E(kin)=7289.194 temperature=501.311 | | Etotal =-8363.748 grad(E)=35.908 E(BOND)=2369.202 E(ANGL)=2040.100 | | E(DIHE)=1561.270 E(IMPR)=215.775 E(VDW )=510.925 E(ELEC)=-15117.907 | | E(HARM)=0.000 E(CDIH)=16.108 E(NCS )=0.000 E(NOE )=40.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=458.871 E(kin)=62.439 temperature=4.294 | | Etotal =461.294 grad(E)=0.716 E(BOND)=91.485 E(ANGL)=55.414 | | E(DIHE)=87.318 E(IMPR)=18.333 E(VDW )=108.526 E(ELEC)=382.428 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=7.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1739.825 E(kin)=7321.608 temperature=503.540 | | Etotal =-9061.433 grad(E)=34.868 E(BOND)=2309.914 E(ANGL)=1913.666 | | E(DIHE)=1525.373 E(IMPR)=251.546 E(VDW )=438.344 E(ELEC)=-15553.388 | | E(HARM)=0.000 E(CDIH)=12.826 E(NCS )=0.000 E(NOE )=40.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1694.355 E(kin)=7270.802 temperature=500.046 | | Etotal =-8965.157 grad(E)=35.190 E(BOND)=2284.950 E(ANGL)=2021.029 | | E(DIHE)=1504.536 E(IMPR)=243.938 E(VDW )=457.159 E(ELEC)=-15531.265 | | E(HARM)=0.000 E(CDIH)=17.751 E(NCS )=0.000 E(NOE )=36.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.576 E(kin)=43.571 temperature=2.997 | | Etotal =54.941 grad(E)=0.290 E(BOND)=36.521 E(ANGL)=39.907 | | E(DIHE)=11.140 E(IMPR)=6.880 E(VDW )=45.885 E(ELEC)=82.564 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=5.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1136.535 E(kin)=7287.355 temperature=501.184 | | Etotal =-8423.889 grad(E)=35.836 E(BOND)=2360.777 E(ANGL)=2038.193 | | E(DIHE)=1555.597 E(IMPR)=218.592 E(VDW )=505.548 E(ELEC)=-15159.243 | | E(HARM)=0.000 E(CDIH)=16.273 E(NCS )=0.000 E(NOE )=40.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=473.505 E(kin)=61.066 temperature=4.200 | | Etotal =473.674 grad(E)=0.719 E(BOND)=91.130 E(ANGL)=54.366 | | E(DIHE)=84.641 E(IMPR)=19.458 E(VDW )=105.218 E(ELEC)=384.298 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=6.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1848.995 E(kin)=7276.003 temperature=500.403 | | Etotal =-9124.998 grad(E)=34.739 E(BOND)=2320.893 E(ANGL)=1938.744 | | E(DIHE)=1519.056 E(IMPR)=257.587 E(VDW )=523.969 E(ELEC)=-15733.858 | | E(HARM)=0.000 E(CDIH)=17.748 E(NCS )=0.000 E(NOE )=30.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1802.881 E(kin)=7283.090 temperature=500.891 | | Etotal =-9085.971 grad(E)=34.992 E(BOND)=2268.146 E(ANGL)=1998.409 | | E(DIHE)=1506.742 E(IMPR)=245.704 E(VDW )=480.205 E(ELEC)=-15630.988 | | E(HARM)=0.000 E(CDIH)=14.427 E(NCS )=0.000 E(NOE )=31.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.750 E(kin)=36.326 temperature=2.498 | | Etotal =47.759 grad(E)=0.340 E(BOND)=36.294 E(ANGL)=38.488 | | E(DIHE)=11.562 E(IMPR)=7.050 E(VDW )=41.432 E(ELEC)=72.964 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=5.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1197.112 E(kin)=7286.967 temperature=501.157 | | Etotal =-8484.079 grad(E)=35.759 E(BOND)=2352.356 E(ANGL)=2034.576 | | E(DIHE)=1551.156 E(IMPR)=221.056 E(VDW )=503.244 E(ELEC)=-15202.129 | | E(HARM)=0.000 E(CDIH)=16.105 E(NCS )=0.000 E(NOE )=39.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=490.534 E(kin)=59.258 temperature=4.075 | | Etotal =490.311 grad(E)=0.734 E(BOND)=91.535 E(ANGL)=54.336 | | E(DIHE)=81.989 E(IMPR)=20.235 E(VDW )=101.358 E(ELEC)=391.325 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=7.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1869.602 E(kin)=7209.634 temperature=495.839 | | Etotal =-9079.236 grad(E)=35.379 E(BOND)=2330.514 E(ANGL)=2041.646 | | E(DIHE)=1494.307 E(IMPR)=236.904 E(VDW )=519.033 E(ELEC)=-15747.847 | | E(HARM)=0.000 E(CDIH)=16.559 E(NCS )=0.000 E(NOE )=29.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1913.459 E(kin)=7271.913 temperature=500.122 | | Etotal =-9185.372 grad(E)=34.880 E(BOND)=2256.366 E(ANGL)=2032.027 | | E(DIHE)=1495.544 E(IMPR)=251.288 E(VDW )=566.878 E(ELEC)=-15836.793 | | E(HARM)=0.000 E(CDIH)=14.309 E(NCS )=0.000 E(NOE )=35.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.379 E(kin)=57.192 temperature=3.933 | | Etotal =72.663 grad(E)=0.412 E(BOND)=43.341 E(ANGL)=40.372 | | E(DIHE)=8.591 E(IMPR)=11.672 E(VDW )=19.065 E(ELEC)=61.908 | | E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=2.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1256.807 E(kin)=7285.712 temperature=501.071 | | Etotal =-8542.520 grad(E)=35.686 E(BOND)=2344.357 E(ANGL)=2034.364 | | E(DIHE)=1546.521 E(IMPR)=223.576 E(VDW )=508.547 E(ELEC)=-15255.017 | | E(HARM)=0.000 E(CDIH)=15.955 E(NCS )=0.000 E(NOE )=39.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=509.877 E(kin)=59.235 temperature=4.074 | | Etotal =508.311 grad(E)=0.753 E(BOND)=92.416 E(ANGL)=53.317 | | E(DIHE)=80.027 E(IMPR)=21.366 E(VDW )=98.777 E(ELEC)=414.081 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=7.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1891.306 E(kin)=7239.771 temperature=497.911 | | Etotal =-9131.077 grad(E)=35.209 E(BOND)=2274.051 E(ANGL)=2075.699 | | E(DIHE)=1512.731 E(IMPR)=205.668 E(VDW )=497.765 E(ELEC)=-15745.614 | | E(HARM)=0.000 E(CDIH)=13.572 E(NCS )=0.000 E(NOE )=35.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1852.046 E(kin)=7273.107 temperature=500.204 | | Etotal =-9125.154 grad(E)=34.995 E(BOND)=2262.170 E(ANGL)=2051.261 | | E(DIHE)=1496.857 E(IMPR)=214.393 E(VDW )=462.974 E(ELEC)=-15663.189 | | E(HARM)=0.000 E(CDIH)=18.391 E(NCS )=0.000 E(NOE )=31.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.827 E(kin)=48.170 temperature=3.313 | | Etotal =51.981 grad(E)=0.351 E(BOND)=39.225 E(ANGL)=50.958 | | E(DIHE)=8.011 E(IMPR)=9.639 E(VDW )=53.596 E(ELEC)=70.759 | | E(HARM)=0.000 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=2.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1302.595 E(kin)=7284.743 temperature=501.004 | | Etotal =-8587.338 grad(E)=35.633 E(BOND)=2338.035 E(ANGL)=2035.663 | | E(DIHE)=1542.701 E(IMPR)=222.869 E(VDW )=505.042 E(ELEC)=-15286.415 | | E(HARM)=0.000 E(CDIH)=16.142 E(NCS )=0.000 E(NOE )=38.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=514.944 E(kin)=58.554 temperature=4.027 | | Etotal =512.656 grad(E)=0.753 E(BOND)=92.097 E(ANGL)=53.330 | | E(DIHE)=78.050 E(IMPR)=20.845 E(VDW )=96.824 E(ELEC)=412.902 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=7.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1992.682 E(kin)=7211.780 temperature=495.986 | | Etotal =-9204.461 grad(E)=35.562 E(BOND)=2256.053 E(ANGL)=2086.508 | | E(DIHE)=1495.606 E(IMPR)=211.974 E(VDW )=414.201 E(ELEC)=-15728.095 | | E(HARM)=0.000 E(CDIH)=21.606 E(NCS )=0.000 E(NOE )=37.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1963.845 E(kin)=7284.097 temperature=500.960 | | Etotal =-9247.942 grad(E)=34.884 E(BOND)=2261.012 E(ANGL)=2016.602 | | E(DIHE)=1517.973 E(IMPR)=211.533 E(VDW )=436.013 E(ELEC)=-15745.623 | | E(HARM)=0.000 E(CDIH)=15.846 E(NCS )=0.000 E(NOE )=38.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.958 E(kin)=52.850 temperature=3.635 | | Etotal =65.358 grad(E)=0.503 E(BOND)=38.683 E(ANGL)=50.341 | | E(DIHE)=8.786 E(IMPR)=6.323 E(VDW )=25.227 E(ELEC)=27.043 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=6.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1349.827 E(kin)=7284.697 temperature=501.001 | | Etotal =-8634.524 grad(E)=35.579 E(BOND)=2332.533 E(ANGL)=2034.302 | | E(DIHE)=1540.935 E(IMPR)=222.060 E(VDW )=500.111 E(ELEC)=-15319.216 | | E(HARM)=0.000 E(CDIH)=16.121 E(NCS )=0.000 E(NOE )=38.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=524.754 E(kin)=58.166 temperature=4.000 | | Etotal =522.775 grad(E)=0.763 E(BOND)=91.522 E(ANGL)=53.348 | | E(DIHE)=75.517 E(IMPR)=20.368 E(VDW )=95.219 E(ELEC)=415.150 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=7.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1962.236 E(kin)=7214.782 temperature=496.193 | | Etotal =-9177.018 grad(E)=35.142 E(BOND)=2228.998 E(ANGL)=2086.221 | | E(DIHE)=1472.171 E(IMPR)=220.857 E(VDW )=393.564 E(ELEC)=-15633.630 | | E(HARM)=0.000 E(CDIH)=20.871 E(NCS )=0.000 E(NOE )=33.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1999.606 E(kin)=7265.456 temperature=499.678 | | Etotal =-9265.062 grad(E)=34.816 E(BOND)=2240.504 E(ANGL)=2041.122 | | E(DIHE)=1479.245 E(IMPR)=216.886 E(VDW )=375.072 E(ELEC)=-15669.041 | | E(HARM)=0.000 E(CDIH)=17.003 E(NCS )=0.000 E(NOE )=34.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.000 E(kin)=62.585 temperature=4.304 | | Etotal =70.180 grad(E)=0.429 E(BOND)=38.915 E(ANGL)=46.482 | | E(DIHE)=8.889 E(IMPR)=7.686 E(VDW )=19.521 E(ELEC)=33.426 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=4.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1393.146 E(kin)=7283.414 temperature=500.913 | | Etotal =-8676.560 grad(E)=35.528 E(BOND)=2326.398 E(ANGL)=2034.757 | | E(DIHE)=1536.822 E(IMPR)=221.715 E(VDW )=491.775 E(ELEC)=-15342.537 | | E(HARM)=0.000 E(CDIH)=16.180 E(NCS )=0.000 E(NOE )=38.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=532.313 E(kin)=58.667 temperature=4.035 | | Etotal =529.283 grad(E)=0.769 E(BOND)=91.901 E(ANGL)=52.946 | | E(DIHE)=74.596 E(IMPR)=19.819 E(VDW )=97.265 E(ELEC)=410.546 | | E(HARM)=0.000 E(CDIH)=4.532 E(NCS )=0.000 E(NOE )=7.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1993.910 E(kin)=7284.926 temperature=501.017 | | Etotal =-9278.836 grad(E)=34.606 E(BOND)=2200.626 E(ANGL)=2046.438 | | E(DIHE)=1472.752 E(IMPR)=229.908 E(VDW )=348.324 E(ELEC)=-15637.075 | | E(HARM)=0.000 E(CDIH)=19.915 E(NCS )=0.000 E(NOE )=40.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1950.114 E(kin)=7275.687 temperature=500.382 | | Etotal =-9225.801 grad(E)=34.875 E(BOND)=2242.792 E(ANGL)=2032.824 | | E(DIHE)=1477.751 E(IMPR)=214.159 E(VDW )=385.405 E(ELEC)=-15632.417 | | E(HARM)=0.000 E(CDIH)=15.185 E(NCS )=0.000 E(NOE )=38.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.969 E(kin)=46.344 temperature=3.187 | | Etotal =57.003 grad(E)=0.394 E(BOND)=35.534 E(ANGL)=46.838 | | E(DIHE)=7.200 E(IMPR)=7.407 E(VDW )=32.469 E(ELEC)=36.226 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=4.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1427.956 E(kin)=7282.931 temperature=500.880 | | Etotal =-8710.887 grad(E)=35.488 E(BOND)=2321.172 E(ANGL)=2034.636 | | E(DIHE)=1533.130 E(IMPR)=221.243 E(VDW )=485.127 E(ELEC)=-15360.655 | | E(HARM)=0.000 E(CDIH)=16.118 E(NCS )=0.000 E(NOE )=38.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=532.800 E(kin)=58.004 temperature=3.989 | | Etotal =529.633 grad(E)=0.768 E(BOND)=91.687 E(ANGL)=52.587 | | E(DIHE)=73.651 E(IMPR)=19.366 E(VDW )=97.970 E(ELEC)=403.757 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=6.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1893.717 E(kin)=7314.636 temperature=503.060 | | Etotal =-9208.353 grad(E)=34.250 E(BOND)=2163.357 E(ANGL)=1962.974 | | E(DIHE)=1489.651 E(IMPR)=213.309 E(VDW )=313.092 E(ELEC)=-15399.717 | | E(HARM)=0.000 E(CDIH)=11.904 E(NCS )=0.000 E(NOE )=37.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1960.076 E(kin)=7256.355 temperature=499.052 | | Etotal =-9216.430 grad(E)=34.817 E(BOND)=2233.396 E(ANGL)=2009.496 | | E(DIHE)=1490.308 E(IMPR)=219.744 E(VDW )=378.648 E(ELEC)=-15598.433 | | E(HARM)=0.000 E(CDIH)=16.426 E(NCS )=0.000 E(NOE )=33.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.852 E(kin)=49.800 temperature=3.425 | | Etotal =66.144 grad(E)=0.456 E(BOND)=34.182 E(ANGL)=58.334 | | E(DIHE)=6.803 E(IMPR)=6.883 E(VDW )=24.019 E(ELEC)=90.738 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=9.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1459.257 E(kin)=7281.368 temperature=500.772 | | Etotal =-8740.625 grad(E)=35.448 E(BOND)=2316.009 E(ANGL)=2033.157 | | E(DIHE)=1530.611 E(IMPR)=221.154 E(VDW )=478.863 E(ELEC)=-15374.642 | | E(HARM)=0.000 E(CDIH)=16.136 E(NCS )=0.000 E(NOE )=38.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=531.911 E(kin)=57.893 temperature=3.982 | | Etotal =527.652 grad(E)=0.769 E(BOND)=91.691 E(ANGL)=53.272 | | E(DIHE)=72.178 E(IMPR)=18.865 E(VDW )=98.464 E(ELEC)=396.289 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=7.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1857.540 E(kin)=7272.011 temperature=500.129 | | Etotal =-9129.551 grad(E)=34.732 E(BOND)=2216.956 E(ANGL)=2030.047 | | E(DIHE)=1456.568 E(IMPR)=216.222 E(VDW )=244.232 E(ELEC)=-15339.516 | | E(HARM)=0.000 E(CDIH)=16.098 E(NCS )=0.000 E(NOE )=29.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1856.531 E(kin)=7266.498 temperature=499.750 | | Etotal =-9123.029 grad(E)=34.957 E(BOND)=2237.166 E(ANGL)=2043.414 | | E(DIHE)=1464.520 E(IMPR)=219.316 E(VDW )=317.681 E(ELEC)=-15454.068 | | E(HARM)=0.000 E(CDIH)=16.055 E(NCS )=0.000 E(NOE )=32.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.012 E(kin)=47.542 temperature=3.270 | | Etotal =52.980 grad(E)=0.502 E(BOND)=32.846 E(ANGL)=45.509 | | E(DIHE)=11.975 E(IMPR)=4.455 E(VDW )=44.281 E(ELEC)=37.204 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=3.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1481.328 E(kin)=7280.542 temperature=500.715 | | Etotal =-8761.870 grad(E)=35.421 E(BOND)=2311.629 E(ANGL)=2033.727 | | E(DIHE)=1526.939 E(IMPR)=221.052 E(VDW )=469.909 E(ELEC)=-15379.054 | | E(HARM)=0.000 E(CDIH)=16.132 E(NCS )=0.000 E(NOE )=37.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=524.889 E(kin)=57.468 temperature=3.952 | | Etotal =520.363 grad(E)=0.765 E(BOND)=91.248 E(ANGL)=52.922 | | E(DIHE)=71.815 E(IMPR)=18.368 E(VDW )=103.095 E(ELEC)=385.653 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=7.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1894.108 E(kin)=7280.699 temperature=500.726 | | Etotal =-9174.807 grad(E)=34.812 E(BOND)=2184.606 E(ANGL)=2053.561 | | E(DIHE)=1500.599 E(IMPR)=230.264 E(VDW )=279.313 E(ELEC)=-15467.351 | | E(HARM)=0.000 E(CDIH)=14.041 E(NCS )=0.000 E(NOE )=30.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1862.149 E(kin)=7275.161 temperature=500.345 | | Etotal =-9137.310 grad(E)=34.959 E(BOND)=2237.773 E(ANGL)=2026.978 | | E(DIHE)=1478.797 E(IMPR)=222.611 E(VDW )=297.165 E(ELEC)=-15449.330 | | E(HARM)=0.000 E(CDIH)=16.306 E(NCS )=0.000 E(NOE )=32.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.059 E(kin)=52.986 temperature=3.644 | | Etotal =61.285 grad(E)=0.455 E(BOND)=36.473 E(ANGL)=43.353 | | E(DIHE)=12.771 E(IMPR)=6.104 E(VDW )=36.415 E(ELEC)=66.327 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=5.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1501.371 E(kin)=7280.258 temperature=500.696 | | Etotal =-8781.630 grad(E)=35.397 E(BOND)=2307.742 E(ANGL)=2033.372 | | E(DIHE)=1524.406 E(IMPR)=221.134 E(VDW )=460.817 E(ELEC)=-15382.753 | | E(HARM)=0.000 E(CDIH)=16.141 E(NCS )=0.000 E(NOE )=37.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=517.958 E(kin)=57.253 temperature=3.938 | | Etotal =513.568 grad(E)=0.759 E(BOND)=90.719 E(ANGL)=52.484 | | E(DIHE)=70.782 E(IMPR)=17.936 E(VDW )=107.828 E(ELEC)=376.003 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=7.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1859.790 E(kin)=7160.270 temperature=492.444 | | Etotal =-9020.061 grad(E)=35.191 E(BOND)=2259.700 E(ANGL)=2110.624 | | E(DIHE)=1493.963 E(IMPR)=236.143 E(VDW )=259.150 E(ELEC)=-15435.988 | | E(HARM)=0.000 E(CDIH)=26.009 E(NCS )=0.000 E(NOE )=30.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1880.203 E(kin)=7263.549 temperature=499.547 | | Etotal =-9143.751 grad(E)=34.953 E(BOND)=2232.487 E(ANGL)=2067.096 | | E(DIHE)=1498.064 E(IMPR)=229.947 E(VDW )=251.175 E(ELEC)=-15476.831 | | E(HARM)=0.000 E(CDIH)=15.010 E(NCS )=0.000 E(NOE )=39.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.109 E(kin)=47.522 temperature=3.268 | | Etotal =51.154 grad(E)=0.389 E(BOND)=41.208 E(ANGL)=38.068 | | E(DIHE)=3.341 E(IMPR)=5.023 E(VDW )=21.471 E(ELEC)=32.678 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=6.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1520.313 E(kin)=7279.423 temperature=500.639 | | Etotal =-8799.736 grad(E)=35.374 E(BOND)=2303.979 E(ANGL)=2035.058 | | E(DIHE)=1523.089 E(IMPR)=221.575 E(VDW )=450.335 E(ELEC)=-15387.457 | | E(HARM)=0.000 E(CDIH)=16.084 E(NCS )=0.000 E(NOE )=37.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=511.555 E(kin)=56.923 temperature=3.915 | | Etotal =506.877 grad(E)=0.751 E(BOND)=90.402 E(ANGL)=52.377 | | E(DIHE)=69.232 E(IMPR)=17.623 E(VDW )=114.700 E(ELEC)=367.128 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=7.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1949.808 E(kin)=7283.841 temperature=500.942 | | Etotal =-9233.648 grad(E)=34.810 E(BOND)=2215.856 E(ANGL)=2068.432 | | E(DIHE)=1499.628 E(IMPR)=223.322 E(VDW )=294.499 E(ELEC)=-15574.188 | | E(HARM)=0.000 E(CDIH)=8.348 E(NCS )=0.000 E(NOE )=30.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1879.018 E(kin)=7284.852 temperature=501.012 | | Etotal =-9163.870 grad(E)=34.925 E(BOND)=2237.636 E(ANGL)=2053.586 | | E(DIHE)=1506.501 E(IMPR)=226.491 E(VDW )=231.450 E(ELEC)=-15473.771 | | E(HARM)=0.000 E(CDIH)=14.686 E(NCS )=0.000 E(NOE )=39.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.074 E(kin)=55.782 temperature=3.836 | | Etotal =81.386 grad(E)=0.333 E(BOND)=37.483 E(ANGL)=40.397 | | E(DIHE)=8.229 E(IMPR)=9.029 E(VDW )=29.299 E(ELEC)=43.832 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=4.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1537.394 E(kin)=7279.681 temperature=500.656 | | Etotal =-8817.076 grad(E)=35.353 E(BOND)=2300.820 E(ANGL)=2035.940 | | E(DIHE)=1522.299 E(IMPR)=221.809 E(VDW )=439.912 E(ELEC)=-15391.567 | | E(HARM)=0.000 E(CDIH)=16.018 E(NCS )=0.000 E(NOE )=37.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=505.207 E(kin)=56.881 temperature=3.912 | | Etotal =501.018 grad(E)=0.743 E(BOND)=89.721 E(ANGL)=52.019 | | E(DIHE)=67.680 E(IMPR)=17.343 E(VDW )=121.422 E(ELEC)=358.879 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=7.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1892.687 E(kin)=7276.673 temperature=500.449 | | Etotal =-9169.361 grad(E)=34.925 E(BOND)=2248.787 E(ANGL)=2071.016 | | E(DIHE)=1462.180 E(IMPR)=222.504 E(VDW )=267.619 E(ELEC)=-15521.348 | | E(HARM)=0.000 E(CDIH)=27.506 E(NCS )=0.000 E(NOE )=52.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1883.019 E(kin)=7263.551 temperature=499.547 | | Etotal =-9146.570 grad(E)=34.875 E(BOND)=2239.184 E(ANGL)=2063.548 | | E(DIHE)=1479.619 E(IMPR)=222.966 E(VDW )=339.029 E(ELEC)=-15550.685 | | E(HARM)=0.000 E(CDIH)=15.493 E(NCS )=0.000 E(NOE )=44.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.814 E(kin)=44.951 temperature=3.091 | | Etotal =47.958 grad(E)=0.243 E(BOND)=33.286 E(ANGL)=30.926 | | E(DIHE)=13.841 E(IMPR)=5.235 E(VDW )=37.103 E(ELEC)=43.891 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=11.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1553.104 E(kin)=7278.948 temperature=500.606 | | Etotal =-8832.053 grad(E)=35.331 E(BOND)=2298.018 E(ANGL)=2037.195 | | E(DIHE)=1520.359 E(IMPR)=221.862 E(VDW )=435.326 E(ELEC)=-15398.800 | | E(HARM)=0.000 E(CDIH)=15.994 E(NCS )=0.000 E(NOE )=37.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=498.869 E(kin)=56.493 temperature=3.885 | | Etotal =494.392 grad(E)=0.734 E(BOND)=88.877 E(ANGL)=51.570 | | E(DIHE)=66.784 E(IMPR)=16.982 E(VDW )=120.737 E(ELEC)=352.315 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=7.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1942.334 E(kin)=7268.054 temperature=499.857 | | Etotal =-9210.389 grad(E)=35.045 E(BOND)=2210.348 E(ANGL)=2036.787 | | E(DIHE)=1498.931 E(IMPR)=220.831 E(VDW )=307.924 E(ELEC)=-15534.217 | | E(HARM)=0.000 E(CDIH)=14.173 E(NCS )=0.000 E(NOE )=34.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1918.515 E(kin)=7276.549 temperature=500.441 | | Etotal =-9195.064 grad(E)=34.831 E(BOND)=2243.587 E(ANGL)=2021.086 | | E(DIHE)=1472.964 E(IMPR)=220.909 E(VDW )=302.244 E(ELEC)=-15513.144 | | E(HARM)=0.000 E(CDIH)=16.873 E(NCS )=0.000 E(NOE )=40.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.720 E(kin)=32.303 temperature=2.222 | | Etotal =35.950 grad(E)=0.211 E(BOND)=33.152 E(ANGL)=36.664 | | E(DIHE)=9.066 E(IMPR)=7.951 E(VDW )=12.501 E(ELEC)=39.118 | | E(HARM)=0.000 E(CDIH)=6.763 E(NCS )=0.000 E(NOE )=7.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1568.992 E(kin)=7278.844 temperature=500.599 | | Etotal =-8847.836 grad(E)=35.309 E(BOND)=2295.652 E(ANGL)=2036.495 | | E(DIHE)=1518.298 E(IMPR)=221.820 E(VDW )=429.540 E(ELEC)=-15403.771 | | E(HARM)=0.000 E(CDIH)=16.032 E(NCS )=0.000 E(NOE )=38.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=493.576 E(kin)=55.663 temperature=3.828 | | Etotal =489.217 grad(E)=0.727 E(BOND)=87.901 E(ANGL)=51.119 | | E(DIHE)=66.055 E(IMPR)=16.693 E(VDW )=121.190 E(ELEC)=345.455 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=7.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1969.178 E(kin)=7254.998 temperature=498.959 | | Etotal =-9224.176 grad(E)=34.919 E(BOND)=2209.131 E(ANGL)=2013.058 | | E(DIHE)=1480.680 E(IMPR)=208.218 E(VDW )=446.170 E(ELEC)=-15632.561 | | E(HARM)=0.000 E(CDIH)=16.106 E(NCS )=0.000 E(NOE )=35.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1961.678 E(kin)=7272.982 temperature=500.196 | | Etotal =-9234.660 grad(E)=34.724 E(BOND)=2235.380 E(ANGL)=2036.835 | | E(DIHE)=1490.598 E(IMPR)=211.267 E(VDW )=327.062 E(ELEC)=-15586.751 | | E(HARM)=0.000 E(CDIH)=17.718 E(NCS )=0.000 E(NOE )=33.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.630 E(kin)=34.617 temperature=2.381 | | Etotal =36.841 grad(E)=0.262 E(BOND)=32.481 E(ANGL)=28.238 | | E(DIHE)=12.544 E(IMPR)=4.748 E(VDW )=48.581 E(ELEC)=45.420 | | E(HARM)=0.000 E(CDIH)=5.726 E(NCS )=0.000 E(NOE )=3.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1585.354 E(kin)=7278.600 temperature=500.582 | | Etotal =-8863.953 grad(E)=35.285 E(BOND)=2293.140 E(ANGL)=2036.509 | | E(DIHE)=1517.144 E(IMPR)=221.380 E(VDW )=425.270 E(ELEC)=-15411.395 | | E(HARM)=0.000 E(CDIH)=16.102 E(NCS )=0.000 E(NOE )=37.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=489.523 E(kin)=54.959 temperature=3.780 | | Etotal =485.173 grad(E)=0.723 E(BOND)=87.142 E(ANGL)=50.373 | | E(DIHE)=64.951 E(IMPR)=16.505 E(VDW )=120.800 E(ELEC)=340.279 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=7.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1987.848 E(kin)=7284.767 temperature=501.006 | | Etotal =-9272.615 grad(E)=34.699 E(BOND)=2228.986 E(ANGL)=2033.444 | | E(DIHE)=1473.856 E(IMPR)=218.211 E(VDW )=380.489 E(ELEC)=-15648.630 | | E(HARM)=0.000 E(CDIH)=17.462 E(NCS )=0.000 E(NOE )=23.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2006.003 E(kin)=7273.155 temperature=500.208 | | Etotal =-9279.159 grad(E)=34.671 E(BOND)=2234.091 E(ANGL)=2023.674 | | E(DIHE)=1488.314 E(IMPR)=216.156 E(VDW )=375.324 E(ELEC)=-15665.047 | | E(HARM)=0.000 E(CDIH)=14.225 E(NCS )=0.000 E(NOE )=34.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.430 E(kin)=46.308 temperature=3.185 | | Etotal =56.871 grad(E)=0.186 E(BOND)=33.176 E(ANGL)=37.704 | | E(DIHE)=6.446 E(IMPR)=5.855 E(VDW )=22.949 E(ELEC)=29.665 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=6.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1602.180 E(kin)=7278.382 temperature=500.567 | | Etotal =-8880.562 grad(E)=35.260 E(BOND)=2290.778 E(ANGL)=2035.995 | | E(DIHE)=1515.991 E(IMPR)=221.172 E(VDW )=423.272 E(ELEC)=-15421.541 | | E(HARM)=0.000 E(CDIH)=16.027 E(NCS )=0.000 E(NOE )=37.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=486.735 E(kin)=54.650 temperature=3.759 | | Etotal =482.417 grad(E)=0.720 E(BOND)=86.417 E(ANGL)=49.992 | | E(DIHE)=63.902 E(IMPR)=16.246 E(VDW )=118.852 E(ELEC)=337.141 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=7.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1873.266 E(kin)=7245.085 temperature=498.277 | | Etotal =-9118.351 grad(E)=34.816 E(BOND)=2240.042 E(ANGL)=2047.333 | | E(DIHE)=1493.244 E(IMPR)=219.239 E(VDW )=327.275 E(ELEC)=-15489.529 | | E(HARM)=0.000 E(CDIH)=13.101 E(NCS )=0.000 E(NOE )=30.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1945.430 E(kin)=7254.514 temperature=498.925 | | Etotal =-9199.944 grad(E)=34.770 E(BOND)=2243.737 E(ANGL)=2057.979 | | E(DIHE)=1489.647 E(IMPR)=216.180 E(VDW )=347.183 E(ELEC)=-15598.746 | | E(HARM)=0.000 E(CDIH)=14.504 E(NCS )=0.000 E(NOE )=29.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.326 E(kin)=34.898 temperature=2.400 | | Etotal =51.134 grad(E)=0.160 E(BOND)=30.187 E(ANGL)=29.467 | | E(DIHE)=5.195 E(IMPR)=2.346 E(VDW )=40.652 E(ELEC)=60.054 | | E(HARM)=0.000 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=5.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1615.382 E(kin)=7277.464 temperature=500.504 | | Etotal =-8892.846 grad(E)=35.242 E(BOND)=2288.969 E(ANGL)=2036.841 | | E(DIHE)=1514.977 E(IMPR)=220.980 E(VDW )=420.346 E(ELEC)=-15428.357 | | E(HARM)=0.000 E(CDIH)=15.969 E(NCS )=0.000 E(NOE )=37.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=481.875 E(kin)=54.219 temperature=3.729 | | Etotal =477.125 grad(E)=0.713 E(BOND)=85.426 E(ANGL)=49.541 | | E(DIHE)=62.873 E(IMPR)=15.966 E(VDW )=117.729 E(ELEC)=332.554 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=7.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1870.927 E(kin)=7238.809 temperature=497.845 | | Etotal =-9109.736 grad(E)=35.031 E(BOND)=2324.319 E(ANGL)=2043.888 | | E(DIHE)=1490.798 E(IMPR)=217.392 E(VDW )=296.925 E(ELEC)=-15530.663 | | E(HARM)=0.000 E(CDIH)=22.887 E(NCS )=0.000 E(NOE )=24.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1846.945 E(kin)=7270.283 temperature=500.010 | | Etotal =-9117.228 grad(E)=34.931 E(BOND)=2251.653 E(ANGL)=2048.048 | | E(DIHE)=1473.543 E(IMPR)=226.842 E(VDW )=333.968 E(ELEC)=-15499.529 | | E(HARM)=0.000 E(CDIH)=16.782 E(NCS )=0.000 E(NOE )=31.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.263 E(kin)=42.466 temperature=2.921 | | Etotal =43.905 grad(E)=0.185 E(BOND)=40.508 E(ANGL)=40.539 | | E(DIHE)=12.956 E(IMPR)=5.339 E(VDW )=17.842 E(ELEC)=32.695 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=3.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1623.958 E(kin)=7277.198 temperature=500.486 | | Etotal =-8901.156 grad(E)=35.230 E(BOND)=2287.587 E(ANGL)=2037.256 | | E(DIHE)=1513.443 E(IMPR)=221.197 E(VDW )=417.147 E(ELEC)=-15430.993 | | E(HARM)=0.000 E(CDIH)=15.999 E(NCS )=0.000 E(NOE )=37.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=474.903 E(kin)=53.846 temperature=3.703 | | Etotal =470.195 grad(E)=0.703 E(BOND)=84.485 E(ANGL)=49.282 | | E(DIHE)=62.242 E(IMPR)=15.741 E(VDW )=116.725 E(ELEC)=326.675 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=7.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1770.559 E(kin)=7345.482 temperature=505.182 | | Etotal =-9116.042 grad(E)=34.686 E(BOND)=2287.505 E(ANGL)=2019.252 | | E(DIHE)=1470.467 E(IMPR)=220.503 E(VDW )=262.874 E(ELEC)=-15423.879 | | E(HARM)=0.000 E(CDIH)=16.874 E(NCS )=0.000 E(NOE )=30.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1879.242 E(kin)=7258.942 temperature=499.230 | | Etotal =-9138.184 grad(E)=34.910 E(BOND)=2243.707 E(ANGL)=2051.026 | | E(DIHE)=1477.461 E(IMPR)=217.677 E(VDW )=302.698 E(ELEC)=-15482.664 | | E(HARM)=0.000 E(CDIH)=19.385 E(NCS )=0.000 E(NOE )=32.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.235 E(kin)=48.560 temperature=3.340 | | Etotal =79.860 grad(E)=0.250 E(BOND)=25.979 E(ANGL)=50.455 | | E(DIHE)=9.710 E(IMPR)=8.616 E(VDW )=23.984 E(ELEC)=32.483 | | E(HARM)=0.000 E(CDIH)=6.564 E(NCS )=0.000 E(NOE )=6.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1633.075 E(kin)=7276.546 temperature=500.441 | | Etotal =-8909.621 grad(E)=35.219 E(BOND)=2286.020 E(ANGL)=2037.748 | | E(DIHE)=1512.158 E(IMPR)=221.071 E(VDW )=413.059 E(ELEC)=-15432.838 | | E(HARM)=0.000 E(CDIH)=16.120 E(NCS )=0.000 E(NOE )=37.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=468.866 E(kin)=53.773 temperature=3.698 | | Etotal =464.059 grad(E)=0.694 E(BOND)=83.506 E(ANGL)=49.391 | | E(DIHE)=61.512 E(IMPR)=15.556 E(VDW )=116.661 E(ELEC)=320.990 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=7.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1913.245 E(kin)=7403.115 temperature=509.145 | | Etotal =-9316.360 grad(E)=34.276 E(BOND)=2247.569 E(ANGL)=2038.062 | | E(DIHE)=1452.814 E(IMPR)=213.589 E(VDW )=210.071 E(ELEC)=-15515.048 | | E(HARM)=0.000 E(CDIH)=15.127 E(NCS )=0.000 E(NOE )=21.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1803.814 E(kin)=7289.073 temperature=501.302 | | Etotal =-9092.887 grad(E)=35.039 E(BOND)=2251.656 E(ANGL)=2049.805 | | E(DIHE)=1463.362 E(IMPR)=220.694 E(VDW )=261.599 E(ELEC)=-15387.916 | | E(HARM)=0.000 E(CDIH)=18.792 E(NCS )=0.000 E(NOE )=29.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.763 E(kin)=63.367 temperature=4.358 | | Etotal =82.815 grad(E)=0.350 E(BOND)=34.259 E(ANGL)=39.882 | | E(DIHE)=6.807 E(IMPR)=5.740 E(VDW )=26.521 E(ELEC)=46.531 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=3.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1638.963 E(kin)=7276.978 temperature=500.470 | | Etotal =-8915.941 grad(E)=35.212 E(BOND)=2284.835 E(ANGL)=2038.164 | | E(DIHE)=1510.475 E(IMPR)=221.058 E(VDW )=407.836 E(ELEC)=-15431.289 | | E(HARM)=0.000 E(CDIH)=16.212 E(NCS )=0.000 E(NOE )=36.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=461.832 E(kin)=54.181 temperature=3.726 | | Etotal =457.471 grad(E)=0.686 E(BOND)=82.538 E(ANGL)=49.143 | | E(DIHE)=61.107 E(IMPR)=15.323 E(VDW )=118.019 E(ELEC)=315.632 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=7.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1922.317 E(kin)=7227.469 temperature=497.065 | | Etotal =-9149.786 grad(E)=34.959 E(BOND)=2250.656 E(ANGL)=1989.411 | | E(DIHE)=1471.425 E(IMPR)=220.932 E(VDW )=204.188 E(ELEC)=-15351.545 | | E(HARM)=0.000 E(CDIH)=17.625 E(NCS )=0.000 E(NOE )=47.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1983.114 E(kin)=7266.964 temperature=499.782 | | Etotal =-9250.078 grad(E)=34.957 E(BOND)=2247.145 E(ANGL)=2019.388 | | E(DIHE)=1455.198 E(IMPR)=227.493 E(VDW )=221.328 E(ELEC)=-15475.996 | | E(HARM)=0.000 E(CDIH)=17.728 E(NCS )=0.000 E(NOE )=37.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.088 E(kin)=51.981 temperature=3.575 | | Etotal =62.217 grad(E)=0.311 E(BOND)=34.305 E(ANGL)=30.235 | | E(DIHE)=8.501 E(IMPR)=7.696 E(VDW )=13.059 E(ELEC)=60.361 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=7.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1650.435 E(kin)=7276.644 temperature=500.447 | | Etotal =-8927.079 grad(E)=35.204 E(BOND)=2283.579 E(ANGL)=2037.538 | | E(DIHE)=1508.633 E(IMPR)=221.272 E(VDW )=401.619 E(ELEC)=-15432.780 | | E(HARM)=0.000 E(CDIH)=16.262 E(NCS )=0.000 E(NOE )=36.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=458.295 E(kin)=54.139 temperature=3.723 | | Etotal =453.905 grad(E)=0.678 E(BOND)=81.673 E(ANGL)=48.748 | | E(DIHE)=60.914 E(IMPR)=15.175 E(VDW )=120.792 E(ELEC)=310.627 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=7.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1746.872 E(kin)=7262.897 temperature=499.502 | | Etotal =-9009.768 grad(E)=35.232 E(BOND)=2243.120 E(ANGL)=2054.900 | | E(DIHE)=1464.950 E(IMPR)=216.213 E(VDW )=312.081 E(ELEC)=-15349.670 | | E(HARM)=0.000 E(CDIH)=13.993 E(NCS )=0.000 E(NOE )=34.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1840.002 E(kin)=7251.255 temperature=498.701 | | Etotal =-9091.257 grad(E)=35.154 E(BOND)=2262.799 E(ANGL)=2026.170 | | E(DIHE)=1465.899 E(IMPR)=218.149 E(VDW )=252.265 E(ELEC)=-15370.240 | | E(HARM)=0.000 E(CDIH)=16.991 E(NCS )=0.000 E(NOE )=36.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.717 E(kin)=51.680 temperature=3.554 | | Etotal =61.150 grad(E)=0.293 E(BOND)=39.284 E(ANGL)=33.939 | | E(DIHE)=11.306 E(IMPR)=6.961 E(VDW )=34.740 E(ELEC)=38.313 | | E(HARM)=0.000 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=6.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1656.550 E(kin)=7275.825 temperature=500.391 | | Etotal =-8932.375 grad(E)=35.202 E(BOND)=2282.908 E(ANGL)=2037.171 | | E(DIHE)=1507.254 E(IMPR)=221.172 E(VDW )=396.802 E(ELEC)=-15430.762 | | E(HARM)=0.000 E(CDIH)=16.286 E(NCS )=0.000 E(NOE )=36.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=452.118 E(kin)=54.247 temperature=3.731 | | Etotal =447.600 grad(E)=0.669 E(BOND)=80.737 E(ANGL)=48.383 | | E(DIHE)=60.431 E(IMPR)=14.990 E(VDW )=121.883 E(ELEC)=305.853 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=7.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1718.695 E(kin)=7323.648 temperature=503.680 | | Etotal =-9042.343 grad(E)=35.340 E(BOND)=2266.020 E(ANGL)=2004.649 | | E(DIHE)=1519.414 E(IMPR)=234.287 E(VDW )=292.931 E(ELEC)=-15402.072 | | E(HARM)=0.000 E(CDIH)=10.093 E(NCS )=0.000 E(NOE )=32.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1705.349 E(kin)=7270.013 temperature=499.991 | | Etotal =-8975.362 grad(E)=35.178 E(BOND)=2267.657 E(ANGL)=2047.571 | | E(DIHE)=1487.882 E(IMPR)=229.408 E(VDW )=270.650 E(ELEC)=-15323.409 | | E(HARM)=0.000 E(CDIH)=13.309 E(NCS )=0.000 E(NOE )=31.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.705 E(kin)=49.382 temperature=3.396 | | Etotal =49.876 grad(E)=0.270 E(BOND)=39.453 E(ANGL)=24.810 | | E(DIHE)=25.365 E(IMPR)=10.084 E(VDW )=30.649 E(ELEC)=65.295 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=4.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1658.075 E(kin)=7275.644 temperature=500.379 | | Etotal =-8933.718 grad(E)=35.202 E(BOND)=2282.432 E(ANGL)=2037.496 | | E(DIHE)=1506.649 E(IMPR)=221.429 E(VDW )=392.859 E(ELEC)=-15427.407 | | E(HARM)=0.000 E(CDIH)=16.193 E(NCS )=0.000 E(NOE )=36.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=445.093 E(kin)=54.111 temperature=3.721 | | Etotal =440.703 grad(E)=0.661 E(BOND)=79.815 E(ANGL)=47.856 | | E(DIHE)=59.743 E(IMPR)=14.931 E(VDW )=122.075 E(ELEC)=301.835 | | E(HARM)=0.000 E(CDIH)=4.729 E(NCS )=0.000 E(NOE )=7.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1776.779 E(kin)=7305.906 temperature=502.460 | | Etotal =-9082.685 grad(E)=34.988 E(BOND)=2191.970 E(ANGL)=1996.033 | | E(DIHE)=1497.719 E(IMPR)=207.963 E(VDW )=248.870 E(ELEC)=-15273.206 | | E(HARM)=0.000 E(CDIH)=9.955 E(NCS )=0.000 E(NOE )=38.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1762.722 E(kin)=7275.363 temperature=500.359 | | Etotal =-9038.085 grad(E)=35.024 E(BOND)=2245.507 E(ANGL)=2042.487 | | E(DIHE)=1509.166 E(IMPR)=227.741 E(VDW )=224.699 E(ELEC)=-15334.500 | | E(HARM)=0.000 E(CDIH)=12.608 E(NCS )=0.000 E(NOE )=34.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.883 E(kin)=50.723 temperature=3.488 | | Etotal =56.912 grad(E)=0.229 E(BOND)=32.201 E(ANGL)=36.578 | | E(DIHE)=7.297 E(IMPR)=6.160 E(VDW )=33.695 E(ELEC)=40.092 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=4.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1661.246 E(kin)=7275.635 temperature=500.378 | | Etotal =-8936.881 grad(E)=35.196 E(BOND)=2281.313 E(ANGL)=2037.647 | | E(DIHE)=1506.725 E(IMPR)=221.620 E(VDW )=387.764 E(ELEC)=-15424.592 | | E(HARM)=0.000 E(CDIH)=16.084 E(NCS )=0.000 E(NOE )=36.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=438.706 E(kin)=54.011 temperature=3.715 | | Etotal =434.456 grad(E)=0.652 E(BOND)=79.050 E(ANGL)=47.562 | | E(DIHE)=58.847 E(IMPR)=14.781 E(VDW )=123.758 E(ELEC)=297.735 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=7.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1758.390 E(kin)=7293.894 temperature=501.634 | | Etotal =-9052.284 grad(E)=35.087 E(BOND)=2240.492 E(ANGL)=2044.419 | | E(DIHE)=1491.462 E(IMPR)=218.623 E(VDW )=226.710 E(ELEC)=-15339.535 | | E(HARM)=0.000 E(CDIH)=20.131 E(NCS )=0.000 E(NOE )=45.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1756.699 E(kin)=7268.078 temperature=499.858 | | Etotal =-9024.777 grad(E)=35.087 E(BOND)=2246.092 E(ANGL)=2034.279 | | E(DIHE)=1499.830 E(IMPR)=220.348 E(VDW )=210.393 E(ELEC)=-15283.888 | | E(HARM)=0.000 E(CDIH)=14.880 E(NCS )=0.000 E(NOE )=33.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.633 E(kin)=53.055 temperature=3.649 | | Etotal =57.456 grad(E)=0.300 E(BOND)=35.907 E(ANGL)=50.649 | | E(DIHE)=4.693 E(IMPR)=7.910 E(VDW )=28.594 E(ELEC)=34.250 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=5.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1664.053 E(kin)=7275.413 temperature=500.363 | | Etotal =-8939.466 grad(E)=35.193 E(BOND)=2280.277 E(ANGL)=2037.548 | | E(DIHE)=1506.522 E(IMPR)=221.583 E(VDW )=382.547 E(ELEC)=-15420.454 | | E(HARM)=0.000 E(CDIH)=16.049 E(NCS )=0.000 E(NOE )=36.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=432.541 E(kin)=53.999 temperature=3.714 | | Etotal =428.390 grad(E)=0.645 E(BOND)=78.348 E(ANGL)=47.659 | | E(DIHE)=57.992 E(IMPR)=14.627 E(VDW )=125.649 E(ELEC)=294.344 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=7.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1719.731 E(kin)=7287.408 temperature=501.188 | | Etotal =-9007.139 grad(E)=35.100 E(BOND)=2259.956 E(ANGL)=2023.857 | | E(DIHE)=1475.897 E(IMPR)=219.946 E(VDW )=270.432 E(ELEC)=-15297.160 | | E(HARM)=0.000 E(CDIH)=11.358 E(NCS )=0.000 E(NOE )=28.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1751.751 E(kin)=7264.812 temperature=499.634 | | Etotal =-9016.563 grad(E)=35.160 E(BOND)=2264.105 E(ANGL)=2039.471 | | E(DIHE)=1477.378 E(IMPR)=231.506 E(VDW )=260.257 E(ELEC)=-15335.149 | | E(HARM)=0.000 E(CDIH)=12.529 E(NCS )=0.000 E(NOE )=33.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.438 E(kin)=34.416 temperature=2.367 | | Etotal =44.614 grad(E)=0.192 E(BOND)=30.390 E(ANGL)=31.188 | | E(DIHE)=12.118 E(IMPR)=5.415 E(VDW )=28.957 E(ELEC)=26.709 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=4.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1666.559 E(kin)=7275.110 temperature=500.342 | | Etotal =-8941.669 grad(E)=35.192 E(BOND)=2279.815 E(ANGL)=2037.603 | | E(DIHE)=1505.690 E(IMPR)=221.866 E(VDW )=379.053 E(ELEC)=-15418.016 | | E(HARM)=0.000 E(CDIH)=15.948 E(NCS )=0.000 E(NOE )=36.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=426.598 E(kin)=53.568 temperature=3.684 | | Etotal =422.488 grad(E)=0.637 E(BOND)=77.439 E(ANGL)=47.269 | | E(DIHE)=57.400 E(IMPR)=14.540 E(VDW )=125.601 E(ELEC)=290.492 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=7.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1727.600 E(kin)=7272.337 temperature=500.151 | | Etotal =-8999.937 grad(E)=35.048 E(BOND)=2255.982 E(ANGL)=2025.981 | | E(DIHE)=1480.088 E(IMPR)=221.848 E(VDW )=216.115 E(ELEC)=-15241.041 | | E(HARM)=0.000 E(CDIH)=11.154 E(NCS )=0.000 E(NOE )=29.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1749.712 E(kin)=7270.613 temperature=500.033 | | Etotal =-9020.325 grad(E)=35.175 E(BOND)=2261.915 E(ANGL)=2034.806 | | E(DIHE)=1480.942 E(IMPR)=221.037 E(VDW )=234.010 E(ELEC)=-15303.991 | | E(HARM)=0.000 E(CDIH)=14.602 E(NCS )=0.000 E(NOE )=36.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.778 E(kin)=30.119 temperature=2.071 | | Etotal =36.430 grad(E)=0.198 E(BOND)=24.026 E(ANGL)=32.683 | | E(DIHE)=3.742 E(IMPR)=5.633 E(VDW )=32.447 E(ELEC)=79.997 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=3.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1668.869 E(kin)=7274.985 temperature=500.333 | | Etotal =-8943.854 grad(E)=35.192 E(BOND)=2279.318 E(ANGL)=2037.525 | | E(DIHE)=1505.002 E(IMPR)=221.843 E(VDW )=375.024 E(ELEC)=-15414.849 | | E(HARM)=0.000 E(CDIH)=15.911 E(NCS )=0.000 E(NOE )=36.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=420.872 E(kin)=53.062 temperature=3.649 | | Etotal =416.824 grad(E)=0.629 E(BOND)=76.517 E(ANGL)=46.927 | | E(DIHE)=56.747 E(IMPR)=14.368 E(VDW )=126.233 E(ELEC)=287.351 | | E(HARM)=0.000 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=7.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1624.318 E(kin)=7286.721 temperature=501.140 | | Etotal =-8911.040 grad(E)=35.483 E(BOND)=2258.263 E(ANGL)=2082.809 | | E(DIHE)=1479.063 E(IMPR)=219.092 E(VDW )=209.393 E(ELEC)=-15212.861 | | E(HARM)=0.000 E(CDIH)=14.645 E(NCS )=0.000 E(NOE )=38.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1664.247 E(kin)=7258.190 temperature=499.178 | | Etotal =-8922.437 grad(E)=35.297 E(BOND)=2277.496 E(ANGL)=2038.906 | | E(DIHE)=1488.990 E(IMPR)=227.464 E(VDW )=261.740 E(ELEC)=-15267.934 | | E(HARM)=0.000 E(CDIH)=15.550 E(NCS )=0.000 E(NOE )=35.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.547 E(kin)=25.772 temperature=1.772 | | Etotal =30.616 grad(E)=0.114 E(BOND)=27.437 E(ANGL)=20.859 | | E(DIHE)=5.262 E(IMPR)=6.297 E(VDW )=23.855 E(ELEC)=35.116 | | E(HARM)=0.000 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=3.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1668.744 E(kin)=7274.531 temperature=500.302 | | Etotal =-8943.275 grad(E)=35.194 E(BOND)=2279.268 E(ANGL)=2037.563 | | E(DIHE)=1504.569 E(IMPR)=221.995 E(VDW )=371.962 E(ELEC)=-15410.878 | | E(HARM)=0.000 E(CDIH)=15.901 E(NCS )=0.000 E(NOE )=36.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=415.171 E(kin)=52.581 temperature=3.616 | | Etotal =411.198 grad(E)=0.621 E(BOND)=75.611 E(ANGL)=46.416 | | E(DIHE)=56.041 E(IMPR)=14.239 E(VDW )=125.925 E(ELEC)=284.499 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=7.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1773.853 E(kin)=7331.210 temperature=504.200 | | Etotal =-9105.064 grad(E)=34.851 E(BOND)=2236.224 E(ANGL)=2009.784 | | E(DIHE)=1481.075 E(IMPR)=206.747 E(VDW )=268.552 E(ELEC)=-15356.042 | | E(HARM)=0.000 E(CDIH)=21.877 E(NCS )=0.000 E(NOE )=26.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1741.712 E(kin)=7288.774 temperature=501.282 | | Etotal =-9030.486 grad(E)=35.225 E(BOND)=2263.749 E(ANGL)=2046.897 | | E(DIHE)=1480.208 E(IMPR)=212.792 E(VDW )=244.048 E(ELEC)=-15326.550 | | E(HARM)=0.000 E(CDIH)=16.658 E(NCS )=0.000 E(NOE )=31.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.979 E(kin)=41.743 temperature=2.871 | | Etotal =54.325 grad(E)=0.257 E(BOND)=36.550 E(ANGL)=42.521 | | E(DIHE)=7.700 E(IMPR)=6.839 E(VDW )=40.397 E(ELEC)=70.677 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=5.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1670.664 E(kin)=7274.906 temperature=500.328 | | Etotal =-8945.570 grad(E)=35.195 E(BOND)=2278.860 E(ANGL)=2037.808 | | E(DIHE)=1503.928 E(IMPR)=221.753 E(VDW )=368.596 E(ELEC)=-15408.659 | | E(HARM)=0.000 E(CDIH)=15.921 E(NCS )=0.000 E(NOE )=36.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=409.932 E(kin)=52.375 temperature=3.602 | | Etotal =406.087 grad(E)=0.614 E(BOND)=74.886 E(ANGL)=46.342 | | E(DIHE)=55.450 E(IMPR)=14.171 E(VDW )=126.103 E(ELEC)=281.289 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=7.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1792.235 E(kin)=7289.695 temperature=501.345 | | Etotal =-9081.930 grad(E)=34.743 E(BOND)=2246.513 E(ANGL)=2020.693 | | E(DIHE)=1454.082 E(IMPR)=208.660 E(VDW )=293.578 E(ELEC)=-15356.309 | | E(HARM)=0.000 E(CDIH)=19.400 E(NCS )=0.000 E(NOE )=31.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1778.976 E(kin)=7271.047 temperature=500.062 | | Etotal =-9050.023 grad(E)=35.220 E(BOND)=2264.202 E(ANGL)=2032.874 | | E(DIHE)=1476.247 E(IMPR)=208.417 E(VDW )=278.085 E(ELEC)=-15356.662 | | E(HARM)=0.000 E(CDIH)=15.703 E(NCS )=0.000 E(NOE )=31.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.140 E(kin)=48.634 temperature=3.345 | | Etotal =56.607 grad(E)=0.281 E(BOND)=39.934 E(ANGL)=38.928 | | E(DIHE)=13.069 E(IMPR)=3.869 E(VDW )=19.371 E(ELEC)=43.467 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=4.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1673.441 E(kin)=7274.807 temperature=500.321 | | Etotal =-8948.248 grad(E)=35.196 E(BOND)=2278.484 E(ANGL)=2037.682 | | E(DIHE)=1503.218 E(IMPR)=221.411 E(VDW )=366.275 E(ELEC)=-15407.326 | | E(HARM)=0.000 E(CDIH)=15.915 E(NCS )=0.000 E(NOE )=36.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=405.043 E(kin)=52.286 temperature=3.596 | | Etotal =401.289 grad(E)=0.608 E(BOND)=74.232 E(ANGL)=46.173 | | E(DIHE)=54.949 E(IMPR)=14.160 E(VDW )=125.333 E(ELEC)=277.868 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=7.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1636.590 E(kin)=7264.128 temperature=499.587 | | Etotal =-8900.718 grad(E)=35.477 E(BOND)=2253.220 E(ANGL)=2024.545 | | E(DIHE)=1494.776 E(IMPR)=214.750 E(VDW )=298.974 E(ELEC)=-15243.131 | | E(HARM)=0.000 E(CDIH)=24.799 E(NCS )=0.000 E(NOE )=31.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1715.085 E(kin)=7251.729 temperature=498.734 | | Etotal =-8966.815 grad(E)=35.332 E(BOND)=2267.278 E(ANGL)=2030.476 | | E(DIHE)=1479.931 E(IMPR)=214.698 E(VDW )=259.365 E(ELEC)=-15260.520 | | E(HARM)=0.000 E(CDIH)=15.069 E(NCS )=0.000 E(NOE )=26.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.524 E(kin)=40.643 temperature=2.795 | | Etotal =70.085 grad(E)=0.420 E(BOND)=34.955 E(ANGL)=30.640 | | E(DIHE)=10.202 E(IMPR)=6.483 E(VDW )=40.695 E(ELEC)=94.629 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=5.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1674.482 E(kin)=7274.230 temperature=500.281 | | Etotal =-8948.712 grad(E)=35.199 E(BOND)=2278.204 E(ANGL)=2037.502 | | E(DIHE)=1502.636 E(IMPR)=221.243 E(VDW )=363.602 E(ELEC)=-15403.656 | | E(HARM)=0.000 E(CDIH)=15.894 E(NCS )=0.000 E(NOE )=35.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=400.094 E(kin)=52.151 temperature=3.587 | | Etotal =396.407 grad(E)=0.604 E(BOND)=73.527 E(ANGL)=45.863 | | E(DIHE)=54.404 E(IMPR)=14.058 E(VDW )=125.043 E(ELEC)=275.734 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=7.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4878 SELRPN: 0 atoms have been selected out of 4878 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00795 0.00116 0.00632 ang. mom. [amu A/ps] : -89717.70317 196164.87169 64837.55539 kin. ener. [Kcal/mol] : 0.03047 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12598 exclusions, 4287 interactions(1-4) and 8311 GB exclusions NBONDS: found 573094 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-477.755 E(kin)=7329.475 temperature=504.081 | | Etotal =-7807.230 grad(E)=34.955 E(BOND)=2209.545 E(ANGL)=2079.290 | | E(DIHE)=2491.293 E(IMPR)=300.650 E(VDW )=298.974 E(ELEC)=-15243.131 | | E(HARM)=0.000 E(CDIH)=24.799 E(NCS )=0.000 E(NOE )=31.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-881.973 E(kin)=7212.663 temperature=496.047 | | Etotal =-8094.636 grad(E)=35.209 E(BOND)=2295.296 E(ANGL)=2056.267 | | E(DIHE)=2325.890 E(IMPR)=266.642 E(VDW )=258.363 E(ELEC)=-15342.098 | | E(HARM)=0.000 E(CDIH)=14.182 E(NCS )=0.000 E(NOE )=30.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-700.608 E(kin)=7317.892 temperature=503.284 | | Etotal =-8018.500 grad(E)=35.542 E(BOND)=2298.061 E(ANGL)=2057.888 | | E(DIHE)=2363.683 E(IMPR)=269.191 E(VDW )=240.799 E(ELEC)=-15292.891 | | E(HARM)=0.000 E(CDIH)=16.223 E(NCS )=0.000 E(NOE )=28.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.591 E(kin)=64.237 temperature=4.418 | | Etotal =151.841 grad(E)=0.470 E(BOND)=36.093 E(ANGL)=47.712 | | E(DIHE)=34.330 E(IMPR)=15.900 E(VDW )=46.726 E(ELEC)=48.393 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=5.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-763.963 E(kin)=7297.294 temperature=501.868 | | Etotal =-8061.256 grad(E)=35.485 E(BOND)=2253.062 E(ANGL)=2096.654 | | E(DIHE)=2327.742 E(IMPR)=284.088 E(VDW )=311.440 E(ELEC)=-15387.524 | | E(HARM)=0.000 E(CDIH)=14.942 E(NCS )=0.000 E(NOE )=38.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-759.047 E(kin)=7258.805 temperature=499.221 | | Etotal =-8017.852 grad(E)=35.495 E(BOND)=2297.818 E(ANGL)=2067.480 | | E(DIHE)=2342.634 E(IMPR)=262.513 E(VDW )=288.541 E(ELEC)=-15330.916 | | E(HARM)=0.000 E(CDIH)=17.970 E(NCS )=0.000 E(NOE )=36.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.297 E(kin)=53.191 temperature=3.658 | | Etotal =66.731 grad(E)=0.333 E(BOND)=43.149 E(ANGL)=39.094 | | E(DIHE)=14.916 E(IMPR)=10.704 E(VDW )=34.133 E(ELEC)=53.065 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=2.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-729.827 E(kin)=7288.348 temperature=501.252 | | Etotal =-8018.176 grad(E)=35.519 E(BOND)=2297.940 E(ANGL)=2062.684 | | E(DIHE)=2353.159 E(IMPR)=265.852 E(VDW )=264.670 E(ELEC)=-15311.903 | | E(HARM)=0.000 E(CDIH)=17.097 E(NCS )=0.000 E(NOE )=32.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.900 E(kin)=65.960 temperature=4.536 | | Etotal =117.280 grad(E)=0.408 E(BOND)=39.778 E(ANGL)=43.879 | | E(DIHE)=28.483 E(IMPR)=13.958 E(VDW )=47.371 E(ELEC)=54.225 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=5.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-746.584 E(kin)=7304.641 temperature=502.373 | | Etotal =-8051.225 grad(E)=35.608 E(BOND)=2277.238 E(ANGL)=2108.239 | | E(DIHE)=2335.517 E(IMPR)=255.337 E(VDW )=230.108 E(ELEC)=-15314.679 | | E(HARM)=0.000 E(CDIH)=16.770 E(NCS )=0.000 E(NOE )=40.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-778.520 E(kin)=7269.012 temperature=499.923 | | Etotal =-8047.533 grad(E)=35.449 E(BOND)=2290.398 E(ANGL)=2079.654 | | E(DIHE)=2320.877 E(IMPR)=268.187 E(VDW )=279.710 E(ELEC)=-15341.385 | | E(HARM)=0.000 E(CDIH)=15.633 E(NCS )=0.000 E(NOE )=39.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.279 E(kin)=52.534 temperature=3.613 | | Etotal =55.588 grad(E)=0.392 E(BOND)=41.501 E(ANGL)=35.594 | | E(DIHE)=9.022 E(IMPR)=11.475 E(VDW )=23.175 E(ELEC)=27.988 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=5.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-746.058 E(kin)=7281.903 temperature=500.809 | | Etotal =-8027.961 grad(E)=35.495 E(BOND)=2295.426 E(ANGL)=2068.341 | | E(DIHE)=2342.398 E(IMPR)=266.630 E(VDW )=269.683 E(ELEC)=-15321.730 | | E(HARM)=0.000 E(CDIH)=16.609 E(NCS )=0.000 E(NOE )=34.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=100.377 E(kin)=62.478 temperature=4.297 | | Etotal =101.937 grad(E)=0.404 E(BOND)=40.517 E(ANGL)=42.070 | | E(DIHE)=28.276 E(IMPR)=13.229 E(VDW )=41.537 E(ELEC)=49.137 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=6.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-812.975 E(kin)=7333.420 temperature=504.352 | | Etotal =-8146.395 grad(E)=34.984 E(BOND)=2201.775 E(ANGL)=2078.352 | | E(DIHE)=2308.264 E(IMPR)=253.554 E(VDW )=205.655 E(ELEC)=-15250.531 | | E(HARM)=0.000 E(CDIH)=13.606 E(NCS )=0.000 E(NOE )=42.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-810.831 E(kin)=7278.374 temperature=500.566 | | Etotal =-8089.205 grad(E)=35.387 E(BOND)=2283.029 E(ANGL)=2040.422 | | E(DIHE)=2321.697 E(IMPR)=272.092 E(VDW )=192.157 E(ELEC)=-15254.655 | | E(HARM)=0.000 E(CDIH)=15.836 E(NCS )=0.000 E(NOE )=40.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.662 E(kin)=49.447 temperature=3.401 | | Etotal =47.097 grad(E)=0.251 E(BOND)=41.512 E(ANGL)=25.047 | | E(DIHE)=11.393 E(IMPR)=11.771 E(VDW )=42.512 E(ELEC)=63.810 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=4.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-762.251 E(kin)=7281.021 temperature=500.748 | | Etotal =-8043.272 grad(E)=35.468 E(BOND)=2292.327 E(ANGL)=2061.361 | | E(DIHE)=2337.223 E(IMPR)=267.996 E(VDW )=250.302 E(ELEC)=-15304.962 | | E(HARM)=0.000 E(CDIH)=16.416 E(NCS )=0.000 E(NOE )=36.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.105 E(kin)=59.508 temperature=4.093 | | Etotal =95.138 grad(E)=0.375 E(BOND)=41.120 E(ANGL)=40.378 | | E(DIHE)=26.692 E(IMPR)=13.095 E(VDW )=53.598 E(ELEC)=60.600 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=6.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : -0.00458 0.02778 -0.00961 ang. mom. [amu A/ps] :-305550.68912 -51506.80785-316733.20246 kin. ener. [Kcal/mol] : 0.25793 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1174.855 E(kin)=6852.585 temperature=471.283 | | Etotal =-8027.440 grad(E)=34.487 E(BOND)=2158.546 E(ANGL)=2139.113 | | E(DIHE)=2308.264 E(IMPR)=354.976 E(VDW )=205.655 E(ELEC)=-15250.531 | | E(HARM)=0.000 E(CDIH)=13.606 E(NCS )=0.000 E(NOE )=42.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1416.861 E(kin)=6936.011 temperature=477.021 | | Etotal =-8352.872 grad(E)=34.680 E(BOND)=2157.460 E(ANGL)=2007.326 | | E(DIHE)=2288.740 E(IMPR)=321.458 E(VDW )=253.867 E(ELEC)=-15427.079 | | E(HARM)=0.000 E(CDIH)=16.642 E(NCS )=0.000 E(NOE )=28.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1313.417 E(kin)=6938.752 temperature=477.209 | | Etotal =-8252.169 grad(E)=34.774 E(BOND)=2215.133 E(ANGL)=1982.690 | | E(DIHE)=2317.347 E(IMPR)=324.216 E(VDW )=242.674 E(ELEC)=-15381.272 | | E(HARM)=0.000 E(CDIH)=14.723 E(NCS )=0.000 E(NOE )=32.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.422 E(kin)=44.745 temperature=3.077 | | Etotal =93.993 grad(E)=0.231 E(BOND)=28.958 E(ANGL)=49.467 | | E(DIHE)=10.986 E(IMPR)=10.947 E(VDW )=26.539 E(ELEC)=63.771 | | E(HARM)=0.000 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=5.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1569.235 E(kin)=6926.190 temperature=476.345 | | Etotal =-8495.425 grad(E)=34.114 E(BOND)=2136.183 E(ANGL)=1912.127 | | E(DIHE)=2300.249 E(IMPR)=313.806 E(VDW )=213.511 E(ELEC)=-15413.023 | | E(HARM)=0.000 E(CDIH)=9.328 E(NCS )=0.000 E(NOE )=32.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1548.630 E(kin)=6925.057 temperature=476.267 | | Etotal =-8473.688 grad(E)=34.478 E(BOND)=2184.941 E(ANGL)=1940.101 | | E(DIHE)=2300.966 E(IMPR)=317.295 E(VDW )=256.024 E(ELEC)=-15519.741 | | E(HARM)=0.000 E(CDIH)=12.434 E(NCS )=0.000 E(NOE )=34.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.057 E(kin)=41.858 temperature=2.879 | | Etotal =46.543 grad(E)=0.199 E(BOND)=38.629 E(ANGL)=18.898 | | E(DIHE)=8.772 E(IMPR)=7.576 E(VDW )=33.453 E(ELEC)=59.737 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=3.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1431.024 E(kin)=6931.904 temperature=476.738 | | Etotal =-8362.928 grad(E)=34.626 E(BOND)=2200.037 E(ANGL)=1961.396 | | E(DIHE)=2309.156 E(IMPR)=320.755 E(VDW )=249.349 E(ELEC)=-15450.507 | | E(HARM)=0.000 E(CDIH)=13.578 E(NCS )=0.000 E(NOE )=33.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.682 E(kin)=43.864 temperature=3.017 | | Etotal =133.297 grad(E)=0.262 E(BOND)=37.326 E(ANGL)=43.076 | | E(DIHE)=12.880 E(IMPR)=10.030 E(VDW )=30.924 E(ELEC)=92.796 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=4.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1547.864 E(kin)=6926.421 temperature=476.361 | | Etotal =-8474.284 grad(E)=34.273 E(BOND)=2204.749 E(ANGL)=1965.864 | | E(DIHE)=2301.963 E(IMPR)=301.549 E(VDW )=193.946 E(ELEC)=-15494.772 | | E(HARM)=0.000 E(CDIH)=8.611 E(NCS )=0.000 E(NOE )=43.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1543.329 E(kin)=6904.338 temperature=474.842 | | Etotal =-8447.667 grad(E)=34.524 E(BOND)=2185.744 E(ANGL)=1926.989 | | E(DIHE)=2306.412 E(IMPR)=295.110 E(VDW )=224.271 E(ELEC)=-15438.504 | | E(HARM)=0.000 E(CDIH)=12.397 E(NCS )=0.000 E(NOE )=39.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.670 E(kin)=39.090 temperature=2.688 | | Etotal =37.712 grad(E)=0.209 E(BOND)=37.254 E(ANGL)=36.970 | | E(DIHE)=7.652 E(IMPR)=12.312 E(VDW )=27.825 E(ELEC)=22.960 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=5.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1468.459 E(kin)=6922.716 temperature=476.106 | | Etotal =-8391.174 grad(E)=34.592 E(BOND)=2195.273 E(ANGL)=1949.927 | | E(DIHE)=2308.241 E(IMPR)=312.207 E(VDW )=240.990 E(ELEC)=-15446.506 | | E(HARM)=0.000 E(CDIH)=13.184 E(NCS )=0.000 E(NOE )=35.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.763 E(kin)=44.282 temperature=3.045 | | Etotal =117.963 grad(E)=0.250 E(BOND)=37.906 E(ANGL)=44.223 | | E(DIHE)=11.480 E(IMPR)=16.240 E(VDW )=32.177 E(ELEC)=77.126 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=5.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1636.146 E(kin)=6883.464 temperature=473.407 | | Etotal =-8519.609 grad(E)=34.484 E(BOND)=2235.096 E(ANGL)=1896.316 | | E(DIHE)=2324.026 E(IMPR)=307.090 E(VDW )=308.364 E(ELEC)=-15650.701 | | E(HARM)=0.000 E(CDIH)=23.586 E(NCS )=0.000 E(NOE )=36.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1613.172 E(kin)=6916.732 temperature=475.695 | | Etotal =-8529.904 grad(E)=34.435 E(BOND)=2185.754 E(ANGL)=1913.659 | | E(DIHE)=2320.645 E(IMPR)=297.822 E(VDW )=245.842 E(ELEC)=-15545.784 | | E(HARM)=0.000 E(CDIH)=13.694 E(NCS )=0.000 E(NOE )=38.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.689 E(kin)=53.734 temperature=3.696 | | Etotal =57.047 grad(E)=0.328 E(BOND)=35.832 E(ANGL)=32.632 | | E(DIHE)=10.617 E(IMPR)=7.926 E(VDW )=39.253 E(ELEC)=57.669 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=5.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1504.637 E(kin)=6921.220 temperature=476.003 | | Etotal =-8425.857 grad(E)=34.553 E(BOND)=2192.893 E(ANGL)=1940.860 | | E(DIHE)=2311.342 E(IMPR)=308.611 E(VDW )=242.203 E(ELEC)=-15471.325 | | E(HARM)=0.000 E(CDIH)=13.312 E(NCS )=0.000 E(NOE )=36.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.658 E(kin)=46.896 temperature=3.225 | | Etotal =121.896 grad(E)=0.280 E(BOND)=37.625 E(ANGL)=44.493 | | E(DIHE)=12.485 E(IMPR)=15.884 E(VDW )=34.149 E(ELEC)=84.503 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=5.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00188 0.01961 0.03827 ang. mom. [amu A/ps] :-205619.24840 109057.91321-268141.70290 kin. ener. [Kcal/mol] : 0.54012 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1820.266 E(kin)=6568.567 temperature=451.750 | | Etotal =-8388.833 grad(E)=34.004 E(BOND)=2189.304 E(ANGL)=1950.048 | | E(DIHE)=2324.026 E(IMPR)=429.926 E(VDW )=308.364 E(ELEC)=-15650.701 | | E(HARM)=0.000 E(CDIH)=23.586 E(NCS )=0.000 E(NOE )=36.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2205.134 E(kin)=6527.169 temperature=448.903 | | Etotal =-8732.303 grad(E)=33.637 E(BOND)=2102.990 E(ANGL)=1847.199 | | E(DIHE)=2308.150 E(IMPR)=346.944 E(VDW )=183.125 E(ELEC)=-15575.211 | | E(HARM)=0.000 E(CDIH)=17.544 E(NCS )=0.000 E(NOE )=36.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2055.080 E(kin)=6589.531 temperature=453.192 | | Etotal =-8644.610 grad(E)=33.805 E(BOND)=2139.711 E(ANGL)=1880.853 | | E(DIHE)=2329.351 E(IMPR)=360.298 E(VDW )=232.443 E(ELEC)=-15639.045 | | E(HARM)=0.000 E(CDIH)=15.633 E(NCS )=0.000 E(NOE )=36.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.007 E(kin)=42.969 temperature=2.955 | | Etotal =95.017 grad(E)=0.231 E(BOND)=43.467 E(ANGL)=27.163 | | E(DIHE)=12.815 E(IMPR)=19.345 E(VDW )=40.031 E(ELEC)=54.953 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=3.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2246.183 E(kin)=6620.180 temperature=455.299 | | Etotal =-8866.364 grad(E)=33.422 E(BOND)=2067.773 E(ANGL)=1793.323 | | E(DIHE)=2317.848 E(IMPR)=330.689 E(VDW )=296.067 E(ELEC)=-15711.866 | | E(HARM)=0.000 E(CDIH)=10.046 E(NCS )=0.000 E(NOE )=29.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2203.828 E(kin)=6550.306 temperature=450.494 | | Etotal =-8754.134 grad(E)=33.666 E(BOND)=2130.127 E(ANGL)=1863.812 | | E(DIHE)=2312.993 E(IMPR)=336.782 E(VDW )=273.498 E(ELEC)=-15716.221 | | E(HARM)=0.000 E(CDIH)=13.996 E(NCS )=0.000 E(NOE )=30.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.547 E(kin)=41.643 temperature=2.864 | | Etotal =49.961 grad(E)=0.173 E(BOND)=47.424 E(ANGL)=25.874 | | E(DIHE)=7.913 E(IMPR)=13.730 E(VDW )=43.168 E(ELEC)=83.096 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=5.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2129.454 E(kin)=6569.918 temperature=451.843 | | Etotal =-8699.372 grad(E)=33.736 E(BOND)=2134.919 E(ANGL)=1872.332 | | E(DIHE)=2321.172 E(IMPR)=348.540 E(VDW )=252.970 E(ELEC)=-15677.633 | | E(HARM)=0.000 E(CDIH)=14.815 E(NCS )=0.000 E(NOE )=33.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.873 E(kin)=46.636 temperature=3.207 | | Etotal =93.600 grad(E)=0.216 E(BOND)=45.740 E(ANGL)=27.861 | | E(DIHE)=13.428 E(IMPR)=20.484 E(VDW )=46.415 E(ELEC)=80.321 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=5.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2456.689 E(kin)=6472.042 temperature=445.111 | | Etotal =-8928.731 grad(E)=33.699 E(BOND)=2068.772 E(ANGL)=1848.798 | | E(DIHE)=2312.667 E(IMPR)=309.355 E(VDW )=342.298 E(ELEC)=-15849.180 | | E(HARM)=0.000 E(CDIH)=12.619 E(NCS )=0.000 E(NOE )=25.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2332.981 E(kin)=6566.807 temperature=451.629 | | Etotal =-8899.788 grad(E)=33.486 E(BOND)=2112.766 E(ANGL)=1829.784 | | E(DIHE)=2297.562 E(IMPR)=327.208 E(VDW )=351.846 E(ELEC)=-15866.216 | | E(HARM)=0.000 E(CDIH)=11.608 E(NCS )=0.000 E(NOE )=35.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.084 E(kin)=34.388 temperature=2.365 | | Etotal =80.163 grad(E)=0.176 E(BOND)=43.095 E(ANGL)=35.423 | | E(DIHE)=12.139 E(IMPR)=7.888 E(VDW )=33.245 E(ELEC)=66.051 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=4.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2197.296 E(kin)=6568.881 temperature=451.771 | | Etotal =-8766.177 grad(E)=33.652 E(BOND)=2127.534 E(ANGL)=1858.149 | | E(DIHE)=2313.302 E(IMPR)=341.429 E(VDW )=285.929 E(ELEC)=-15740.494 | | E(HARM)=0.000 E(CDIH)=13.746 E(NCS )=0.000 E(NOE )=34.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.107 E(kin)=42.968 temperature=2.955 | | Etotal =130.033 grad(E)=0.235 E(BOND)=46.075 E(ANGL)=36.579 | | E(DIHE)=17.123 E(IMPR)=20.040 E(VDW )=63.065 E(ELEC)=116.868 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=4.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2369.598 E(kin)=6542.082 temperature=449.928 | | Etotal =-8911.680 grad(E)=33.212 E(BOND)=2023.212 E(ANGL)=1892.140 | | E(DIHE)=2324.146 E(IMPR)=343.443 E(VDW )=328.721 E(ELEC)=-15872.909 | | E(HARM)=0.000 E(CDIH)=15.191 E(NCS )=0.000 E(NOE )=34.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2410.193 E(kin)=6532.600 temperature=449.276 | | Etotal =-8942.793 grad(E)=33.346 E(BOND)=2104.949 E(ANGL)=1848.708 | | E(DIHE)=2299.647 E(IMPR)=313.363 E(VDW )=363.037 E(ELEC)=-15916.548 | | E(HARM)=0.000 E(CDIH)=11.049 E(NCS )=0.000 E(NOE )=33.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.899 E(kin)=31.114 temperature=2.140 | | Etotal =33.808 grad(E)=0.215 E(BOND)=50.536 E(ANGL)=29.541 | | E(DIHE)=13.401 E(IMPR)=10.462 E(VDW )=20.667 E(ELEC)=42.166 | | E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=6.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2250.520 E(kin)=6559.811 temperature=451.148 | | Etotal =-8810.331 grad(E)=33.576 E(BOND)=2121.888 E(ANGL)=1855.789 | | E(DIHE)=2309.888 E(IMPR)=334.413 E(VDW )=305.206 E(ELEC)=-15784.507 | | E(HARM)=0.000 E(CDIH)=13.071 E(NCS )=0.000 E(NOE )=33.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.561 E(kin)=43.284 temperature=2.977 | | Etotal =137.171 grad(E)=0.266 E(BOND)=48.232 E(ANGL)=35.191 | | E(DIHE)=17.314 E(IMPR)=21.823 E(VDW )=64.842 E(ELEC)=128.451 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=5.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.07005 -0.00058 -0.05286 ang. mom. [amu A/ps] : 18836.91074 161198.26021-160308.41986 kin. ener. [Kcal/mol] : 2.24448 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2613.060 E(kin)=6144.163 temperature=422.562 | | Etotal =-8757.222 grad(E)=32.901 E(BOND)=1985.114 E(ANGL)=1947.319 | | E(DIHE)=2324.146 E(IMPR)=480.820 E(VDW )=328.721 E(ELEC)=-15872.909 | | E(HARM)=0.000 E(CDIH)=15.191 E(NCS )=0.000 E(NOE )=34.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2968.246 E(kin)=6157.748 temperature=423.496 | | Etotal =-9125.995 grad(E)=32.853 E(BOND)=2016.262 E(ANGL)=1776.566 | | E(DIHE)=2323.875 E(IMPR)=353.472 E(VDW )=303.290 E(ELEC)=-15947.224 | | E(HARM)=0.000 E(CDIH)=14.690 E(NCS )=0.000 E(NOE )=33.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2811.381 E(kin)=6224.422 temperature=428.081 | | Etotal =-9035.803 grad(E)=32.933 E(BOND)=2052.803 E(ANGL)=1820.208 | | E(DIHE)=2307.818 E(IMPR)=371.595 E(VDW )=309.951 E(ELEC)=-15942.752 | | E(HARM)=0.000 E(CDIH)=13.538 E(NCS )=0.000 E(NOE )=31.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.531 E(kin)=55.383 temperature=3.809 | | Etotal =122.932 grad(E)=0.280 E(BOND)=51.081 E(ANGL)=56.152 | | E(DIHE)=8.559 E(IMPR)=30.615 E(VDW )=29.738 E(ELEC)=48.032 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=4.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3037.579 E(kin)=6167.618 temperature=424.175 | | Etotal =-9205.198 grad(E)=32.829 E(BOND)=1998.427 E(ANGL)=1785.184 | | E(DIHE)=2323.634 E(IMPR)=362.240 E(VDW )=258.779 E(ELEC)=-15981.056 | | E(HARM)=0.000 E(CDIH)=12.199 E(NCS )=0.000 E(NOE )=35.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3036.940 E(kin)=6188.421 temperature=425.605 | | Etotal =-9225.362 grad(E)=32.633 E(BOND)=2025.934 E(ANGL)=1767.868 | | E(DIHE)=2311.613 E(IMPR)=345.177 E(VDW )=246.845 E(ELEC)=-15971.406 | | E(HARM)=0.000 E(CDIH)=13.413 E(NCS )=0.000 E(NOE )=35.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.185 E(kin)=35.284 temperature=2.427 | | Etotal =37.439 grad(E)=0.157 E(BOND)=48.208 E(ANGL)=24.314 | | E(DIHE)=13.801 E(IMPR)=12.732 E(VDW )=25.905 E(ELEC)=36.233 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=5.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2924.161 E(kin)=6206.422 temperature=426.843 | | Etotal =-9130.582 grad(E)=32.783 E(BOND)=2039.368 E(ANGL)=1794.038 | | E(DIHE)=2309.716 E(IMPR)=358.386 E(VDW )=278.398 E(ELEC)=-15957.079 | | E(HARM)=0.000 E(CDIH)=13.475 E(NCS )=0.000 E(NOE )=33.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.314 E(kin)=49.801 temperature=3.425 | | Etotal =131.302 grad(E)=0.272 E(BOND)=51.450 E(ANGL)=50.567 | | E(DIHE)=11.639 E(IMPR)=26.911 E(VDW )=42.111 E(ELEC)=44.891 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=5.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3134.422 E(kin)=6258.163 temperature=430.402 | | Etotal =-9392.585 grad(E)=32.025 E(BOND)=1946.991 E(ANGL)=1747.250 | | E(DIHE)=2313.639 E(IMPR)=339.971 E(VDW )=316.262 E(ELEC)=-16095.184 | | E(HARM)=0.000 E(CDIH)=10.282 E(NCS )=0.000 E(NOE )=28.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3110.645 E(kin)=6191.829 temperature=425.840 | | Etotal =-9302.473 grad(E)=32.537 E(BOND)=2024.742 E(ANGL)=1766.565 | | E(DIHE)=2308.825 E(IMPR)=341.356 E(VDW )=327.407 E(ELEC)=-16116.480 | | E(HARM)=0.000 E(CDIH)=11.999 E(NCS )=0.000 E(NOE )=33.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.986 E(kin)=47.453 temperature=3.264 | | Etotal =54.661 grad(E)=0.271 E(BOND)=43.869 E(ANGL)=25.533 | | E(DIHE)=10.477 E(IMPR)=10.067 E(VDW )=25.044 E(ELEC)=41.703 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=2.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2986.322 E(kin)=6201.557 temperature=426.509 | | Etotal =-9187.879 grad(E)=32.701 E(BOND)=2034.493 E(ANGL)=1784.880 | | E(DIHE)=2309.419 E(IMPR)=352.709 E(VDW )=294.734 E(ELEC)=-16010.213 | | E(HARM)=0.000 E(CDIH)=12.983 E(NCS )=0.000 E(NOE )=33.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.551 E(kin)=49.511 temperature=3.405 | | Etotal =138.041 grad(E)=0.295 E(BOND)=49.536 E(ANGL)=45.713 | | E(DIHE)=11.273 E(IMPR)=24.104 E(VDW )=43.875 E(ELEC)=87.003 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=4.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3294.324 E(kin)=6188.970 temperature=425.643 | | Etotal =-9483.294 grad(E)=32.284 E(BOND)=2015.865 E(ANGL)=1775.053 | | E(DIHE)=2284.666 E(IMPR)=327.737 E(VDW )=476.528 E(ELEC)=-16418.206 | | E(HARM)=0.000 E(CDIH)=15.286 E(NCS )=0.000 E(NOE )=39.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3224.886 E(kin)=6199.124 temperature=426.342 | | Etotal =-9424.010 grad(E)=32.397 E(BOND)=2013.362 E(ANGL)=1759.616 | | E(DIHE)=2298.332 E(IMPR)=336.256 E(VDW )=409.654 E(ELEC)=-16290.795 | | E(HARM)=0.000 E(CDIH)=13.197 E(NCS )=0.000 E(NOE )=36.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.039 E(kin)=44.790 temperature=3.080 | | Etotal =52.941 grad(E)=0.347 E(BOND)=41.742 E(ANGL)=24.571 | | E(DIHE)=10.205 E(IMPR)=6.020 E(VDW )=55.781 E(ELEC)=78.577 | | E(HARM)=0.000 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=3.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3045.963 E(kin)=6200.949 temperature=426.467 | | Etotal =-9246.912 grad(E)=32.625 E(BOND)=2029.210 E(ANGL)=1778.564 | | E(DIHE)=2306.647 E(IMPR)=348.596 E(VDW )=323.464 E(ELEC)=-16080.358 | | E(HARM)=0.000 E(CDIH)=13.037 E(NCS )=0.000 E(NOE )=33.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.698 E(kin)=48.385 temperature=3.328 | | Etotal =159.520 grad(E)=0.336 E(BOND)=48.576 E(ANGL)=42.871 | | E(DIHE)=12.016 E(IMPR)=22.262 E(VDW )=68.541 E(ELEC)=148.263 | | E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=4.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : -0.01898 0.00685 -0.00509 ang. mom. [amu A/ps] : 29723.96422 -10617.76581 84774.61477 kin. ener. [Kcal/mol] : 0.12621 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3467.057 E(kin)=5868.995 temperature=403.637 | | Etotal =-9336.052 grad(E)=32.045 E(BOND)=1979.728 E(ANGL)=1827.337 | | E(DIHE)=2284.666 E(IMPR)=458.831 E(VDW )=476.528 E(ELEC)=-16418.206 | | E(HARM)=0.000 E(CDIH)=15.286 E(NCS )=0.000 E(NOE )=39.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3858.304 E(kin)=5848.788 temperature=402.247 | | Etotal =-9707.092 grad(E)=31.315 E(BOND)=1889.905 E(ANGL)=1691.148 | | E(DIHE)=2306.016 E(IMPR)=337.862 E(VDW )=422.119 E(ELEC)=-16396.640 | | E(HARM)=0.000 E(CDIH)=13.063 E(NCS )=0.000 E(NOE )=29.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3753.979 E(kin)=5862.931 temperature=403.220 | | Etotal =-9616.909 grad(E)=31.562 E(BOND)=1955.385 E(ANGL)=1703.546 | | E(DIHE)=2298.042 E(IMPR)=365.148 E(VDW )=392.656 E(ELEC)=-16382.019 | | E(HARM)=0.000 E(CDIH)=12.446 E(NCS )=0.000 E(NOE )=37.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.403 E(kin)=53.464 temperature=3.677 | | Etotal =95.505 grad(E)=0.267 E(BOND)=37.571 E(ANGL)=43.322 | | E(DIHE)=13.401 E(IMPR)=29.317 E(VDW )=36.493 E(ELEC)=28.866 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=4.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3984.775 E(kin)=5806.472 temperature=399.337 | | Etotal =-9791.247 grad(E)=31.389 E(BOND)=1921.414 E(ANGL)=1660.221 | | E(DIHE)=2306.723 E(IMPR)=329.158 E(VDW )=429.293 E(ELEC)=-16487.382 | | E(HARM)=0.000 E(CDIH)=13.994 E(NCS )=0.000 E(NOE )=35.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3953.108 E(kin)=5831.677 temperature=401.071 | | Etotal =-9784.785 grad(E)=31.295 E(BOND)=1940.579 E(ANGL)=1652.284 | | E(DIHE)=2302.210 E(IMPR)=345.299 E(VDW )=429.867 E(ELEC)=-16500.969 | | E(HARM)=0.000 E(CDIH)=12.610 E(NCS )=0.000 E(NOE )=33.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.076 E(kin)=32.897 temperature=2.262 | | Etotal =45.150 grad(E)=0.209 E(BOND)=34.629 E(ANGL)=17.595 | | E(DIHE)=6.790 E(IMPR)=11.891 E(VDW )=16.037 E(ELEC)=33.111 | | E(HARM)=0.000 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=4.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3853.543 E(kin)=5847.304 temperature=402.145 | | Etotal =-9700.847 grad(E)=31.429 E(BOND)=1947.982 E(ANGL)=1677.915 | | E(DIHE)=2300.126 E(IMPR)=355.223 E(VDW )=411.262 E(ELEC)=-16441.494 | | E(HARM)=0.000 E(CDIH)=12.528 E(NCS )=0.000 E(NOE )=35.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.250 E(kin)=47.059 temperature=3.236 | | Etotal =112.363 grad(E)=0.275 E(BOND)=36.881 E(ANGL)=41.835 | | E(DIHE)=10.826 E(IMPR)=24.473 E(VDW )=33.773 E(ELEC)=67.098 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=5.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4202.286 E(kin)=5815.237 temperature=399.940 | | Etotal =-10017.523 grad(E)=31.229 E(BOND)=1927.802 E(ANGL)=1651.536 | | E(DIHE)=2291.185 E(IMPR)=322.742 E(VDW )=455.600 E(ELEC)=-16704.317 | | E(HARM)=0.000 E(CDIH)=9.998 E(NCS )=0.000 E(NOE )=27.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4065.833 E(kin)=5842.769 temperature=401.833 | | Etotal =-9908.603 grad(E)=31.184 E(BOND)=1933.360 E(ANGL)=1654.466 | | E(DIHE)=2298.004 E(IMPR)=342.612 E(VDW )=461.363 E(ELEC)=-16646.682 | | E(HARM)=0.000 E(CDIH)=12.829 E(NCS )=0.000 E(NOE )=35.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.178 E(kin)=38.231 temperature=2.629 | | Etotal =83.995 grad(E)=0.200 E(BOND)=36.015 E(ANGL)=20.582 | | E(DIHE)=6.633 E(IMPR)=14.746 E(VDW )=19.045 E(ELEC)=79.011 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=4.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3924.307 E(kin)=5845.792 temperature=402.041 | | Etotal =-9770.099 grad(E)=31.347 E(BOND)=1943.108 E(ANGL)=1670.099 | | E(DIHE)=2299.419 E(IMPR)=351.020 E(VDW )=427.962 E(ELEC)=-16509.890 | | E(HARM)=0.000 E(CDIH)=12.628 E(NCS )=0.000 E(NOE )=35.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.170 E(kin)=44.363 temperature=3.051 | | Etotal =142.690 grad(E)=0.278 E(BOND)=37.238 E(ANGL)=37.817 | | E(DIHE)=9.685 E(IMPR)=22.519 E(VDW )=37.936 E(ELEC)=120.160 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=4.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4162.419 E(kin)=5790.796 temperature=398.259 | | Etotal =-9953.215 grad(E)=31.083 E(BOND)=1882.184 E(ANGL)=1649.162 | | E(DIHE)=2305.355 E(IMPR)=356.397 E(VDW )=465.464 E(ELEC)=-16655.521 | | E(HARM)=0.000 E(CDIH)=9.562 E(NCS )=0.000 E(NOE )=34.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4214.541 E(kin)=5810.593 temperature=399.621 | | Etotal =-10025.135 grad(E)=30.993 E(BOND)=1917.705 E(ANGL)=1626.852 | | E(DIHE)=2305.297 E(IMPR)=327.702 E(VDW )=449.211 E(ELEC)=-16696.925 | | E(HARM)=0.000 E(CDIH)=13.466 E(NCS )=0.000 E(NOE )=31.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.368 E(kin)=39.663 temperature=2.728 | | Etotal =53.240 grad(E)=0.192 E(BOND)=34.808 E(ANGL)=25.032 | | E(DIHE)=6.122 E(IMPR)=10.255 E(VDW )=11.863 E(ELEC)=24.878 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=7.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3996.865 E(kin)=5836.993 temperature=401.436 | | Etotal =-9833.858 grad(E)=31.258 E(BOND)=1936.757 E(ANGL)=1659.287 | | E(DIHE)=2300.889 E(IMPR)=345.190 E(VDW )=433.274 E(ELEC)=-16556.649 | | E(HARM)=0.000 E(CDIH)=12.838 E(NCS )=0.000 E(NOE )=34.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=184.791 E(kin)=45.844 temperature=3.153 | | Etotal =167.853 grad(E)=0.301 E(BOND)=38.261 E(ANGL)=39.749 | | E(DIHE)=9.284 E(IMPR)=22.552 E(VDW )=34.630 E(ELEC)=132.449 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=5.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : -0.02507 0.06690 0.04566 ang. mom. [amu A/ps] : 2097.81062 79633.04212 -66770.65145 kin. ener. [Kcal/mol] : 2.09536 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4284.605 E(kin)=5509.956 temperature=378.944 | | Etotal =-9794.561 grad(E)=30.961 E(BOND)=1847.942 E(ANGL)=1699.498 | | E(DIHE)=2305.355 E(IMPR)=498.957 E(VDW )=465.464 E(ELEC)=-16655.521 | | E(HARM)=0.000 E(CDIH)=9.562 E(NCS )=0.000 E(NOE )=34.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4727.887 E(kin)=5508.064 temperature=378.814 | | Etotal =-10235.951 grad(E)=30.261 E(BOND)=1841.546 E(ANGL)=1538.695 | | E(DIHE)=2298.548 E(IMPR)=331.269 E(VDW )=429.931 E(ELEC)=-16724.259 | | E(HARM)=0.000 E(CDIH)=9.974 E(NCS )=0.000 E(NOE )=38.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4561.058 E(kin)=5507.384 temperature=378.767 | | Etotal =-10068.441 grad(E)=30.561 E(BOND)=1849.284 E(ANGL)=1608.257 | | E(DIHE)=2307.933 E(IMPR)=370.918 E(VDW )=406.152 E(ELEC)=-16658.766 | | E(HARM)=0.000 E(CDIH)=12.131 E(NCS )=0.000 E(NOE )=35.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.303 E(kin)=47.407 temperature=3.260 | | Etotal =117.065 grad(E)=0.265 E(BOND)=43.823 E(ANGL)=38.360 | | E(DIHE)=7.149 E(IMPR)=34.596 E(VDW )=43.547 E(ELEC)=30.818 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=4.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4902.040 E(kin)=5451.830 temperature=374.947 | | Etotal =-10353.870 grad(E)=30.268 E(BOND)=1807.237 E(ANGL)=1576.807 | | E(DIHE)=2301.486 E(IMPR)=325.571 E(VDW )=344.288 E(ELEC)=-16756.009 | | E(HARM)=0.000 E(CDIH)=14.189 E(NCS )=0.000 E(NOE )=32.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4831.995 E(kin)=5473.102 temperature=376.410 | | Etotal =-10305.096 grad(E)=30.201 E(BOND)=1813.879 E(ANGL)=1575.663 | | E(DIHE)=2294.942 E(IMPR)=327.418 E(VDW )=415.478 E(ELEC)=-16782.962 | | E(HARM)=0.000 E(CDIH)=12.166 E(NCS )=0.000 E(NOE )=38.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.703 E(kin)=31.076 temperature=2.137 | | Etotal =49.826 grad(E)=0.174 E(BOND)=36.255 E(ANGL)=26.609 | | E(DIHE)=4.933 E(IMPR)=10.934 E(VDW )=31.991 E(ELEC)=30.581 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=2.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4696.526 E(kin)=5490.243 temperature=377.589 | | Etotal =-10186.769 grad(E)=30.381 E(BOND)=1831.582 E(ANGL)=1591.960 | | E(DIHE)=2301.438 E(IMPR)=349.168 E(VDW )=410.815 E(ELEC)=-16720.864 | | E(HARM)=0.000 E(CDIH)=12.148 E(NCS )=0.000 E(NOE )=36.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.307 E(kin)=43.593 temperature=2.998 | | Etotal =148.643 grad(E)=0.287 E(BOND)=43.941 E(ANGL)=36.815 | | E(DIHE)=8.939 E(IMPR)=33.635 E(VDW )=38.492 E(ELEC)=69.272 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=3.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4974.630 E(kin)=5426.742 temperature=373.221 | | Etotal =-10401.372 grad(E)=30.382 E(BOND)=1829.577 E(ANGL)=1559.739 | | E(DIHE)=2295.566 E(IMPR)=316.820 E(VDW )=521.351 E(ELEC)=-16971.002 | | E(HARM)=0.000 E(CDIH)=12.464 E(NCS )=0.000 E(NOE )=34.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4909.406 E(kin)=5461.457 temperature=375.609 | | Etotal =-10370.863 grad(E)=30.080 E(BOND)=1805.542 E(ANGL)=1565.767 | | E(DIHE)=2299.011 E(IMPR)=322.416 E(VDW )=442.020 E(ELEC)=-16849.355 | | E(HARM)=0.000 E(CDIH)=12.211 E(NCS )=0.000 E(NOE )=31.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.222 E(kin)=38.037 temperature=2.616 | | Etotal =54.304 grad(E)=0.241 E(BOND)=28.533 E(ANGL)=25.693 | | E(DIHE)=7.817 E(IMPR)=10.098 E(VDW )=44.784 E(ELEC)=64.504 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=4.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4767.486 E(kin)=5480.647 temperature=376.929 | | Etotal =-10248.134 grad(E)=30.281 E(BOND)=1822.902 E(ANGL)=1583.229 | | E(DIHE)=2300.629 E(IMPR)=340.251 E(VDW )=421.217 E(ELEC)=-16763.694 | | E(HARM)=0.000 E(CDIH)=12.169 E(NCS )=0.000 E(NOE )=35.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.306 E(kin)=43.970 temperature=3.024 | | Etotal =152.460 grad(E)=0.308 E(BOND)=41.343 E(ANGL)=35.722 | | E(DIHE)=8.657 E(IMPR)=30.777 E(VDW )=43.275 E(ELEC)=90.856 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=4.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5042.420 E(kin)=5429.071 temperature=373.382 | | Etotal =-10471.492 grad(E)=29.968 E(BOND)=1786.527 E(ANGL)=1524.748 | | E(DIHE)=2281.923 E(IMPR)=326.778 E(VDW )=519.847 E(ELEC)=-16956.319 | | E(HARM)=0.000 E(CDIH)=17.818 E(NCS )=0.000 E(NOE )=27.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4998.238 E(kin)=5460.433 temperature=375.538 | | Etotal =-10458.671 grad(E)=29.942 E(BOND)=1804.234 E(ANGL)=1534.416 | | E(DIHE)=2282.687 E(IMPR)=316.611 E(VDW )=518.164 E(ELEC)=-16958.071 | | E(HARM)=0.000 E(CDIH)=12.022 E(NCS )=0.000 E(NOE )=31.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.911 E(kin)=39.190 temperature=2.695 | | Etotal =43.861 grad(E)=0.258 E(BOND)=29.336 E(ANGL)=34.575 | | E(DIHE)=8.958 E(IMPR)=6.434 E(VDW )=17.502 E(ELEC)=31.692 | | E(HARM)=0.000 E(CDIH)=2.994 E(NCS )=0.000 E(NOE )=4.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4825.174 E(kin)=5475.594 temperature=376.581 | | Etotal =-10300.768 grad(E)=30.196 E(BOND)=1818.235 E(ANGL)=1571.026 | | E(DIHE)=2296.143 E(IMPR)=334.341 E(VDW )=445.453 E(ELEC)=-16812.288 | | E(HARM)=0.000 E(CDIH)=12.132 E(NCS )=0.000 E(NOE )=34.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.201 E(kin)=43.710 temperature=3.006 | | Etotal =161.942 grad(E)=0.331 E(BOND)=39.528 E(ANGL)=41.263 | | E(DIHE)=11.689 E(IMPR)=28.732 E(VDW )=56.951 E(ELEC)=116.303 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=5.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.02136 -0.02127 -0.02164 ang. mom. [amu A/ps] :-116960.73913-139606.35607 -19849.27855 kin. ener. [Kcal/mol] : 0.40130 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5180.078 E(kin)=5146.206 temperature=353.928 | | Etotal =-10326.284 grad(E)=29.935 E(BOND)=1753.619 E(ANGL)=1572.151 | | E(DIHE)=2281.923 E(IMPR)=457.490 E(VDW )=519.847 E(ELEC)=-16956.319 | | E(HARM)=0.000 E(CDIH)=17.818 E(NCS )=0.000 E(NOE )=27.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5695.071 E(kin)=5077.904 temperature=349.230 | | Etotal =-10772.975 grad(E)=29.551 E(BOND)=1808.675 E(ANGL)=1441.290 | | E(DIHE)=2298.610 E(IMPR)=318.534 E(VDW )=449.076 E(ELEC)=-17127.077 | | E(HARM)=0.000 E(CDIH)=12.561 E(NCS )=0.000 E(NOE )=25.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5513.736 E(kin)=5152.087 temperature=354.332 | | Etotal =-10665.822 grad(E)=29.467 E(BOND)=1772.458 E(ANGL)=1465.905 | | E(DIHE)=2300.186 E(IMPR)=343.257 E(VDW )=450.068 E(ELEC)=-17038.765 | | E(HARM)=0.000 E(CDIH)=10.834 E(NCS )=0.000 E(NOE )=30.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.861 E(kin)=55.033 temperature=3.785 | | Etotal =136.183 grad(E)=0.363 E(BOND)=40.760 E(ANGL)=45.460 | | E(DIHE)=5.979 E(IMPR)=32.412 E(VDW )=15.884 E(ELEC)=55.398 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=4.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5813.345 E(kin)=5181.528 temperature=356.357 | | Etotal =-10994.872 grad(E)=28.777 E(BOND)=1751.639 E(ANGL)=1391.393 | | E(DIHE)=2275.161 E(IMPR)=313.144 E(VDW )=612.173 E(ELEC)=-17374.121 | | E(HARM)=0.000 E(CDIH)=6.869 E(NCS )=0.000 E(NOE )=28.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5760.551 E(kin)=5104.294 temperature=351.045 | | Etotal =-10864.845 grad(E)=29.131 E(BOND)=1744.295 E(ANGL)=1453.299 | | E(DIHE)=2285.976 E(IMPR)=312.395 E(VDW )=545.129 E(ELEC)=-17249.693 | | E(HARM)=0.000 E(CDIH)=11.233 E(NCS )=0.000 E(NOE )=32.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.541 E(kin)=34.374 temperature=2.364 | | Etotal =44.273 grad(E)=0.180 E(BOND)=32.118 E(ANGL)=20.737 | | E(DIHE)=5.750 E(IMPR)=10.670 E(VDW )=54.345 E(ELEC)=79.799 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=6.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5637.143 E(kin)=5128.190 temperature=352.689 | | Etotal =-10765.333 grad(E)=29.299 E(BOND)=1758.377 E(ANGL)=1459.602 | | E(DIHE)=2293.081 E(IMPR)=327.826 E(VDW )=497.598 E(ELEC)=-17144.229 | | E(HARM)=0.000 E(CDIH)=11.034 E(NCS )=0.000 E(NOE )=31.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.216 E(kin)=51.731 temperature=3.558 | | Etotal =141.970 grad(E)=0.332 E(BOND)=39.303 E(ANGL)=35.889 | | E(DIHE)=9.213 E(IMPR)=28.641 E(VDW )=62.145 E(ELEC)=125.861 | | E(HARM)=0.000 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=5.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5828.368 E(kin)=5041.423 temperature=346.721 | | Etotal =-10869.791 grad(E)=29.290 E(BOND)=1818.989 E(ANGL)=1445.720 | | E(DIHE)=2289.354 E(IMPR)=288.648 E(VDW )=510.178 E(ELEC)=-17281.426 | | E(HARM)=0.000 E(CDIH)=17.670 E(NCS )=0.000 E(NOE )=41.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5806.990 E(kin)=5088.714 temperature=349.974 | | Etotal =-10895.704 grad(E)=29.067 E(BOND)=1741.972 E(ANGL)=1431.174 | | E(DIHE)=2289.942 E(IMPR)=319.593 E(VDW )=620.494 E(ELEC)=-17345.241 | | E(HARM)=0.000 E(CDIH)=14.186 E(NCS )=0.000 E(NOE )=32.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.043 E(kin)=38.775 temperature=2.667 | | Etotal =44.711 grad(E)=0.200 E(BOND)=36.149 E(ANGL)=24.412 | | E(DIHE)=5.919 E(IMPR)=14.067 E(VDW )=58.744 E(ELEC)=61.026 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=3.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5693.759 E(kin)=5115.031 temperature=351.784 | | Etotal =-10808.790 grad(E)=29.221 E(BOND)=1752.908 E(ANGL)=1450.126 | | E(DIHE)=2292.035 E(IMPR)=325.081 E(VDW )=538.564 E(ELEC)=-17211.233 | | E(HARM)=0.000 E(CDIH)=12.084 E(NCS )=0.000 E(NOE )=31.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.506 E(kin)=51.299 temperature=3.528 | | Etotal =133.717 grad(E)=0.314 E(BOND)=39.054 E(ANGL)=35.170 | | E(DIHE)=8.394 E(IMPR)=25.058 E(VDW )=84.150 E(ELEC)=144.157 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=5.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5824.278 E(kin)=5129.780 temperature=352.798 | | Etotal =-10954.058 grad(E)=28.718 E(BOND)=1759.975 E(ANGL)=1394.765 | | E(DIHE)=2271.948 E(IMPR)=342.887 E(VDW )=571.460 E(ELEC)=-17334.686 | | E(HARM)=0.000 E(CDIH)=10.455 E(NCS )=0.000 E(NOE )=29.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5813.728 E(kin)=5089.790 temperature=350.048 | | Etotal =-10903.519 grad(E)=29.074 E(BOND)=1745.688 E(ANGL)=1433.301 | | E(DIHE)=2282.478 E(IMPR)=315.634 E(VDW )=562.931 E(ELEC)=-17296.717 | | E(HARM)=0.000 E(CDIH)=16.383 E(NCS )=0.000 E(NOE )=36.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.347 E(kin)=34.114 temperature=2.346 | | Etotal =39.959 grad(E)=0.206 E(BOND)=33.663 E(ANGL)=37.296 | | E(DIHE)=8.675 E(IMPR)=14.164 E(VDW )=46.286 E(ELEC)=45.012 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=4.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5723.751 E(kin)=5108.721 temperature=351.350 | | Etotal =-10832.472 grad(E)=29.185 E(BOND)=1751.103 E(ANGL)=1445.920 | | E(DIHE)=2289.645 E(IMPR)=322.720 E(VDW )=544.656 E(ELEC)=-17232.604 | | E(HARM)=0.000 E(CDIH)=13.159 E(NCS )=0.000 E(NOE )=32.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.891 E(kin)=48.827 temperature=3.358 | | Etotal =124.467 grad(E)=0.298 E(BOND)=37.908 E(ANGL)=36.449 | | E(DIHE)=9.422 E(IMPR)=23.191 E(VDW )=77.187 E(ELEC)=132.146 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=5.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : -0.00758 -0.01659 -0.03630 ang. mom. [amu A/ps] :-158238.58174 299007.15605 66804.42641 kin. ener. [Kcal/mol] : 0.48105 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6065.954 E(kin)=4737.247 temperature=325.802 | | Etotal =-10803.202 grad(E)=28.799 E(BOND)=1727.873 E(ANGL)=1440.569 | | E(DIHE)=2271.948 E(IMPR)=480.042 E(VDW )=571.460 E(ELEC)=-17334.686 | | E(HARM)=0.000 E(CDIH)=10.455 E(NCS )=0.000 E(NOE )=29.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6510.514 E(kin)=4748.299 temperature=326.562 | | Etotal =-11258.812 grad(E)=28.209 E(BOND)=1652.347 E(ANGL)=1359.889 | | E(DIHE)=2296.174 E(IMPR)=298.407 E(VDW )=528.235 E(ELEC)=-17429.754 | | E(HARM)=0.000 E(CDIH)=12.868 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6323.378 E(kin)=4781.239 temperature=328.827 | | Etotal =-11104.617 grad(E)=28.277 E(BOND)=1683.008 E(ANGL)=1358.579 | | E(DIHE)=2284.862 E(IMPR)=338.090 E(VDW )=529.551 E(ELEC)=-17347.589 | | E(HARM)=0.000 E(CDIH)=14.041 E(NCS )=0.000 E(NOE )=34.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.593 E(kin)=39.485 temperature=2.716 | | Etotal =119.343 grad(E)=0.361 E(BOND)=29.872 E(ANGL)=32.607 | | E(DIHE)=7.176 E(IMPR)=31.314 E(VDW )=22.682 E(ELEC)=58.744 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=4.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6625.091 E(kin)=4729.450 temperature=325.265 | | Etotal =-11354.541 grad(E)=28.047 E(BOND)=1658.307 E(ANGL)=1344.969 | | E(DIHE)=2278.670 E(IMPR)=292.544 E(VDW )=631.009 E(ELEC)=-17595.751 | | E(HARM)=0.000 E(CDIH)=10.673 E(NCS )=0.000 E(NOE )=25.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6567.903 E(kin)=4739.023 temperature=325.924 | | Etotal =-11306.926 grad(E)=27.957 E(BOND)=1663.390 E(ANGL)=1340.057 | | E(DIHE)=2280.453 E(IMPR)=300.903 E(VDW )=637.468 E(ELEC)=-17576.817 | | E(HARM)=0.000 E(CDIH)=15.279 E(NCS )=0.000 E(NOE )=32.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.380 E(kin)=33.218 temperature=2.285 | | Etotal =60.250 grad(E)=0.333 E(BOND)=29.590 E(ANGL)=25.558 | | E(DIHE)=7.219 E(IMPR)=13.934 E(VDW )=32.817 E(ELEC)=73.279 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=5.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6445.640 E(kin)=4760.131 temperature=327.376 | | Etotal =-11205.771 grad(E)=28.117 E(BOND)=1673.199 E(ANGL)=1349.318 | | E(DIHE)=2282.657 E(IMPR)=319.496 E(VDW )=583.510 E(ELEC)=-17462.203 | | E(HARM)=0.000 E(CDIH)=14.660 E(NCS )=0.000 E(NOE )=33.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.575 E(kin)=42.153 temperature=2.899 | | Etotal =138.450 grad(E)=0.382 E(BOND)=31.308 E(ANGL)=30.724 | | E(DIHE)=7.527 E(IMPR)=30.546 E(VDW )=60.887 E(ELEC)=132.464 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=5.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6716.056 E(kin)=4745.558 temperature=326.373 | | Etotal =-11461.615 grad(E)=27.586 E(BOND)=1616.229 E(ANGL)=1308.953 | | E(DIHE)=2292.909 E(IMPR)=316.864 E(VDW )=637.627 E(ELEC)=-17678.300 | | E(HARM)=0.000 E(CDIH)=10.087 E(NCS )=0.000 E(NOE )=34.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6671.041 E(kin)=4736.677 temperature=325.763 | | Etotal =-11407.718 grad(E)=27.774 E(BOND)=1640.999 E(ANGL)=1323.899 | | E(DIHE)=2291.507 E(IMPR)=295.600 E(VDW )=604.612 E(ELEC)=-17609.399 | | E(HARM)=0.000 E(CDIH)=13.500 E(NCS )=0.000 E(NOE )=31.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.363 E(kin)=23.610 temperature=1.624 | | Etotal =40.678 grad(E)=0.233 E(BOND)=19.624 E(ANGL)=32.409 | | E(DIHE)=7.356 E(IMPR)=13.418 E(VDW )=25.114 E(ELEC)=31.582 | | E(HARM)=0.000 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=4.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6520.774 E(kin)=4752.313 temperature=326.838 | | Etotal =-11273.087 grad(E)=28.002 E(BOND)=1662.466 E(ANGL)=1340.845 | | E(DIHE)=2285.607 E(IMPR)=311.531 E(VDW )=590.544 E(ELEC)=-17511.268 | | E(HARM)=0.000 E(CDIH)=14.273 E(NCS )=0.000 E(NOE )=32.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.281 E(kin)=38.634 temperature=2.657 | | Etotal =149.644 grad(E)=0.376 E(BOND)=31.816 E(ANGL)=33.511 | | E(DIHE)=8.556 E(IMPR)=28.442 E(VDW )=52.732 E(ELEC)=129.789 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=4.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6704.902 E(kin)=4779.573 temperature=328.713 | | Etotal =-11484.474 grad(E)=27.507 E(BOND)=1640.935 E(ANGL)=1322.388 | | E(DIHE)=2274.447 E(IMPR)=287.685 E(VDW )=595.743 E(ELEC)=-17652.722 | | E(HARM)=0.000 E(CDIH)=9.903 E(NCS )=0.000 E(NOE )=37.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6686.015 E(kin)=4724.786 temperature=324.945 | | Etotal =-11410.801 grad(E)=27.765 E(BOND)=1646.790 E(ANGL)=1319.921 | | E(DIHE)=2301.065 E(IMPR)=304.426 E(VDW )=624.538 E(ELEC)=-17654.486 | | E(HARM)=0.000 E(CDIH)=10.886 E(NCS )=0.000 E(NOE )=36.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.862 E(kin)=34.841 temperature=2.396 | | Etotal =41.392 grad(E)=0.154 E(BOND)=31.731 E(ANGL)=24.115 | | E(DIHE)=12.281 E(IMPR)=13.165 E(VDW )=17.168 E(ELEC)=33.221 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=3.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6562.084 E(kin)=4745.431 temperature=326.365 | | Etotal =-11307.516 grad(E)=27.943 E(BOND)=1658.547 E(ANGL)=1335.614 | | E(DIHE)=2289.472 E(IMPR)=309.755 E(VDW )=599.042 E(ELEC)=-17547.073 | | E(HARM)=0.000 E(CDIH)=13.426 E(NCS )=0.000 E(NOE )=33.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.219 E(kin)=39.560 temperature=2.721 | | Etotal =144.150 grad(E)=0.350 E(BOND)=32.511 E(ANGL)=32.707 | | E(DIHE)=11.722 E(IMPR)=25.681 E(VDW )=48.743 E(ELEC)=129.443 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=4.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00332 0.00298 -0.00975 ang. mom. [amu A/ps] : 232211.08666-166435.50814 -70617.09585 kin. ener. [Kcal/mol] : 0.03348 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6968.745 E(kin)=4386.886 temperature=301.706 | | Etotal =-11355.631 grad(E)=27.743 E(BOND)=1612.557 E(ANGL)=1367.211 | | E(DIHE)=2274.447 E(IMPR)=400.083 E(VDW )=595.743 E(ELEC)=-17652.722 | | E(HARM)=0.000 E(CDIH)=9.903 E(NCS )=0.000 E(NOE )=37.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7388.511 E(kin)=4361.659 temperature=299.971 | | Etotal =-11750.169 grad(E)=27.043 E(BOND)=1576.129 E(ANGL)=1223.030 | | E(DIHE)=2301.510 E(IMPR)=267.279 E(VDW )=606.906 E(ELEC)=-17774.184 | | E(HARM)=0.000 E(CDIH)=9.462 E(NCS )=0.000 E(NOE )=39.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7202.421 E(kin)=4413.172 temperature=303.514 | | Etotal =-11615.593 grad(E)=27.106 E(BOND)=1572.931 E(ANGL)=1253.621 | | E(DIHE)=2304.471 E(IMPR)=308.308 E(VDW )=587.568 E(ELEC)=-17692.114 | | E(HARM)=0.000 E(CDIH)=12.615 E(NCS )=0.000 E(NOE )=37.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.148 E(kin)=36.550 temperature=2.514 | | Etotal =94.041 grad(E)=0.213 E(BOND)=23.933 E(ANGL)=39.188 | | E(DIHE)=14.173 E(IMPR)=25.552 E(VDW )=13.970 E(ELEC)=34.663 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=2.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7448.963 E(kin)=4381.122 temperature=301.309 | | Etotal =-11830.085 grad(E)=26.981 E(BOND)=1540.392 E(ANGL)=1229.653 | | E(DIHE)=2302.085 E(IMPR)=279.760 E(VDW )=642.481 E(ELEC)=-17867.824 | | E(HARM)=0.000 E(CDIH)=10.155 E(NCS )=0.000 E(NOE )=33.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7411.570 E(kin)=4369.898 temperature=300.537 | | Etotal =-11781.468 grad(E)=26.829 E(BOND)=1557.947 E(ANGL)=1234.012 | | E(DIHE)=2299.887 E(IMPR)=278.889 E(VDW )=617.954 E(ELEC)=-17816.436 | | E(HARM)=0.000 E(CDIH)=12.109 E(NCS )=0.000 E(NOE )=34.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.574 E(kin)=19.334 temperature=1.330 | | Etotal =26.584 grad(E)=0.151 E(BOND)=27.732 E(ANGL)=22.612 | | E(DIHE)=5.133 E(IMPR)=10.359 E(VDW )=12.812 E(ELEC)=31.635 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=2.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7306.996 E(kin)=4391.535 temperature=302.026 | | Etotal =-11698.531 grad(E)=26.968 E(BOND)=1565.439 E(ANGL)=1243.816 | | E(DIHE)=2302.179 E(IMPR)=293.598 E(VDW )=602.761 E(ELEC)=-17754.275 | | E(HARM)=0.000 E(CDIH)=12.362 E(NCS )=0.000 E(NOE )=35.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.456 E(kin)=36.373 temperature=2.502 | | Etotal =107.953 grad(E)=0.231 E(BOND)=26.964 E(ANGL)=33.461 | | E(DIHE)=10.903 E(IMPR)=24.423 E(VDW )=20.260 E(ELEC)=70.464 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=2.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7542.244 E(kin)=4399.428 temperature=302.568 | | Etotal =-11941.672 grad(E)=26.601 E(BOND)=1549.924 E(ANGL)=1189.953 | | E(DIHE)=2289.456 E(IMPR)=295.979 E(VDW )=755.203 E(ELEC)=-18071.289 | | E(HARM)=0.000 E(CDIH)=14.107 E(NCS )=0.000 E(NOE )=34.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7471.539 E(kin)=4373.834 temperature=300.808 | | Etotal =-11845.374 grad(E)=26.717 E(BOND)=1557.924 E(ANGL)=1231.636 | | E(DIHE)=2294.426 E(IMPR)=279.172 E(VDW )=709.089 E(ELEC)=-17962.598 | | E(HARM)=0.000 E(CDIH)=11.475 E(NCS )=0.000 E(NOE )=33.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.467 E(kin)=30.345 temperature=2.087 | | Etotal =49.189 grad(E)=0.160 E(BOND)=26.483 E(ANGL)=19.192 | | E(DIHE)=5.877 E(IMPR)=14.428 E(VDW )=36.289 E(ELEC)=64.960 | | E(HARM)=0.000 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=2.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7361.844 E(kin)=4385.635 temperature=301.620 | | Etotal =-11747.478 grad(E)=26.884 E(BOND)=1562.934 E(ANGL)=1239.756 | | E(DIHE)=2299.595 E(IMPR)=288.790 E(VDW )=638.204 E(ELEC)=-17823.716 | | E(HARM)=0.000 E(CDIH)=12.066 E(NCS )=0.000 E(NOE )=34.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.981 E(kin)=35.476 temperature=2.440 | | Etotal =115.618 grad(E)=0.241 E(BOND)=27.038 E(ANGL)=30.036 | | E(DIHE)=10.204 E(IMPR)=22.656 E(VDW )=56.789 E(ELEC)=119.837 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=2.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7542.536 E(kin)=4434.321 temperature=304.968 | | Etotal =-11976.856 grad(E)=26.360 E(BOND)=1539.793 E(ANGL)=1208.864 | | E(DIHE)=2257.915 E(IMPR)=264.498 E(VDW )=690.278 E(ELEC)=-17988.105 | | E(HARM)=0.000 E(CDIH)=14.143 E(NCS )=0.000 E(NOE )=35.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7524.188 E(kin)=4361.983 temperature=299.993 | | Etotal =-11886.171 grad(E)=26.669 E(BOND)=1547.698 E(ANGL)=1228.493 | | E(DIHE)=2276.361 E(IMPR)=301.454 E(VDW )=701.936 E(ELEC)=-17988.726 | | E(HARM)=0.000 E(CDIH)=10.820 E(NCS )=0.000 E(NOE )=35.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.986 E(kin)=33.552 temperature=2.308 | | Etotal =36.997 grad(E)=0.184 E(BOND)=23.655 E(ANGL)=21.436 | | E(DIHE)=12.431 E(IMPR)=16.414 E(VDW )=16.432 E(ELEC)=38.742 | | E(HARM)=0.000 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=4.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7402.430 E(kin)=4379.722 temperature=301.213 | | Etotal =-11782.151 grad(E)=26.830 E(BOND)=1559.125 E(ANGL)=1236.941 | | E(DIHE)=2293.786 E(IMPR)=291.956 E(VDW )=654.137 E(ELEC)=-17864.969 | | E(HARM)=0.000 E(CDIH)=11.755 E(NCS )=0.000 E(NOE )=35.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.902 E(kin)=36.473 temperature=2.508 | | Etotal =118.214 grad(E)=0.246 E(BOND)=27.050 E(ANGL)=28.553 | | E(DIHE)=14.762 E(IMPR)=21.964 E(VDW )=56.990 E(ELEC)=127.480 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=3.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.03593 0.02653 0.05116 ang. mom. [amu A/ps] : 53905.65823 68.42466-203239.07829 kin. ener. [Kcal/mol] : 1.34433 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7929.419 E(kin)=3942.597 temperature=271.150 | | Etotal =-11872.016 grad(E)=26.703 E(BOND)=1514.626 E(ANGL)=1250.423 | | E(DIHE)=2257.915 E(IMPR)=352.946 E(VDW )=690.278 E(ELEC)=-17988.105 | | E(HARM)=0.000 E(CDIH)=14.143 E(NCS )=0.000 E(NOE )=35.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8243.506 E(kin)=3969.781 temperature=273.020 | | Etotal =-12213.287 grad(E)=26.302 E(BOND)=1485.005 E(ANGL)=1160.019 | | E(DIHE)=2309.114 E(IMPR)=272.248 E(VDW )=683.491 E(ELEC)=-18160.085 | | E(HARM)=0.000 E(CDIH)=8.512 E(NCS )=0.000 E(NOE )=28.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8097.520 E(kin)=4037.887 temperature=277.704 | | Etotal =-12135.408 grad(E)=26.234 E(BOND)=1500.658 E(ANGL)=1186.434 | | E(DIHE)=2278.702 E(IMPR)=286.526 E(VDW )=673.046 E(ELEC)=-18107.205 | | E(HARM)=0.000 E(CDIH)=11.674 E(NCS )=0.000 E(NOE )=34.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.850 E(kin)=32.780 temperature=2.254 | | Etotal =105.177 grad(E)=0.324 E(BOND)=26.011 E(ANGL)=41.306 | | E(DIHE)=15.959 E(IMPR)=21.384 E(VDW )=9.246 E(ELEC)=66.745 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=2.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8270.091 E(kin)=3986.677 temperature=274.182 | | Etotal =-12256.768 grad(E)=26.087 E(BOND)=1451.180 E(ANGL)=1200.836 | | E(DIHE)=2295.079 E(IMPR)=261.430 E(VDW )=791.159 E(ELEC)=-18303.799 | | E(HARM)=0.000 E(CDIH)=11.102 E(NCS )=0.000 E(NOE )=36.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8256.946 E(kin)=4002.112 temperature=275.243 | | Etotal =-12259.058 grad(E)=25.958 E(BOND)=1488.931 E(ANGL)=1166.766 | | E(DIHE)=2289.183 E(IMPR)=269.581 E(VDW )=718.914 E(ELEC)=-18235.700 | | E(HARM)=0.000 E(CDIH)=10.071 E(NCS )=0.000 E(NOE )=33.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.003 E(kin)=22.904 temperature=1.575 | | Etotal =28.451 grad(E)=0.229 E(BOND)=21.264 E(ANGL)=22.574 | | E(DIHE)=6.455 E(IMPR)=12.727 E(VDW )=34.679 E(ELEC)=50.092 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=3.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8177.233 E(kin)=4020.000 temperature=276.473 | | Etotal =-12197.233 grad(E)=26.096 E(BOND)=1494.794 E(ANGL)=1176.600 | | E(DIHE)=2283.943 E(IMPR)=278.053 E(VDW )=695.980 E(ELEC)=-18171.453 | | E(HARM)=0.000 E(CDIH)=10.872 E(NCS )=0.000 E(NOE )=33.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.536 E(kin)=33.459 temperature=2.301 | | Etotal =98.784 grad(E)=0.313 E(BOND)=24.469 E(ANGL)=34.707 | | E(DIHE)=13.253 E(IMPR)=19.530 E(VDW )=34.206 E(ELEC)=87.234 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=3.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8351.510 E(kin)=3976.802 temperature=273.502 | | Etotal =-12328.311 grad(E)=26.021 E(BOND)=1461.547 E(ANGL)=1183.692 | | E(DIHE)=2299.620 E(IMPR)=259.270 E(VDW )=809.460 E(ELEC)=-18387.803 | | E(HARM)=0.000 E(CDIH)=12.558 E(NCS )=0.000 E(NOE )=33.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8338.712 E(kin)=4008.797 temperature=275.703 | | Etotal =-12347.509 grad(E)=25.817 E(BOND)=1487.915 E(ANGL)=1164.538 | | E(DIHE)=2294.560 E(IMPR)=261.461 E(VDW )=811.604 E(ELEC)=-18414.028 | | E(HARM)=0.000 E(CDIH)=12.159 E(NCS )=0.000 E(NOE )=34.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.132 E(kin)=24.892 temperature=1.712 | | Etotal =37.994 grad(E)=0.182 E(BOND)=24.659 E(ANGL)=19.102 | | E(DIHE)=6.764 E(IMPR)=13.422 E(VDW )=16.299 E(ELEC)=50.736 | | E(HARM)=0.000 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=2.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8231.060 E(kin)=4016.266 temperature=276.217 | | Etotal =-12247.325 grad(E)=26.003 E(BOND)=1492.501 E(ANGL)=1172.579 | | E(DIHE)=2287.482 E(IMPR)=272.523 E(VDW )=734.521 E(ELEC)=-18252.311 | | E(HARM)=0.000 E(CDIH)=11.301 E(NCS )=0.000 E(NOE )=34.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.824 E(kin)=31.317 temperature=2.154 | | Etotal =109.568 grad(E)=0.306 E(BOND)=24.746 E(ANGL)=30.936 | | E(DIHE)=12.546 E(IMPR)=19.378 E(VDW )=61.963 E(ELEC)=137.867 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=3.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8484.237 E(kin)=4001.857 temperature=275.226 | | Etotal =-12486.095 grad(E)=25.538 E(BOND)=1465.538 E(ANGL)=1127.837 | | E(DIHE)=2291.754 E(IMPR)=280.122 E(VDW )=750.267 E(ELEC)=-18462.102 | | E(HARM)=0.000 E(CDIH)=10.429 E(NCS )=0.000 E(NOE )=50.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8429.011 E(kin)=4015.041 temperature=276.132 | | Etotal =-12444.052 grad(E)=25.639 E(BOND)=1478.268 E(ANGL)=1144.264 | | E(DIHE)=2289.995 E(IMPR)=270.081 E(VDW )=761.343 E(ELEC)=-18430.933 | | E(HARM)=0.000 E(CDIH)=10.819 E(NCS )=0.000 E(NOE )=32.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.976 E(kin)=27.269 temperature=1.875 | | Etotal =52.498 grad(E)=0.247 E(BOND)=23.975 E(ANGL)=20.604 | | E(DIHE)=8.266 E(IMPR)=11.232 E(VDW )=18.536 E(ELEC)=31.195 | | E(HARM)=0.000 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=5.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8280.547 E(kin)=4015.959 temperature=276.196 | | Etotal =-12296.507 grad(E)=25.912 E(BOND)=1488.943 E(ANGL)=1165.501 | | E(DIHE)=2288.110 E(IMPR)=271.912 E(VDW )=741.227 E(ELEC)=-18296.967 | | E(HARM)=0.000 E(CDIH)=11.181 E(NCS )=0.000 E(NOE )=33.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.552 E(kin)=30.361 temperature=2.088 | | Etotal =130.189 grad(E)=0.332 E(BOND)=25.317 E(ANGL)=31.213 | | E(DIHE)=11.675 E(IMPR)=17.728 E(VDW )=55.681 E(ELEC)=143.113 | | E(HARM)=0.000 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=3.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : -0.01350 -0.01916 0.03004 ang. mom. [amu A/ps] : 100575.36168-211463.61437 -45618.79451 kin. ener. [Kcal/mol] : 0.42312 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8785.096 E(kin)=3600.207 temperature=247.602 | | Etotal =-12385.303 grad(E)=26.108 E(BOND)=1439.895 E(ANGL)=1165.592 | | E(DIHE)=2291.754 E(IMPR)=368.802 E(VDW )=750.267 E(ELEC)=-18462.102 | | E(HARM)=0.000 E(CDIH)=10.429 E(NCS )=0.000 E(NOE )=50.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9140.560 E(kin)=3684.513 temperature=253.400 | | Etotal =-12825.073 grad(E)=25.196 E(BOND)=1397.104 E(ANGL)=1059.724 | | E(DIHE)=2298.884 E(IMPR)=249.714 E(VDW )=835.519 E(ELEC)=-18712.693 | | E(HARM)=0.000 E(CDIH)=10.934 E(NCS )=0.000 E(NOE )=35.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8999.594 E(kin)=3680.428 temperature=253.120 | | Etotal =-12680.022 grad(E)=25.286 E(BOND)=1420.005 E(ANGL)=1083.783 | | E(DIHE)=2296.390 E(IMPR)=280.328 E(VDW )=754.817 E(ELEC)=-18560.071 | | E(HARM)=0.000 E(CDIH)=11.772 E(NCS )=0.000 E(NOE )=32.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.898 E(kin)=33.239 temperature=2.286 | | Etotal =98.990 grad(E)=0.244 E(BOND)=20.642 E(ANGL)=24.675 | | E(DIHE)=5.698 E(IMPR)=19.061 E(VDW )=42.196 E(ELEC)=87.197 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=4.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9222.030 E(kin)=3635.492 temperature=250.029 | | Etotal =-12857.522 grad(E)=24.907 E(BOND)=1398.135 E(ANGL)=1078.057 | | E(DIHE)=2278.311 E(IMPR)=262.605 E(VDW )=902.463 E(ELEC)=-18826.275 | | E(HARM)=0.000 E(CDIH)=15.863 E(NCS )=0.000 E(NOE )=33.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9219.560 E(kin)=3643.444 temperature=250.576 | | Etotal =-12863.003 grad(E)=24.885 E(BOND)=1407.982 E(ANGL)=1060.486 | | E(DIHE)=2287.297 E(IMPR)=261.842 E(VDW )=860.625 E(ELEC)=-18785.688 | | E(HARM)=0.000 E(CDIH)=13.107 E(NCS )=0.000 E(NOE )=31.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.477 E(kin)=25.876 temperature=1.780 | | Etotal =27.625 grad(E)=0.194 E(BOND)=19.664 E(ANGL)=15.188 | | E(DIHE)=9.235 E(IMPR)=10.882 E(VDW )=33.534 E(ELEC)=39.120 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=3.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9109.577 E(kin)=3661.936 temperature=251.848 | | Etotal =-12771.513 grad(E)=25.085 E(BOND)=1413.993 E(ANGL)=1072.134 | | E(DIHE)=2291.843 E(IMPR)=271.085 E(VDW )=807.721 E(ELEC)=-18672.879 | | E(HARM)=0.000 E(CDIH)=12.439 E(NCS )=0.000 E(NOE )=32.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.466 E(kin)=35.059 temperature=2.411 | | Etotal =116.840 grad(E)=0.298 E(BOND)=21.036 E(ANGL)=23.568 | | E(DIHE)=8.919 E(IMPR)=18.064 E(VDW )=65.202 E(ELEC)=131.501 | | E(HARM)=0.000 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=3.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9316.622 E(kin)=3618.086 temperature=248.832 | | Etotal =-12934.708 grad(E)=24.616 E(BOND)=1369.045 E(ANGL)=1019.485 | | E(DIHE)=2285.730 E(IMPR)=254.717 E(VDW )=910.974 E(ELEC)=-18816.082 | | E(HARM)=0.000 E(CDIH)=11.907 E(NCS )=0.000 E(NOE )=29.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9273.401 E(kin)=3646.191 temperature=250.765 | | Etotal =-12919.592 grad(E)=24.765 E(BOND)=1400.079 E(ANGL)=1050.735 | | E(DIHE)=2283.756 E(IMPR)=252.741 E(VDW )=884.195 E(ELEC)=-18835.014 | | E(HARM)=0.000 E(CDIH)=12.049 E(NCS )=0.000 E(NOE )=31.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.131 E(kin)=20.931 temperature=1.440 | | Etotal =30.531 grad(E)=0.187 E(BOND)=20.579 E(ANGL)=20.879 | | E(DIHE)=3.425 E(IMPR)=8.795 E(VDW )=16.652 E(ELEC)=26.212 | | E(HARM)=0.000 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=1.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9164.185 E(kin)=3656.688 temperature=251.487 | | Etotal =-12820.872 grad(E)=24.979 E(BOND)=1409.355 E(ANGL)=1065.001 | | E(DIHE)=2289.148 E(IMPR)=264.970 E(VDW )=833.213 E(ELEC)=-18726.924 | | E(HARM)=0.000 E(CDIH)=12.309 E(NCS )=0.000 E(NOE )=32.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.472 E(kin)=31.946 temperature=2.197 | | Etotal =119.518 grad(E)=0.306 E(BOND)=21.891 E(ANGL)=24.847 | | E(DIHE)=8.454 E(IMPR)=17.835 E(VDW )=65.010 E(ELEC)=132.662 | | E(HARM)=0.000 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=3.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9350.857 E(kin)=3678.550 temperature=252.990 | | Etotal =-13029.406 grad(E)=24.460 E(BOND)=1383.860 E(ANGL)=1055.519 | | E(DIHE)=2279.347 E(IMPR)=244.293 E(VDW )=880.898 E(ELEC)=-18913.250 | | E(HARM)=0.000 E(CDIH)=8.825 E(NCS )=0.000 E(NOE )=31.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9301.211 E(kin)=3640.768 temperature=250.392 | | Etotal =-12941.979 grad(E)=24.739 E(BOND)=1399.963 E(ANGL)=1048.270 | | E(DIHE)=2284.344 E(IMPR)=254.259 E(VDW )=887.261 E(ELEC)=-18858.958 | | E(HARM)=0.000 E(CDIH)=13.437 E(NCS )=0.000 E(NOE )=29.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.489 E(kin)=26.026 temperature=1.790 | | Etotal =39.145 grad(E)=0.204 E(BOND)=20.593 E(ANGL)=24.227 | | E(DIHE)=6.584 E(IMPR)=9.930 E(VDW )=24.669 E(ELEC)=23.597 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=3.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9198.441 E(kin)=3652.708 temperature=251.213 | | Etotal =-12851.149 grad(E)=24.919 E(BOND)=1407.007 E(ANGL)=1060.818 | | E(DIHE)=2287.947 E(IMPR)=262.292 E(VDW )=846.725 E(ELEC)=-18759.933 | | E(HARM)=0.000 E(CDIH)=12.591 E(NCS )=0.000 E(NOE )=31.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.812 E(kin)=31.341 temperature=2.155 | | Etotal =117.671 grad(E)=0.302 E(BOND)=21.954 E(ANGL)=25.735 | | E(DIHE)=8.293 E(IMPR)=16.874 E(VDW )=62.206 E(ELEC)=128.869 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=3.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : -0.01489 0.00454 -0.02544 ang. mom. [amu A/ps] : -41750.57811 114902.16033 -21460.21321 kin. ener. [Kcal/mol] : 0.25932 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9685.371 E(kin)=3249.959 temperature=223.514 | | Etotal =-12935.330 grad(E)=25.260 E(BOND)=1361.071 E(ANGL)=1093.965 | | E(DIHE)=2279.347 E(IMPR)=322.713 E(VDW )=880.898 E(ELEC)=-18913.250 | | E(HARM)=0.000 E(CDIH)=8.825 E(NCS )=0.000 E(NOE )=31.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10016.187 E(kin)=3309.793 temperature=227.629 | | Etotal =-13325.980 grad(E)=24.304 E(BOND)=1293.573 E(ANGL)=975.761 | | E(DIHE)=2270.062 E(IMPR)=253.277 E(VDW )=843.850 E(ELEC)=-19021.026 | | E(HARM)=0.000 E(CDIH)=15.747 E(NCS )=0.000 E(NOE )=42.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9884.584 E(kin)=3312.788 temperature=227.835 | | Etotal =-13197.372 grad(E)=24.541 E(BOND)=1343.137 E(ANGL)=1022.112 | | E(DIHE)=2277.729 E(IMPR)=257.934 E(VDW )=860.939 E(ELEC)=-19004.659 | | E(HARM)=0.000 E(CDIH)=12.393 E(NCS )=0.000 E(NOE )=33.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.166 E(kin)=27.435 temperature=1.887 | | Etotal =90.871 grad(E)=0.282 E(BOND)=24.955 E(ANGL)=33.213 | | E(DIHE)=4.466 E(IMPR)=13.557 E(VDW )=12.562 E(ELEC)=40.909 | | E(HARM)=0.000 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=3.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10081.722 E(kin)=3251.358 temperature=223.610 | | Etotal =-13333.080 grad(E)=24.498 E(BOND)=1309.579 E(ANGL)=1002.022 | | E(DIHE)=2285.762 E(IMPR)=254.882 E(VDW )=959.774 E(ELEC)=-19187.813 | | E(HARM)=0.000 E(CDIH)=10.067 E(NCS )=0.000 E(NOE )=32.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10096.328 E(kin)=3278.880 temperature=225.503 | | Etotal =-13375.208 grad(E)=24.205 E(BOND)=1320.059 E(ANGL)=981.232 | | E(DIHE)=2283.364 E(IMPR)=241.315 E(VDW )=904.553 E(ELEC)=-19152.142 | | E(HARM)=0.000 E(CDIH)=12.272 E(NCS )=0.000 E(NOE )=34.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.384 E(kin)=30.481 temperature=2.096 | | Etotal =25.010 grad(E)=0.198 E(BOND)=26.075 E(ANGL)=15.365 | | E(DIHE)=4.346 E(IMPR)=6.135 E(VDW )=51.251 E(ELEC)=61.677 | | E(HARM)=0.000 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=4.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9990.456 E(kin)=3295.834 temperature=226.669 | | Etotal =-13286.290 grad(E)=24.373 E(BOND)=1331.598 E(ANGL)=1001.672 | | E(DIHE)=2280.546 E(IMPR)=249.624 E(VDW )=882.746 E(ELEC)=-19078.400 | | E(HARM)=0.000 E(CDIH)=12.332 E(NCS )=0.000 E(NOE )=33.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.630 E(kin)=33.590 temperature=2.310 | | Etotal =111.121 grad(E)=0.296 E(BOND)=28.008 E(ANGL)=32.976 | | E(DIHE)=5.230 E(IMPR)=13.408 E(VDW )=43.218 E(ELEC)=90.424 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=4.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10197.864 E(kin)=3304.530 temperature=227.267 | | Etotal =-13502.394 grad(E)=24.035 E(BOND)=1302.210 E(ANGL)=976.207 | | E(DIHE)=2271.399 E(IMPR)=229.104 E(VDW )=922.810 E(ELEC)=-19250.164 | | E(HARM)=0.000 E(CDIH)=7.349 E(NCS )=0.000 E(NOE )=38.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10140.203 E(kin)=3286.740 temperature=226.044 | | Etotal =-13426.943 grad(E)=24.122 E(BOND)=1317.424 E(ANGL)=970.972 | | E(DIHE)=2275.319 E(IMPR)=244.335 E(VDW )=944.608 E(ELEC)=-19228.046 | | E(HARM)=0.000 E(CDIH)=10.964 E(NCS )=0.000 E(NOE )=37.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.956 E(kin)=17.751 temperature=1.221 | | Etotal =39.672 grad(E)=0.154 E(BOND)=19.005 E(ANGL)=13.667 | | E(DIHE)=8.008 E(IMPR)=10.201 E(VDW )=17.941 E(ELEC)=38.181 | | E(HARM)=0.000 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=7.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10040.372 E(kin)=3292.802 temperature=226.461 | | Etotal =-13333.174 grad(E)=24.289 E(BOND)=1326.873 E(ANGL)=991.439 | | E(DIHE)=2278.804 E(IMPR)=247.861 E(VDW )=903.367 E(ELEC)=-19128.282 | | E(HARM)=0.000 E(CDIH)=11.876 E(NCS )=0.000 E(NOE )=34.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.906 E(kin)=29.591 temperature=2.035 | | Etotal =114.686 grad(E)=0.283 E(BOND)=26.230 E(ANGL)=31.570 | | E(DIHE)=6.759 E(IMPR)=12.679 E(VDW )=46.935 E(ELEC)=104.467 | | E(HARM)=0.000 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=5.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10231.216 E(kin)=3253.773 temperature=223.777 | | Etotal =-13484.990 grad(E)=23.972 E(BOND)=1281.607 E(ANGL)=953.310 | | E(DIHE)=2290.128 E(IMPR)=264.160 E(VDW )=953.204 E(ELEC)=-19269.552 | | E(HARM)=0.000 E(CDIH)=8.581 E(NCS )=0.000 E(NOE )=33.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10208.748 E(kin)=3274.579 temperature=225.207 | | Etotal =-13483.326 grad(E)=24.012 E(BOND)=1319.038 E(ANGL)=965.092 | | E(DIHE)=2281.477 E(IMPR)=243.609 E(VDW )=924.088 E(ELEC)=-19259.260 | | E(HARM)=0.000 E(CDIH)=8.987 E(NCS )=0.000 E(NOE )=33.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.084 E(kin)=22.590 temperature=1.554 | | Etotal =28.660 grad(E)=0.160 E(BOND)=22.934 E(ANGL)=14.861 | | E(DIHE)=4.390 E(IMPR)=9.410 E(VDW )=13.610 E(ELEC)=37.617 | | E(HARM)=0.000 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=2.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10082.466 E(kin)=3288.247 temperature=226.147 | | Etotal =-13370.712 grad(E)=24.220 E(BOND)=1324.914 E(ANGL)=984.852 | | E(DIHE)=2279.472 E(IMPR)=246.798 E(VDW )=908.547 E(ELEC)=-19161.027 | | E(HARM)=0.000 E(CDIH)=11.154 E(NCS )=0.000 E(NOE )=34.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.676 E(kin)=29.096 temperature=2.001 | | Etotal =119.571 grad(E)=0.285 E(BOND)=25.671 E(ANGL)=30.542 | | E(DIHE)=6.358 E(IMPR)=12.087 E(VDW )=42.178 E(ELEC)=108.422 | | E(HARM)=0.000 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=5.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.01014 0.00397 0.01468 ang. mom. [amu A/ps] : 4873.08220 -65496.82346 -63600.10289 kin. ener. [Kcal/mol] : 0.09742 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10568.464 E(kin)=2882.674 temperature=198.254 | | Etotal =-13451.138 grad(E)=24.169 E(BOND)=1262.177 E(ANGL)=987.335 | | E(DIHE)=2290.128 E(IMPR)=283.417 E(VDW )=953.204 E(ELEC)=-19269.552 | | E(HARM)=0.000 E(CDIH)=8.581 E(NCS )=0.000 E(NOE )=33.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10965.551 E(kin)=2919.508 temperature=200.788 | | Etotal =-13885.059 grad(E)=22.915 E(BOND)=1236.641 E(ANGL)=910.726 | | E(DIHE)=2271.968 E(IMPR)=203.150 E(VDW )=982.931 E(ELEC)=-19527.614 | | E(HARM)=0.000 E(CDIH)=7.659 E(NCS )=0.000 E(NOE )=29.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10782.538 E(kin)=2957.218 temperature=203.381 | | Etotal =-13739.756 grad(E)=23.145 E(BOND)=1265.538 E(ANGL)=905.603 | | E(DIHE)=2282.889 E(IMPR)=230.519 E(VDW )=939.180 E(ELEC)=-19405.466 | | E(HARM)=0.000 E(CDIH)=8.854 E(NCS )=0.000 E(NOE )=33.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.601 E(kin)=23.415 temperature=1.610 | | Etotal =114.975 grad(E)=0.291 E(BOND)=16.574 E(ANGL)=23.554 | | E(DIHE)=4.475 E(IMPR)=10.249 E(VDW )=18.363 E(ELEC)=81.636 | | E(HARM)=0.000 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=5.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11040.852 E(kin)=2911.793 temperature=200.257 | | Etotal =-13952.645 grad(E)=22.763 E(BOND)=1220.496 E(ANGL)=863.796 | | E(DIHE)=2280.746 E(IMPR)=234.820 E(VDW )=951.850 E(ELEC)=-19548.137 | | E(HARM)=0.000 E(CDIH)=11.815 E(NCS )=0.000 E(NOE )=31.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10992.690 E(kin)=2916.665 temperature=200.592 | | Etotal =-13909.354 grad(E)=22.755 E(BOND)=1245.859 E(ANGL)=877.970 | | E(DIHE)=2272.648 E(IMPR)=217.634 E(VDW )=967.244 E(ELEC)=-19536.471 | | E(HARM)=0.000 E(CDIH)=11.187 E(NCS )=0.000 E(NOE )=34.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.075 E(kin)=15.723 temperature=1.081 | | Etotal =31.921 grad(E)=0.162 E(BOND)=17.424 E(ANGL)=14.071 | | E(DIHE)=5.215 E(IMPR)=8.568 E(VDW )=12.651 E(ELEC)=18.760 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=5.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10887.614 E(kin)=2936.941 temperature=201.987 | | Etotal =-13824.555 grad(E)=22.950 E(BOND)=1255.699 E(ANGL)=891.787 | | E(DIHE)=2277.768 E(IMPR)=224.077 E(VDW )=953.212 E(ELEC)=-19470.968 | | E(HARM)=0.000 E(CDIH)=10.021 E(NCS )=0.000 E(NOE )=33.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.393 E(kin)=28.441 temperature=1.956 | | Etotal =119.624 grad(E)=0.306 E(BOND)=19.646 E(ANGL)=23.818 | | E(DIHE)=7.059 E(IMPR)=11.434 E(VDW )=21.107 E(ELEC)=88.310 | | E(HARM)=0.000 E(CDIH)=2.495 E(NCS )=0.000 E(NOE )=5.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11043.967 E(kin)=2935.329 temperature=201.876 | | Etotal =-13979.296 grad(E)=22.573 E(BOND)=1232.564 E(ANGL)=868.780 | | E(DIHE)=2259.580 E(IMPR)=204.716 E(VDW )=1061.630 E(ELEC)=-19654.186 | | E(HARM)=0.000 E(CDIH)=10.468 E(NCS )=0.000 E(NOE )=37.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11027.309 E(kin)=2908.900 temperature=200.058 | | Etotal =-13936.209 grad(E)=22.697 E(BOND)=1241.038 E(ANGL)=877.370 | | E(DIHE)=2278.055 E(IMPR)=216.007 E(VDW )=1014.818 E(ELEC)=-19608.580 | | E(HARM)=0.000 E(CDIH)=12.061 E(NCS )=0.000 E(NOE )=33.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.692 E(kin)=17.248 temperature=1.186 | | Etotal =22.696 grad(E)=0.135 E(BOND)=12.511 E(ANGL)=9.324 | | E(DIHE)=6.700 E(IMPR)=6.094 E(VDW )=32.544 E(ELEC)=36.796 | | E(HARM)=0.000 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=1.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10934.179 E(kin)=2927.594 temperature=201.344 | | Etotal =-13861.773 grad(E)=22.866 E(BOND)=1250.812 E(ANGL)=886.981 | | E(DIHE)=2277.864 E(IMPR)=221.387 E(VDW )=973.747 E(ELEC)=-19516.839 | | E(HARM)=0.000 E(CDIH)=10.701 E(NCS )=0.000 E(NOE )=33.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.695 E(kin)=28.516 temperature=1.961 | | Etotal =111.723 grad(E)=0.288 E(BOND)=18.901 E(ANGL)=21.292 | | E(DIHE)=6.943 E(IMPR)=10.677 E(VDW )=38.645 E(ELEC)=99.291 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=4.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11113.561 E(kin)=2911.732 temperature=200.253 | | Etotal =-14025.293 grad(E)=22.253 E(BOND)=1195.688 E(ANGL)=888.596 | | E(DIHE)=2277.670 E(IMPR)=222.004 E(VDW )=1066.955 E(ELEC)=-19724.566 | | E(HARM)=0.000 E(CDIH)=9.294 E(NCS )=0.000 E(NOE )=39.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11088.386 E(kin)=2915.810 temperature=200.533 | | Etotal =-14004.196 grad(E)=22.563 E(BOND)=1241.172 E(ANGL)=875.274 | | E(DIHE)=2272.979 E(IMPR)=215.920 E(VDW )=1027.177 E(ELEC)=-19681.838 | | E(HARM)=0.000 E(CDIH)=11.089 E(NCS )=0.000 E(NOE )=34.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.753 E(kin)=15.014 temperature=1.033 | | Etotal =21.777 grad(E)=0.189 E(BOND)=17.818 E(ANGL)=14.523 | | E(DIHE)=5.241 E(IMPR)=7.164 E(VDW )=18.713 E(ELEC)=26.860 | | E(HARM)=0.000 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=2.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10972.731 E(kin)=2924.648 temperature=201.141 | | Etotal =-13897.379 grad(E)=22.790 E(BOND)=1248.402 E(ANGL)=884.054 | | E(DIHE)=2276.643 E(IMPR)=220.020 E(VDW )=987.105 E(ELEC)=-19558.089 | | E(HARM)=0.000 E(CDIH)=10.798 E(NCS )=0.000 E(NOE )=33.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.041 E(kin)=26.311 temperature=1.810 | | Etotal =115.254 grad(E)=0.297 E(BOND)=19.098 E(ANGL)=20.456 | | E(DIHE)=6.892 E(IMPR)=10.195 E(VDW )=41.748 E(ELEC)=112.601 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=4.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00774 0.01254 -0.00752 ang. mom. [amu A/ps] : 162577.75391 103559.12811 190365.50439 kin. ener. [Kcal/mol] : 0.07980 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11474.050 E(kin)=2528.551 temperature=173.900 | | Etotal =-14002.601 grad(E)=22.326 E(BOND)=1176.928 E(ANGL)=922.180 | | E(DIHE)=2277.670 E(IMPR)=229.872 E(VDW )=1066.955 E(ELEC)=-19724.566 | | E(HARM)=0.000 E(CDIH)=9.294 E(NCS )=0.000 E(NOE )=39.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11832.615 E(kin)=2600.067 temperature=178.818 | | Etotal =-14432.682 grad(E)=20.970 E(BOND)=1146.388 E(ANGL)=788.776 | | E(DIHE)=2261.751 E(IMPR)=207.729 E(VDW )=1129.565 E(ELEC)=-20012.153 | | E(HARM)=0.000 E(CDIH)=12.381 E(NCS )=0.000 E(NOE )=32.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11675.033 E(kin)=2589.526 temperature=178.093 | | Etotal =-14264.559 grad(E)=21.550 E(BOND)=1197.133 E(ANGL)=826.756 | | E(DIHE)=2268.472 E(IMPR)=204.229 E(VDW )=1071.938 E(ELEC)=-19875.716 | | E(HARM)=0.000 E(CDIH)=10.914 E(NCS )=0.000 E(NOE )=31.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.812 E(kin)=22.308 temperature=1.534 | | Etotal =106.240 grad(E)=0.284 E(BOND)=22.615 E(ANGL)=29.011 | | E(DIHE)=5.814 E(IMPR)=7.900 E(VDW )=29.482 E(ELEC)=81.554 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=3.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11924.948 E(kin)=2529.698 temperature=173.979 | | Etotal =-14454.646 grad(E)=21.090 E(BOND)=1185.319 E(ANGL)=769.598 | | E(DIHE)=2282.112 E(IMPR)=202.291 E(VDW )=1140.689 E(ELEC)=-20075.205 | | E(HARM)=0.000 E(CDIH)=7.597 E(NCS )=0.000 E(NOE )=32.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11884.465 E(kin)=2554.296 temperature=175.670 | | Etotal =-14438.761 grad(E)=21.174 E(BOND)=1178.378 E(ANGL)=793.696 | | E(DIHE)=2274.189 E(IMPR)=196.780 E(VDW )=1157.517 E(ELEC)=-20085.657 | | E(HARM)=0.000 E(CDIH)=13.092 E(NCS )=0.000 E(NOE )=33.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.054 E(kin)=17.946 temperature=1.234 | | Etotal =29.564 grad(E)=0.175 E(BOND)=14.806 E(ANGL)=11.122 | | E(DIHE)=4.602 E(IMPR)=7.794 E(VDW )=15.647 E(ELEC)=30.526 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=1.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11779.749 E(kin)=2571.911 temperature=176.882 | | Etotal =-14351.660 grad(E)=21.362 E(BOND)=1187.756 E(ANGL)=810.226 | | E(DIHE)=2271.330 E(IMPR)=200.505 E(VDW )=1114.727 E(ELEC)=-19980.687 | | E(HARM)=0.000 E(CDIH)=12.003 E(NCS )=0.000 E(NOE )=32.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.347 E(kin)=26.836 temperature=1.846 | | Etotal =116.906 grad(E)=0.302 E(BOND)=21.290 E(ANGL)=27.494 | | E(DIHE)=5.972 E(IMPR)=8.686 E(VDW )=48.866 E(ELEC)=121.697 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=3.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11946.694 E(kin)=2517.988 temperature=173.173 | | Etotal =-14464.681 grad(E)=21.069 E(BOND)=1153.924 E(ANGL)=805.299 | | E(DIHE)=2269.744 E(IMPR)=198.399 E(VDW )=1081.354 E(ELEC)=-20016.799 | | E(HARM)=0.000 E(CDIH)=11.411 E(NCS )=0.000 E(NOE )=31.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11942.300 E(kin)=2546.740 temperature=175.151 | | Etotal =-14489.040 grad(E)=21.046 E(BOND)=1172.746 E(ANGL)=786.585 | | E(DIHE)=2268.856 E(IMPR)=199.414 E(VDW )=1084.890 E(ELEC)=-20045.409 | | E(HARM)=0.000 E(CDIH)=11.247 E(NCS )=0.000 E(NOE )=32.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.305 E(kin)=15.353 temperature=1.056 | | Etotal =18.528 grad(E)=0.115 E(BOND)=12.420 E(ANGL)=12.136 | | E(DIHE)=4.587 E(IMPR)=7.228 E(VDW )=16.974 E(ELEC)=14.731 | | E(HARM)=0.000 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=1.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11833.933 E(kin)=2563.521 temperature=176.305 | | Etotal =-14397.453 grad(E)=21.257 E(BOND)=1182.753 E(ANGL)=802.345 | | E(DIHE)=2270.506 E(IMPR)=200.141 E(VDW )=1104.782 E(ELEC)=-20002.261 | | E(HARM)=0.000 E(CDIH)=11.751 E(NCS )=0.000 E(NOE )=32.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.395 E(kin)=26.448 temperature=1.819 | | Etotal =115.844 grad(E)=0.295 E(BOND)=20.091 E(ANGL)=26.024 | | E(DIHE)=5.670 E(IMPR)=8.245 E(VDW )=43.426 E(ELEC)=104.292 | | E(HARM)=0.000 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=2.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11932.741 E(kin)=2528.000 temperature=173.862 | | Etotal =-14460.741 grad(E)=21.249 E(BOND)=1148.482 E(ANGL)=808.581 | | E(DIHE)=2282.962 E(IMPR)=205.467 E(VDW )=1104.301 E(ELEC)=-20056.123 | | E(HARM)=0.000 E(CDIH)=14.164 E(NCS )=0.000 E(NOE )=31.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11929.241 E(kin)=2543.618 temperature=174.936 | | Etotal =-14472.859 grad(E)=21.069 E(BOND)=1171.750 E(ANGL)=789.388 | | E(DIHE)=2279.580 E(IMPR)=198.511 E(VDW )=1095.979 E(ELEC)=-20050.293 | | E(HARM)=0.000 E(CDIH)=10.338 E(NCS )=0.000 E(NOE )=31.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.048 E(kin)=12.948 temperature=0.890 | | Etotal =12.033 grad(E)=0.090 E(BOND)=14.924 E(ANGL)=12.478 | | E(DIHE)=5.478 E(IMPR)=7.415 E(VDW )=6.510 E(ELEC)=17.928 | | E(HARM)=0.000 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=5.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11857.760 E(kin)=2558.545 temperature=175.963 | | Etotal =-14416.305 grad(E)=21.210 E(BOND)=1180.002 E(ANGL)=799.106 | | E(DIHE)=2272.774 E(IMPR)=199.734 E(VDW )=1102.581 E(ELEC)=-20014.269 | | E(HARM)=0.000 E(CDIH)=11.398 E(NCS )=0.000 E(NOE )=32.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.700 E(kin)=25.314 temperature=1.741 | | Etotal =105.675 grad(E)=0.272 E(BOND)=19.522 E(ANGL)=24.049 | | E(DIHE)=6.859 E(IMPR)=8.076 E(VDW )=37.941 E(ELEC)=93.115 | | E(HARM)=0.000 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=3.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.01094 0.00557 0.02145 ang. mom. [amu A/ps] : 71079.85028-141259.51744 81717.10936 kin. ener. [Kcal/mol] : 0.17800 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12205.889 E(kin)=2224.921 temperature=153.018 | | Etotal =-14430.811 grad(E)=21.399 E(BOND)=1139.317 E(ANGL)=839.611 | | E(DIHE)=2282.962 E(IMPR)=213.533 E(VDW )=1104.301 E(ELEC)=-20056.123 | | E(HARM)=0.000 E(CDIH)=14.164 E(NCS )=0.000 E(NOE )=31.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12646.689 E(kin)=2200.274 temperature=151.323 | | Etotal =-14846.963 grad(E)=19.829 E(BOND)=1062.299 E(ANGL)=730.594 | | E(DIHE)=2276.000 E(IMPR)=170.739 E(VDW )=1111.232 E(ELEC)=-20239.865 | | E(HARM)=0.000 E(CDIH)=9.487 E(NCS )=0.000 E(NOE )=32.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12493.051 E(kin)=2233.931 temperature=153.637 | | Etotal =-14726.982 grad(E)=20.152 E(BOND)=1100.501 E(ANGL)=746.198 | | E(DIHE)=2280.641 E(IMPR)=184.280 E(VDW )=1101.363 E(ELEC)=-20182.907 | | E(HARM)=0.000 E(CDIH)=9.818 E(NCS )=0.000 E(NOE )=33.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.568 E(kin)=32.210 temperature=2.215 | | Etotal =97.674 grad(E)=0.305 E(BOND)=24.577 E(ANGL)=26.493 | | E(DIHE)=5.323 E(IMPR)=10.891 E(VDW )=8.332 E(ELEC)=46.362 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=2.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12737.286 E(kin)=2183.931 temperature=150.199 | | Etotal =-14921.217 grad(E)=19.599 E(BOND)=1084.904 E(ANGL)=694.225 | | E(DIHE)=2280.037 E(IMPR)=178.267 E(VDW )=1171.242 E(ELEC)=-20372.288 | | E(HARM)=0.000 E(CDIH)=10.545 E(NCS )=0.000 E(NOE )=31.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12714.404 E(kin)=2191.497 temperature=150.719 | | Etotal =-14905.900 grad(E)=19.689 E(BOND)=1086.434 E(ANGL)=708.095 | | E(DIHE)=2276.860 E(IMPR)=178.967 E(VDW )=1150.826 E(ELEC)=-20348.556 | | E(HARM)=0.000 E(CDIH)=11.478 E(NCS )=0.000 E(NOE )=29.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.675 E(kin)=14.524 temperature=0.999 | | Etotal =22.863 grad(E)=0.115 E(BOND)=14.363 E(ANGL)=9.305 | | E(DIHE)=3.435 E(IMPR)=6.114 E(VDW )=22.252 E(ELEC)=39.869 | | E(HARM)=0.000 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=3.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12603.727 E(kin)=2212.714 temperature=152.178 | | Etotal =-14816.441 grad(E)=19.920 E(BOND)=1093.468 E(ANGL)=727.146 | | E(DIHE)=2278.751 E(IMPR)=181.623 E(VDW )=1126.095 E(ELEC)=-20265.731 | | E(HARM)=0.000 E(CDIH)=10.648 E(NCS )=0.000 E(NOE )=31.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.332 E(kin)=32.778 temperature=2.254 | | Etotal =114.169 grad(E)=0.327 E(BOND)=21.322 E(ANGL)=27.517 | | E(DIHE)=4.862 E(IMPR)=9.222 E(VDW )=29.898 E(ELEC)=93.431 | | E(HARM)=0.000 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=3.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12770.334 E(kin)=2199.383 temperature=151.261 | | Etotal =-14969.717 grad(E)=19.462 E(BOND)=1052.701 E(ANGL)=707.904 | | E(DIHE)=2265.063 E(IMPR)=171.149 E(VDW )=1136.247 E(ELEC)=-20344.064 | | E(HARM)=0.000 E(CDIH)=12.253 E(NCS )=0.000 E(NOE )=29.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12770.490 E(kin)=2185.757 temperature=150.324 | | Etotal =-14956.247 grad(E)=19.564 E(BOND)=1073.321 E(ANGL)=706.399 | | E(DIHE)=2274.281 E(IMPR)=167.313 E(VDW )=1147.947 E(ELEC)=-20370.510 | | E(HARM)=0.000 E(CDIH)=11.747 E(NCS )=0.000 E(NOE )=33.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.911 E(kin)=17.263 temperature=1.187 | | Etotal =19.228 grad(E)=0.098 E(BOND)=15.778 E(ANGL)=9.111 | | E(DIHE)=4.450 E(IMPR)=5.841 E(VDW )=20.208 E(ELEC)=25.346 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=2.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12659.315 E(kin)=2203.728 temperature=151.560 | | Etotal =-14863.043 grad(E)=19.802 E(BOND)=1086.752 E(ANGL)=720.231 | | E(DIHE)=2277.261 E(IMPR)=176.853 E(VDW )=1133.379 E(ELEC)=-20300.658 | | E(HARM)=0.000 E(CDIH)=11.014 E(NCS )=0.000 E(NOE )=32.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.320 E(kin)=31.258 temperature=2.150 | | Etotal =114.701 grad(E)=0.320 E(BOND)=21.823 E(ANGL)=25.062 | | E(DIHE)=5.177 E(IMPR)=10.657 E(VDW )=28.951 E(ELEC)=92.051 | | E(HARM)=0.000 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=3.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12776.852 E(kin)=2145.736 temperature=147.572 | | Etotal =-14922.589 grad(E)=19.792 E(BOND)=1069.373 E(ANGL)=733.600 | | E(DIHE)=2263.066 E(IMPR)=188.180 E(VDW )=1102.182 E(ELEC)=-20328.690 | | E(HARM)=0.000 E(CDIH)=12.875 E(NCS )=0.000 E(NOE )=36.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12776.957 E(kin)=2180.716 temperature=149.978 | | Etotal =-14957.673 grad(E)=19.553 E(BOND)=1074.685 E(ANGL)=713.046 | | E(DIHE)=2270.342 E(IMPR)=171.378 E(VDW )=1139.735 E(ELEC)=-20369.576 | | E(HARM)=0.000 E(CDIH)=11.164 E(NCS )=0.000 E(NOE )=31.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.699 E(kin)=13.451 temperature=0.925 | | Etotal =14.131 grad(E)=0.110 E(BOND)=17.485 E(ANGL)=12.536 | | E(DIHE)=4.157 E(IMPR)=8.926 E(VDW )=18.905 E(ELEC)=21.175 | | E(HARM)=0.000 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=2.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12688.725 E(kin)=2197.975 temperature=151.165 | | Etotal =-14886.701 grad(E)=19.739 E(BOND)=1083.735 E(ANGL)=718.435 | | E(DIHE)=2275.531 E(IMPR)=175.484 E(VDW )=1134.968 E(ELEC)=-20317.887 | | E(HARM)=0.000 E(CDIH)=11.052 E(NCS )=0.000 E(NOE )=31.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.607 E(kin)=29.620 temperature=2.037 | | Etotal =107.686 grad(E)=0.303 E(BOND)=21.469 E(ANGL)=22.805 | | E(DIHE)=5.779 E(IMPR)=10.523 E(VDW )=26.936 E(ELEC)=85.777 | | E(HARM)=0.000 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=2.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : -0.00500 0.01855 -0.00881 ang. mom. [amu A/ps] : 1143.81860 -28459.02580 -83539.98871 kin. ener. [Kcal/mol] : 0.13013 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13057.200 E(kin)=1831.007 temperature=125.927 | | Etotal =-14888.207 grad(E)=19.995 E(BOND)=1069.373 E(ANGL)=762.400 | | E(DIHE)=2263.066 E(IMPR)=193.762 E(VDW )=1102.182 E(ELEC)=-20328.690 | | E(HARM)=0.000 E(CDIH)=12.875 E(NCS )=0.000 E(NOE )=36.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13515.322 E(kin)=1817.536 temperature=125.000 | | Etotal =-15332.858 grad(E)=18.503 E(BOND)=995.370 E(ANGL)=644.813 | | E(DIHE)=2273.563 E(IMPR)=158.762 E(VDW )=1165.528 E(ELEC)=-20616.868 | | E(HARM)=0.000 E(CDIH)=13.159 E(NCS )=0.000 E(NOE )=32.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13344.063 E(kin)=1872.894 temperature=128.807 | | Etotal =-15216.957 grad(E)=18.685 E(BOND)=1013.138 E(ANGL)=658.319 | | E(DIHE)=2271.020 E(IMPR)=168.767 E(VDW )=1124.411 E(ELEC)=-20494.305 | | E(HARM)=0.000 E(CDIH)=10.465 E(NCS )=0.000 E(NOE )=31.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.538 E(kin)=31.837 temperature=2.190 | | Etotal =116.152 grad(E)=0.386 E(BOND)=18.750 E(ANGL)=28.283 | | E(DIHE)=5.349 E(IMPR)=8.170 E(VDW )=25.549 E(ELEC)=98.962 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=1.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13564.387 E(kin)=1813.247 temperature=124.705 | | Etotal =-15377.634 grad(E)=18.250 E(BOND)=981.818 E(ANGL)=630.071 | | E(DIHE)=2272.577 E(IMPR)=160.166 E(VDW )=1188.707 E(ELEC)=-20658.023 | | E(HARM)=0.000 E(CDIH)=12.250 E(NCS )=0.000 E(NOE )=34.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13538.782 E(kin)=1823.183 temperature=125.388 | | Etotal =-15361.965 grad(E)=18.242 E(BOND)=995.328 E(ANGL)=627.931 | | E(DIHE)=2272.942 E(IMPR)=158.591 E(VDW )=1180.602 E(ELEC)=-20640.344 | | E(HARM)=0.000 E(CDIH)=10.766 E(NCS )=0.000 E(NOE )=32.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.810 E(kin)=14.873 temperature=1.023 | | Etotal =21.388 grad(E)=0.178 E(BOND)=16.612 E(ANGL)=9.428 | | E(DIHE)=2.980 E(IMPR)=4.950 E(VDW )=20.844 E(ELEC)=32.861 | | E(HARM)=0.000 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=1.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13441.423 E(kin)=1848.038 temperature=127.098 | | Etotal =-15289.461 grad(E)=18.464 E(BOND)=1004.233 E(ANGL)=643.125 | | E(DIHE)=2271.981 E(IMPR)=163.679 E(VDW )=1152.507 E(ELEC)=-20567.325 | | E(HARM)=0.000 E(CDIH)=10.615 E(NCS )=0.000 E(NOE )=31.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.065 E(kin)=35.145 temperature=2.417 | | Etotal =110.594 grad(E)=0.373 E(BOND)=19.826 E(ANGL)=25.986 | | E(DIHE)=4.435 E(IMPR)=8.457 E(VDW )=36.510 E(ELEC)=103.771 | | E(HARM)=0.000 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=1.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13558.316 E(kin)=1828.634 temperature=125.763 | | Etotal =-15386.950 grad(E)=18.008 E(BOND)=962.721 E(ANGL)=623.682 | | E(DIHE)=2273.605 E(IMPR)=158.500 E(VDW )=1187.216 E(ELEC)=-20632.212 | | E(HARM)=0.000 E(CDIH)=9.179 E(NCS )=0.000 E(NOE )=30.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13566.599 E(kin)=1817.033 temperature=124.966 | | Etotal =-15383.632 grad(E)=18.177 E(BOND)=991.385 E(ANGL)=621.386 | | E(DIHE)=2272.307 E(IMPR)=157.007 E(VDW )=1207.532 E(ELEC)=-20677.226 | | E(HARM)=0.000 E(CDIH)=11.698 E(NCS )=0.000 E(NOE )=32.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.671 E(kin)=12.630 temperature=0.869 | | Etotal =13.398 grad(E)=0.121 E(BOND)=16.963 E(ANGL)=10.069 | | E(DIHE)=2.975 E(IMPR)=4.952 E(VDW )=14.205 E(ELEC)=19.164 | | E(HARM)=0.000 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=2.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13483.148 E(kin)=1837.703 temperature=126.387 | | Etotal =-15320.851 grad(E)=18.368 E(BOND)=999.950 E(ANGL)=635.879 | | E(DIHE)=2272.090 E(IMPR)=161.455 E(VDW )=1170.848 E(ELEC)=-20603.958 | | E(HARM)=0.000 E(CDIH)=10.976 E(NCS )=0.000 E(NOE )=31.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.022 E(kin)=33.019 temperature=2.271 | | Etotal =100.919 grad(E)=0.341 E(BOND)=19.865 E(ANGL)=24.269 | | E(DIHE)=4.011 E(IMPR)=8.108 E(VDW )=40.358 E(ELEC)=99.927 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=2.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13576.321 E(kin)=1813.442 temperature=124.719 | | Etotal =-15389.763 grad(E)=18.299 E(BOND)=977.273 E(ANGL)=644.722 | | E(DIHE)=2277.509 E(IMPR)=150.960 E(VDW )=1200.256 E(ELEC)=-20677.692 | | E(HARM)=0.000 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=28.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13561.642 E(kin)=1819.882 temperature=125.161 | | Etotal =-15381.524 grad(E)=18.190 E(BOND)=992.689 E(ANGL)=631.857 | | E(DIHE)=2274.764 E(IMPR)=155.475 E(VDW )=1172.715 E(ELEC)=-20648.334 | | E(HARM)=0.000 E(CDIH)=9.126 E(NCS )=0.000 E(NOE )=30.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.666 E(kin)=13.080 temperature=0.900 | | Etotal =16.599 grad(E)=0.155 E(BOND)=15.200 E(ANGL)=11.325 | | E(DIHE)=4.127 E(IMPR)=4.356 E(VDW )=14.855 E(ELEC)=21.204 | | E(HARM)=0.000 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=2.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13502.771 E(kin)=1833.248 temperature=126.081 | | Etotal =-15336.019 grad(E)=18.324 E(BOND)=998.135 E(ANGL)=634.873 | | E(DIHE)=2272.758 E(IMPR)=159.960 E(VDW )=1171.315 E(ELEC)=-20615.052 | | E(HARM)=0.000 E(CDIH)=10.514 E(NCS )=0.000 E(NOE )=31.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.064 E(kin)=30.332 temperature=2.086 | | Etotal =91.638 grad(E)=0.315 E(BOND)=19.069 E(ANGL)=21.837 | | E(DIHE)=4.203 E(IMPR)=7.795 E(VDW )=35.741 E(ELEC)=89.279 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=2.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : -0.00975 0.00229 -0.01176 ang. mom. [amu A/ps] : 63518.70663 -80817.15705 -30712.64957 kin. ener. [Kcal/mol] : 0.06956 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13910.939 E(kin)=1455.314 temperature=100.088 | | Etotal =-15366.253 grad(E)=18.430 E(BOND)=977.273 E(ANGL)=668.232 | | E(DIHE)=2277.509 E(IMPR)=150.960 E(VDW )=1200.256 E(ELEC)=-20677.692 | | E(HARM)=0.000 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=28.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14328.285 E(kin)=1474.012 temperature=101.374 | | Etotal =-15802.297 grad(E)=16.691 E(BOND)=891.588 E(ANGL)=557.397 | | E(DIHE)=2273.867 E(IMPR)=144.515 E(VDW )=1217.449 E(ELEC)=-20925.083 | | E(HARM)=0.000 E(CDIH)=7.651 E(NCS )=0.000 E(NOE )=30.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14154.072 E(kin)=1505.086 temperature=103.512 | | Etotal =-15659.158 grad(E)=16.918 E(BOND)=926.949 E(ANGL)=570.490 | | E(DIHE)=2274.002 E(IMPR)=143.580 E(VDW )=1187.675 E(ELEC)=-20799.419 | | E(HARM)=0.000 E(CDIH)=8.922 E(NCS )=0.000 E(NOE )=28.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.275 E(kin)=20.814 temperature=1.431 | | Etotal =110.764 grad(E)=0.406 E(BOND)=21.108 E(ANGL)=26.298 | | E(DIHE)=3.706 E(IMPR)=4.501 E(VDW )=10.295 E(ELEC)=72.414 | | E(HARM)=0.000 E(CDIH)=1.108 E(NCS )=0.000 E(NOE )=3.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14393.484 E(kin)=1435.369 temperature=98.717 | | Etotal =-15828.852 grad(E)=16.279 E(BOND)=911.170 E(ANGL)=539.924 | | E(DIHE)=2273.470 E(IMPR)=143.195 E(VDW )=1314.417 E(ELEC)=-21050.402 | | E(HARM)=0.000 E(CDIH)=10.235 E(NCS )=0.000 E(NOE )=29.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14370.990 E(kin)=1460.720 temperature=100.460 | | Etotal =-15831.710 grad(E)=16.348 E(BOND)=911.936 E(ANGL)=538.454 | | E(DIHE)=2267.123 E(IMPR)=139.904 E(VDW )=1282.889 E(ELEC)=-21013.756 | | E(HARM)=0.000 E(CDIH)=11.104 E(NCS )=0.000 E(NOE )=30.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.477 E(kin)=14.879 temperature=1.023 | | Etotal =20.473 grad(E)=0.206 E(BOND)=10.592 E(ANGL)=13.721 | | E(DIHE)=3.301 E(IMPR)=5.082 E(VDW )=29.432 E(ELEC)=38.902 | | E(HARM)=0.000 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=2.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14262.531 E(kin)=1482.903 temperature=101.986 | | Etotal =-15745.434 grad(E)=16.633 E(BOND)=919.442 E(ANGL)=554.472 | | E(DIHE)=2270.563 E(IMPR)=141.742 E(VDW )=1235.282 E(ELEC)=-20906.587 | | E(HARM)=0.000 E(CDIH)=10.013 E(NCS )=0.000 E(NOE )=29.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.201 E(kin)=28.625 temperature=1.969 | | Etotal =117.420 grad(E)=0.430 E(BOND)=18.309 E(ANGL)=26.391 | | E(DIHE)=4.914 E(IMPR)=5.140 E(VDW )=52.464 E(ELEC)=121.917 | | E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=2.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14398.608 E(kin)=1458.010 temperature=100.274 | | Etotal =-15856.617 grad(E)=16.165 E(BOND)=891.237 E(ANGL)=535.476 | | E(DIHE)=2268.971 E(IMPR)=142.413 E(VDW )=1244.025 E(ELEC)=-20976.787 | | E(HARM)=0.000 E(CDIH)=7.932 E(NCS )=0.000 E(NOE )=30.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14399.182 E(kin)=1455.091 temperature=100.073 | | Etotal =-15854.273 grad(E)=16.272 E(BOND)=902.395 E(ANGL)=537.967 | | E(DIHE)=2272.188 E(IMPR)=133.723 E(VDW )=1283.245 E(ELEC)=-21023.029 | | E(HARM)=0.000 E(CDIH)=10.190 E(NCS )=0.000 E(NOE )=29.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.988 E(kin)=15.475 temperature=1.064 | | Etotal =16.857 grad(E)=0.168 E(BOND)=9.129 E(ANGL)=11.269 | | E(DIHE)=2.661 E(IMPR)=5.386 E(VDW )=34.026 E(ELEC)=36.304 | | E(HARM)=0.000 E(CDIH)=1.291 E(NCS )=0.000 E(NOE )=1.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14308.081 E(kin)=1473.632 temperature=101.348 | | Etotal =-15781.714 grad(E)=16.513 E(BOND)=913.760 E(ANGL)=548.970 | | E(DIHE)=2271.104 E(IMPR)=139.069 E(VDW )=1251.270 E(ELEC)=-20945.401 | | E(HARM)=0.000 E(CDIH)=10.072 E(NCS )=0.000 E(NOE )=29.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.480 E(kin)=28.249 temperature=1.943 | | Etotal =109.173 grad(E)=0.402 E(BOND)=17.772 E(ANGL)=23.816 | | E(DIHE)=4.364 E(IMPR)=6.448 E(VDW )=52.270 E(ELEC)=115.592 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=2.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14370.190 E(kin)=1470.391 temperature=101.125 | | Etotal =-15840.582 grad(E)=16.273 E(BOND)=901.696 E(ANGL)=543.527 | | E(DIHE)=2262.952 E(IMPR)=142.370 E(VDW )=1326.301 E(ELEC)=-21056.196 | | E(HARM)=0.000 E(CDIH)=8.282 E(NCS )=0.000 E(NOE )=30.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14385.088 E(kin)=1450.873 temperature=99.783 | | Etotal =-15835.961 grad(E)=16.308 E(BOND)=905.549 E(ANGL)=547.492 | | E(DIHE)=2270.077 E(IMPR)=138.616 E(VDW )=1278.289 E(ELEC)=-21013.602 | | E(HARM)=0.000 E(CDIH)=8.993 E(NCS )=0.000 E(NOE )=28.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.720 E(kin)=13.307 temperature=0.915 | | Etotal =19.783 grad(E)=0.165 E(BOND)=10.141 E(ANGL)=11.614 | | E(DIHE)=4.876 E(IMPR)=3.728 E(VDW )=34.879 E(ELEC)=30.381 | | E(HARM)=0.000 E(CDIH)=1.016 E(NCS )=0.000 E(NOE )=2.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14327.333 E(kin)=1467.943 temperature=100.957 | | Etotal =-15795.276 grad(E)=16.462 E(BOND)=911.707 E(ANGL)=548.601 | | E(DIHE)=2270.848 E(IMPR)=138.956 E(VDW )=1258.024 E(ELEC)=-20962.451 | | E(HARM)=0.000 E(CDIH)=9.803 E(NCS )=0.000 E(NOE )=29.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.908 E(kin)=27.201 temperature=1.871 | | Etotal =97.922 grad(E)=0.368 E(BOND)=16.590 E(ANGL)=21.436 | | E(DIHE)=4.519 E(IMPR)=5.890 E(VDW )=49.901 E(ELEC)=105.470 | | E(HARM)=0.000 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=2.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : -0.01197 0.00268 -0.00466 ang. mom. [amu A/ps] : 58970.14878 6547.52857 97792.99509 kin. ener. [Kcal/mol] : 0.05016 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14781.414 E(kin)=1059.168 temperature=72.844 | | Etotal =-15840.582 grad(E)=16.273 E(BOND)=901.696 E(ANGL)=543.527 | | E(DIHE)=2262.952 E(IMPR)=142.370 E(VDW )=1326.301 E(ELEC)=-21056.196 | | E(HARM)=0.000 E(CDIH)=8.282 E(NCS )=0.000 E(NOE )=30.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15151.573 E(kin)=1112.732 temperature=76.528 | | Etotal =-16264.306 grad(E)=14.116 E(BOND)=804.864 E(ANGL)=464.258 | | E(DIHE)=2259.257 E(IMPR)=115.855 E(VDW )=1328.295 E(ELEC)=-21275.583 | | E(HARM)=0.000 E(CDIH)=6.451 E(NCS )=0.000 E(NOE )=32.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14997.772 E(kin)=1136.348 temperature=78.152 | | Etotal =-16134.120 grad(E)=14.544 E(BOND)=837.368 E(ANGL)=483.120 | | E(DIHE)=2264.427 E(IMPR)=123.597 E(VDW )=1304.128 E(ELEC)=-21184.544 | | E(HARM)=0.000 E(CDIH)=8.807 E(NCS )=0.000 E(NOE )=28.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.951 E(kin)=21.873 temperature=1.504 | | Etotal =102.581 grad(E)=0.438 E(BOND)=19.624 E(ANGL)=22.378 | | E(DIHE)=3.596 E(IMPR)=6.916 E(VDW )=13.416 E(ELEC)=68.184 | | E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=2.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15183.792 E(kin)=1086.973 temperature=74.756 | | Etotal =-16270.765 grad(E)=13.954 E(BOND)=830.191 E(ANGL)=454.392 | | E(DIHE)=2262.040 E(IMPR)=118.677 E(VDW )=1378.396 E(ELEC)=-21351.506 | | E(HARM)=0.000 E(CDIH)=9.602 E(NCS )=0.000 E(NOE )=27.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15176.428 E(kin)=1093.535 temperature=75.207 | | Etotal =-16269.964 grad(E)=14.010 E(BOND)=825.154 E(ANGL)=462.339 | | E(DIHE)=2263.062 E(IMPR)=113.130 E(VDW )=1377.447 E(ELEC)=-21348.908 | | E(HARM)=0.000 E(CDIH)=8.759 E(NCS )=0.000 E(NOE )=29.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.626 E(kin)=11.549 temperature=0.794 | | Etotal =14.727 grad(E)=0.189 E(BOND)=13.993 E(ANGL)=7.783 | | E(DIHE)=2.365 E(IMPR)=5.244 E(VDW )=22.644 E(ELEC)=32.083 | | E(HARM)=0.000 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=2.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15087.100 E(kin)=1114.942 temperature=76.680 | | Etotal =-16202.042 grad(E)=14.277 E(BOND)=831.261 E(ANGL)=472.729 | | E(DIHE)=2263.744 E(IMPR)=118.363 E(VDW )=1340.788 E(ELEC)=-21266.726 | | E(HARM)=0.000 E(CDIH)=8.783 E(NCS )=0.000 E(NOE )=29.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.054 E(kin)=27.643 temperature=1.901 | | Etotal =99.916 grad(E)=0.430 E(BOND)=18.103 E(ANGL)=19.714 | | E(DIHE)=3.119 E(IMPR)=8.066 E(VDW )=41.113 E(ELEC)=97.944 | | E(HARM)=0.000 E(CDIH)=1.119 E(NCS )=0.000 E(NOE )=2.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15180.307 E(kin)=1095.721 temperature=75.358 | | Etotal =-16276.027 grad(E)=14.049 E(BOND)=817.153 E(ANGL)=453.851 | | E(DIHE)=2263.680 E(IMPR)=114.854 E(VDW )=1320.149 E(ELEC)=-21279.384 | | E(HARM)=0.000 E(CDIH)=6.456 E(NCS )=0.000 E(NOE )=27.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15186.870 E(kin)=1090.587 temperature=75.005 | | Etotal =-16277.457 grad(E)=13.971 E(BOND)=820.879 E(ANGL)=457.545 | | E(DIHE)=2258.926 E(IMPR)=114.020 E(VDW )=1354.314 E(ELEC)=-21319.416 | | E(HARM)=0.000 E(CDIH)=8.726 E(NCS )=0.000 E(NOE )=27.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.227 E(kin)=9.093 temperature=0.625 | | Etotal =9.758 grad(E)=0.097 E(BOND)=14.076 E(ANGL)=7.187 | | E(DIHE)=3.035 E(IMPR)=4.012 E(VDW )=18.327 E(ELEC)=21.513 | | E(HARM)=0.000 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=1.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15120.357 E(kin)=1106.823 temperature=76.121 | | Etotal =-16227.180 grad(E)=14.175 E(BOND)=827.800 E(ANGL)=467.668 | | E(DIHE)=2262.138 E(IMPR)=116.916 E(VDW )=1345.297 E(ELEC)=-21284.289 | | E(HARM)=0.000 E(CDIH)=8.764 E(NCS )=0.000 E(NOE )=28.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.501 E(kin)=25.861 temperature=1.779 | | Etotal =89.169 grad(E)=0.384 E(BOND)=17.564 E(ANGL)=18.098 | | E(DIHE)=3.836 E(IMPR)=7.275 E(VDW )=35.770 E(ELEC)=84.656 | | E(HARM)=0.000 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=2.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15164.870 E(kin)=1087.476 temperature=74.791 | | Etotal =-16252.345 grad(E)=13.921 E(BOND)=813.032 E(ANGL)=483.546 | | E(DIHE)=2255.568 E(IMPR)=122.498 E(VDW )=1318.032 E(ELEC)=-21277.643 | | E(HARM)=0.000 E(CDIH)=8.817 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15178.528 E(kin)=1088.227 temperature=74.842 | | Etotal =-16266.756 grad(E)=13.984 E(BOND)=820.270 E(ANGL)=459.188 | | E(DIHE)=2262.937 E(IMPR)=112.966 E(VDW )=1308.518 E(ELEC)=-21264.604 | | E(HARM)=0.000 E(CDIH)=7.999 E(NCS )=0.000 E(NOE )=25.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.983 E(kin)=5.266 temperature=0.362 | | Etotal =9.323 grad(E)=0.101 E(BOND)=11.557 E(ANGL)=11.178 | | E(DIHE)=4.753 E(IMPR)=4.050 E(VDW )=7.311 E(ELEC)=14.329 | | E(HARM)=0.000 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=1.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15134.900 E(kin)=1102.174 temperature=75.801 | | Etotal =-16237.074 grad(E)=14.127 E(BOND)=825.918 E(ANGL)=465.548 | | E(DIHE)=2262.338 E(IMPR)=115.928 E(VDW )=1336.102 E(ELEC)=-21279.368 | | E(HARM)=0.000 E(CDIH)=8.573 E(NCS )=0.000 E(NOE )=27.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.164 E(kin)=23.945 temperature=1.647 | | Etotal =79.238 grad(E)=0.346 E(BOND)=16.595 E(ANGL)=17.041 | | E(DIHE)=4.099 E(IMPR)=6.835 E(VDW )=35.023 E(ELEC)=74.155 | | E(HARM)=0.000 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=2.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00270 0.00241 -0.00587 ang. mom. [amu A/ps] : 5996.61369 -95268.92949 18583.40412 kin. ener. [Kcal/mol] : 0.01388 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15509.409 E(kin)=742.937 temperature=51.095 | | Etotal =-16252.345 grad(E)=13.921 E(BOND)=813.032 E(ANGL)=483.546 | | E(DIHE)=2255.568 E(IMPR)=122.498 E(VDW )=1318.032 E(ELEC)=-21277.643 | | E(HARM)=0.000 E(CDIH)=8.817 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15920.505 E(kin)=740.028 temperature=50.895 | | Etotal =-16660.534 grad(E)=11.382 E(BOND)=732.958 E(ANGL)=376.465 | | E(DIHE)=2258.188 E(IMPR)=98.210 E(VDW )=1323.641 E(ELEC)=-21483.761 | | E(HARM)=0.000 E(CDIH)=7.093 E(NCS )=0.000 E(NOE )=26.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15772.638 E(kin)=776.766 temperature=53.422 | | Etotal =-16549.404 grad(E)=11.837 E(BOND)=750.987 E(ANGL)=401.591 | | E(DIHE)=2257.963 E(IMPR)=100.540 E(VDW )=1302.323 E(ELEC)=-21394.795 | | E(HARM)=0.000 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=24.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.086 E(kin)=28.322 temperature=1.948 | | Etotal =102.301 grad(E)=0.560 E(BOND)=18.571 E(ANGL)=20.302 | | E(DIHE)=2.314 E(IMPR)=4.824 E(VDW )=13.229 E(ELEC)=66.004 | | E(HARM)=0.000 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=1.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15979.401 E(kin)=728.403 temperature=50.096 | | Etotal =-16707.804 grad(E)=11.033 E(BOND)=732.266 E(ANGL)=362.718 | | E(DIHE)=2257.476 E(IMPR)=96.406 E(VDW )=1466.380 E(ELEC)=-21658.789 | | E(HARM)=0.000 E(CDIH)=9.548 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15961.233 E(kin)=733.703 temperature=50.460 | | Etotal =-16694.936 grad(E)=11.166 E(BOND)=735.243 E(ANGL)=375.782 | | E(DIHE)=2256.491 E(IMPR)=96.881 E(VDW )=1402.347 E(ELEC)=-21597.231 | | E(HARM)=0.000 E(CDIH)=8.246 E(NCS )=0.000 E(NOE )=27.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.293 E(kin)=9.736 temperature=0.670 | | Etotal =14.615 grad(E)=0.217 E(BOND)=9.923 E(ANGL)=7.876 | | E(DIHE)=2.138 E(IMPR)=2.255 E(VDW )=47.610 E(ELEC)=57.904 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=1.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15866.936 E(kin)=755.234 temperature=51.941 | | Etotal =-16622.170 grad(E)=11.502 E(BOND)=743.115 E(ANGL)=388.687 | | E(DIHE)=2257.227 E(IMPR)=98.710 E(VDW )=1352.335 E(ELEC)=-21496.013 | | E(HARM)=0.000 E(CDIH)=7.815 E(NCS )=0.000 E(NOE )=25.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.800 E(kin)=30.200 temperature=2.077 | | Etotal =103.123 grad(E)=0.541 E(BOND)=16.842 E(ANGL)=20.091 | | E(DIHE)=2.346 E(IMPR)=4.186 E(VDW )=61.009 E(ELEC)=118.742 | | E(HARM)=0.000 E(CDIH)=0.953 E(NCS )=0.000 E(NOE )=1.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15971.964 E(kin)=725.309 temperature=49.883 | | Etotal =-16697.273 grad(E)=11.139 E(BOND)=728.152 E(ANGL)=379.636 | | E(DIHE)=2253.881 E(IMPR)=93.526 E(VDW )=1420.495 E(ELEC)=-21605.088 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15982.192 E(kin)=726.143 temperature=49.940 | | Etotal =-16708.335 grad(E)=11.100 E(BOND)=736.137 E(ANGL)=378.488 | | E(DIHE)=2255.720 E(IMPR)=92.670 E(VDW )=1459.360 E(ELEC)=-21664.072 | | E(HARM)=0.000 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=26.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.334 E(kin)=7.206 temperature=0.496 | | Etotal =8.351 grad(E)=0.128 E(BOND)=9.225 E(ANGL)=5.941 | | E(DIHE)=1.388 E(IMPR)=2.532 E(VDW )=24.875 E(ELEC)=31.942 | | E(HARM)=0.000 E(CDIH)=0.608 E(NCS )=0.000 E(NOE )=1.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15905.355 E(kin)=745.537 temperature=51.274 | | Etotal =-16650.892 grad(E)=11.368 E(BOND)=740.789 E(ANGL)=385.287 | | E(DIHE)=2256.725 E(IMPR)=96.697 E(VDW )=1388.010 E(ELEC)=-21552.033 | | E(HARM)=0.000 E(CDIH)=7.560 E(NCS )=0.000 E(NOE )=26.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.112 E(kin)=28.520 temperature=1.961 | | Etotal =93.610 grad(E)=0.486 E(BOND)=15.109 E(ANGL)=17.435 | | E(DIHE)=2.194 E(IMPR)=4.683 E(VDW )=72.340 E(ELEC)=126.556 | | E(HARM)=0.000 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=1.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15944.396 E(kin)=718.078 temperature=49.385 | | Etotal =-16662.473 grad(E)=11.358 E(BOND)=753.431 E(ANGL)=382.972 | | E(DIHE)=2253.019 E(IMPR)=100.201 E(VDW )=1381.256 E(ELEC)=-21564.906 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=25.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15964.705 E(kin)=723.601 temperature=49.765 | | Etotal =-16688.305 grad(E)=11.159 E(BOND)=734.287 E(ANGL)=378.611 | | E(DIHE)=2253.996 E(IMPR)=94.530 E(VDW )=1394.424 E(ELEC)=-21576.945 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=25.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.163 E(kin)=5.497 temperature=0.378 | | Etotal =11.737 grad(E)=0.086 E(BOND)=7.456 E(ANGL)=9.566 | | E(DIHE)=2.592 E(IMPR)=3.061 E(VDW )=12.639 E(ELEC)=14.246 | | E(HARM)=0.000 E(CDIH)=0.619 E(NCS )=0.000 E(NOE )=1.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15920.192 E(kin)=740.053 temperature=50.897 | | Etotal =-16660.245 grad(E)=11.316 E(BOND)=739.163 E(ANGL)=383.618 | | E(DIHE)=2256.043 E(IMPR)=96.155 E(VDW )=1389.613 E(ELEC)=-21558.261 | | E(HARM)=0.000 E(CDIH)=7.418 E(NCS )=0.000 E(NOE )=26.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.386 E(kin)=26.605 temperature=1.830 | | Etotal =82.879 grad(E)=0.433 E(BOND)=13.894 E(ANGL)=16.100 | | E(DIHE)=2.586 E(IMPR)=4.435 E(VDW )=63.027 E(ELEC)=110.360 | | E(HARM)=0.000 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=1.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : -0.00608 -0.00799 0.00455 ang. mom. [amu A/ps] : -8410.01732 20796.53710 23037.11132 kin. ener. [Kcal/mol] : 0.03540 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16297.762 E(kin)=364.711 temperature=25.083 | | Etotal =-16662.473 grad(E)=11.358 E(BOND)=753.431 E(ANGL)=382.972 | | E(DIHE)=2253.019 E(IMPR)=100.201 E(VDW )=1381.256 E(ELEC)=-21564.906 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=25.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16704.342 E(kin)=375.287 temperature=25.810 | | Etotal =-17079.629 grad(E)=7.887 E(BOND)=654.181 E(ANGL)=304.940 | | E(DIHE)=2247.925 E(IMPR)=75.005 E(VDW )=1430.559 E(ELEC)=-21824.341 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=26.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16556.925 E(kin)=412.944 temperature=28.400 | | Etotal =-16969.869 grad(E)=8.629 E(BOND)=664.543 E(ANGL)=323.197 | | E(DIHE)=2250.031 E(IMPR)=79.558 E(VDW )=1391.346 E(ELEC)=-21710.228 | | E(HARM)=0.000 E(CDIH)=6.565 E(NCS )=0.000 E(NOE )=25.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.823 E(kin)=27.884 temperature=1.918 | | Etotal =103.515 grad(E)=0.717 E(BOND)=15.690 E(ANGL)=21.040 | | E(DIHE)=1.073 E(IMPR)=5.024 E(VDW )=17.231 E(ELEC)=79.038 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=1.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16746.215 E(kin)=365.318 temperature=25.125 | | Etotal =-17111.533 grad(E)=7.553 E(BOND)=654.501 E(ANGL)=290.109 | | E(DIHE)=2252.679 E(IMPR)=78.174 E(VDW )=1499.650 E(ELEC)=-21919.239 | | E(HARM)=0.000 E(CDIH)=7.026 E(NCS )=0.000 E(NOE )=25.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16730.067 E(kin)=368.246 temperature=25.326 | | Etotal =-17098.314 grad(E)=7.770 E(BOND)=650.587 E(ANGL)=300.286 | | E(DIHE)=2250.586 E(IMPR)=74.450 E(VDW )=1485.558 E(ELEC)=-21892.303 | | E(HARM)=0.000 E(CDIH)=6.736 E(NCS )=0.000 E(NOE )=25.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.791 E(kin)=7.081 temperature=0.487 | | Etotal =11.166 grad(E)=0.224 E(BOND)=7.900 E(ANGL)=5.870 | | E(DIHE)=1.469 E(IMPR)=1.940 E(VDW )=24.320 E(ELEC)=34.893 | | E(HARM)=0.000 E(CDIH)=0.335 E(NCS )=0.000 E(NOE )=0.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16643.496 E(kin)=390.595 temperature=26.863 | | Etotal =-17034.092 grad(E)=8.200 E(BOND)=657.565 E(ANGL)=311.742 | | E(DIHE)=2250.309 E(IMPR)=77.004 E(VDW )=1438.452 E(ELEC)=-21801.266 | | E(HARM)=0.000 E(CDIH)=6.650 E(NCS )=0.000 E(NOE )=25.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.373 E(kin)=30.221 temperature=2.078 | | Etotal =97.696 grad(E)=0.683 E(BOND)=14.247 E(ANGL)=19.230 | | E(DIHE)=1.316 E(IMPR)=4.586 E(VDW )=51.606 E(ELEC)=109.636 | | E(HARM)=0.000 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=1.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16739.635 E(kin)=368.299 temperature=25.330 | | Etotal =-17107.934 grad(E)=7.647 E(BOND)=645.840 E(ANGL)=288.284 | | E(DIHE)=2251.177 E(IMPR)=76.048 E(VDW )=1438.768 E(ELEC)=-21841.791 | | E(HARM)=0.000 E(CDIH)=6.295 E(NCS )=0.000 E(NOE )=27.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16747.013 E(kin)=362.847 temperature=24.955 | | Etotal =-17109.860 grad(E)=7.681 E(BOND)=648.317 E(ANGL)=298.241 | | E(DIHE)=2251.374 E(IMPR)=75.579 E(VDW )=1464.950 E(ELEC)=-21881.498 | | E(HARM)=0.000 E(CDIH)=6.956 E(NCS )=0.000 E(NOE )=26.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.045 E(kin)=4.893 temperature=0.337 | | Etotal =6.045 grad(E)=0.133 E(BOND)=5.890 E(ANGL)=4.351 | | E(DIHE)=1.371 E(IMPR)=2.105 E(VDW )=18.501 E(ELEC)=24.038 | | E(HARM)=0.000 E(CDIH)=0.537 E(NCS )=0.000 E(NOE )=1.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16678.002 E(kin)=381.346 temperature=26.227 | | Etotal =-17059.348 grad(E)=8.027 E(BOND)=654.482 E(ANGL)=307.241 | | E(DIHE)=2250.664 E(IMPR)=76.529 E(VDW )=1447.285 E(ELEC)=-21828.010 | | E(HARM)=0.000 E(CDIH)=6.752 E(NCS )=0.000 E(NOE )=25.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.680 E(kin)=28.070 temperature=1.931 | | Etotal =87.470 grad(E)=0.613 E(BOND)=12.880 E(ANGL)=17.127 | | E(DIHE)=1.426 E(IMPR)=3.993 E(VDW )=45.228 E(ELEC)=98.166 | | E(HARM)=0.000 E(CDIH)=0.507 E(NCS )=0.000 E(NOE )=1.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16722.481 E(kin)=359.039 temperature=24.693 | | Etotal =-17081.520 grad(E)=7.996 E(BOND)=656.939 E(ANGL)=319.223 | | E(DIHE)=2247.969 E(IMPR)=77.639 E(VDW )=1423.958 E(ELEC)=-21836.616 | | E(HARM)=0.000 E(CDIH)=6.908 E(NCS )=0.000 E(NOE )=22.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16731.493 E(kin)=361.343 temperature=24.851 | | Etotal =-17092.836 grad(E)=7.764 E(BOND)=649.015 E(ANGL)=302.756 | | E(DIHE)=2248.496 E(IMPR)=76.955 E(VDW )=1424.544 E(ELEC)=-21825.669 | | E(HARM)=0.000 E(CDIH)=6.619 E(NCS )=0.000 E(NOE )=24.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.776 E(kin)=2.963 temperature=0.204 | | Etotal =6.497 grad(E)=0.099 E(BOND)=6.286 E(ANGL)=5.718 | | E(DIHE)=1.251 E(IMPR)=1.371 E(VDW )=5.038 E(ELEC)=8.399 | | E(HARM)=0.000 E(CDIH)=0.510 E(NCS )=0.000 E(NOE )=1.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16691.375 E(kin)=376.345 temperature=25.883 | | Etotal =-17067.720 grad(E)=7.961 E(BOND)=653.116 E(ANGL)=306.120 | | E(DIHE)=2250.122 E(IMPR)=76.636 E(VDW )=1441.600 E(ELEC)=-21827.425 | | E(HARM)=0.000 E(CDIH)=6.719 E(NCS )=0.000 E(NOE )=25.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.336 E(kin)=25.849 temperature=1.778 | | Etotal =77.195 grad(E)=0.546 E(BOND)=11.828 E(ANGL)=15.230 | | E(DIHE)=1.673 E(IMPR)=3.530 E(VDW )=40.466 E(ELEC)=85.124 | | E(HARM)=0.000 E(CDIH)=0.511 E(NCS )=0.000 E(NOE )=1.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34973 -5.73625 -23.63765 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.000000E+00 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end POWELL: number of degrees of freedom= 14634 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17081.520 grad(E)=7.996 E(BOND)=656.939 E(ANGL)=319.223 | | E(DIHE)=2247.969 E(IMPR)=77.639 E(VDW )=1423.958 E(ELEC)=-21836.616 | | E(HARM)=0.000 E(CDIH)=6.908 E(NCS )=0.000 E(NOE )=22.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17089.364 grad(E)=7.694 E(BOND)=653.305 E(ANGL)=315.845 | | E(DIHE)=2247.910 E(IMPR)=76.834 E(VDW )=1423.881 E(ELEC)=-21836.501 | | E(HARM)=0.000 E(CDIH)=6.901 E(NCS )=0.000 E(NOE )=22.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17146.258 grad(E)=5.317 E(BOND)=625.480 E(ANGL)=291.455 | | E(DIHE)=2247.420 E(IMPR)=72.248 E(VDW )=1423.275 E(ELEC)=-21835.473 | | E(HARM)=0.000 E(CDIH)=6.870 E(NCS )=0.000 E(NOE )=22.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17186.516 grad(E)=5.089 E(BOND)=597.491 E(ANGL)=274.802 | | E(DIHE)=2246.739 E(IMPR)=76.073 E(VDW )=1422.576 E(ELEC)=-21833.639 | | E(HARM)=0.000 E(CDIH)=6.953 E(NCS )=0.000 E(NOE )=22.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17194.911 grad(E)=8.127 E(BOND)=578.678 E(ANGL)=270.761 | | E(DIHE)=2246.473 E(IMPR)=91.595 E(VDW )=1421.436 E(ELEC)=-21833.270 | | E(HARM)=0.000 E(CDIH)=6.908 E(NCS )=0.000 E(NOE )=22.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17210.106 grad(E)=3.899 E(BOND)=584.422 E(ANGL)=271.387 | | E(DIHE)=2246.564 E(IMPR)=69.656 E(VDW )=1421.885 E(ELEC)=-21833.433 | | E(HARM)=0.000 E(CDIH)=6.917 E(NCS )=0.000 E(NOE )=22.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17231.996 grad(E)=2.554 E(BOND)=574.170 E(ANGL)=265.148 | | E(DIHE)=2246.658 E(IMPR)=65.952 E(VDW )=1421.118 E(ELEC)=-21834.389 | | E(HARM)=0.000 E(CDIH)=6.831 E(NCS )=0.000 E(NOE )=22.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17243.134 grad(E)=2.817 E(BOND)=569.470 E(ANGL)=260.539 | | E(DIHE)=2246.857 E(IMPR)=66.135 E(VDW )=1420.264 E(ELEC)=-21835.712 | | E(HARM)=0.000 E(CDIH)=6.760 E(NCS )=0.000 E(NOE )=22.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17245.675 grad(E)=5.499 E(BOND)=567.663 E(ANGL)=256.060 | | E(DIHE)=2247.493 E(IMPR)=74.570 E(VDW )=1418.854 E(ELEC)=-21839.910 | | E(HARM)=0.000 E(CDIH)=6.846 E(NCS )=0.000 E(NOE )=22.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17252.438 grad(E)=2.671 E(BOND)=567.488 E(ANGL)=257.492 | | E(DIHE)=2247.174 E(IMPR)=64.472 E(VDW )=1419.460 E(ELEC)=-21837.978 | | E(HARM)=0.000 E(CDIH)=6.799 E(NCS )=0.000 E(NOE )=22.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17263.791 grad(E)=2.017 E(BOND)=565.156 E(ANGL)=254.288 | | E(DIHE)=2247.242 E(IMPR)=62.805 E(VDW )=1418.429 E(ELEC)=-21841.402 | | E(HARM)=0.000 E(CDIH)=6.866 E(NCS )=0.000 E(NOE )=22.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17265.456 grad(E)=2.765 E(BOND)=565.145 E(ANGL)=253.243 | | E(DIHE)=2247.305 E(IMPR)=64.402 E(VDW )=1417.910 E(ELEC)=-21843.307 | | E(HARM)=0.000 E(CDIH)=6.920 E(NCS )=0.000 E(NOE )=22.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17278.293 grad(E)=2.691 E(BOND)=564.188 E(ANGL)=249.750 | | E(DIHE)=2247.223 E(IMPR)=63.740 E(VDW )=1416.431 E(ELEC)=-21849.688 | | E(HARM)=0.000 E(CDIH)=6.808 E(NCS )=0.000 E(NOE )=23.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17278.295 grad(E)=2.654 E(BOND)=564.163 E(ANGL)=249.773 | | E(DIHE)=2247.223 E(IMPR)=63.640 E(VDW )=1416.448 E(ELEC)=-21849.602 | | E(HARM)=0.000 E(CDIH)=6.809 E(NCS )=0.000 E(NOE )=23.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17289.394 grad(E)=2.428 E(BOND)=563.571 E(ANGL)=246.633 | | E(DIHE)=2247.924 E(IMPR)=63.610 E(VDW )=1414.936 E(ELEC)=-21856.118 | | E(HARM)=0.000 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=23.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17289.436 grad(E)=2.282 E(BOND)=563.446 E(ANGL)=246.712 | | E(DIHE)=2247.880 E(IMPR)=63.211 E(VDW )=1415.010 E(ELEC)=-21855.743 | | E(HARM)=0.000 E(CDIH)=6.533 E(NCS )=0.000 E(NOE )=23.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17300.793 grad(E)=1.820 E(BOND)=563.192 E(ANGL)=243.974 | | E(DIHE)=2247.980 E(IMPR)=62.045 E(VDW )=1413.403 E(ELEC)=-21861.478 | | E(HARM)=0.000 E(CDIH)=6.431 E(NCS )=0.000 E(NOE )=23.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17302.690 grad(E)=2.577 E(BOND)=564.385 E(ANGL)=243.125 | | E(DIHE)=2248.089 E(IMPR)=63.942 E(VDW )=1412.576 E(ELEC)=-21864.948 | | E(HARM)=0.000 E(CDIH)=6.383 E(NCS )=0.000 E(NOE )=23.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17314.922 grad(E)=3.225 E(BOND)=565.614 E(ANGL)=241.014 | | E(DIHE)=2248.191 E(IMPR)=65.759 E(VDW )=1409.813 E(ELEC)=-21875.765 | | E(HARM)=0.000 E(CDIH)=6.473 E(NCS )=0.000 E(NOE )=23.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17314.996 grad(E)=2.989 E(BOND)=565.342 E(ANGL)=241.011 | | E(DIHE)=2248.179 E(IMPR)=65.061 E(VDW )=1409.980 E(ELEC)=-21874.994 | | E(HARM)=0.000 E(CDIH)=6.463 E(NCS )=0.000 E(NOE )=23.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17324.136 grad(E)=2.939 E(BOND)=567.802 E(ANGL)=241.025 | | E(DIHE)=2248.486 E(IMPR)=65.335 E(VDW )=1407.802 E(ELEC)=-21885.304 | | E(HARM)=0.000 E(CDIH)=6.549 E(NCS )=0.000 E(NOE )=24.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-17324.783 grad(E)=2.256 E(BOND)=566.806 E(ANGL)=240.741 | | E(DIHE)=2248.411 E(IMPR)=63.635 E(VDW )=1408.174 E(ELEC)=-21883.202 | | E(HARM)=0.000 E(CDIH)=6.528 E(NCS )=0.000 E(NOE )=24.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-17333.135 grad(E)=1.448 E(BOND)=566.460 E(ANGL)=239.750 | | E(DIHE)=2248.346 E(IMPR)=61.827 E(VDW )=1407.256 E(ELEC)=-21887.432 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=24.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17335.878 grad(E)=1.819 E(BOND)=568.090 E(ANGL)=239.667 | | E(DIHE)=2248.307 E(IMPR)=62.399 E(VDW )=1406.563 E(ELEC)=-21891.600 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=24.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17339.581 grad(E)=2.913 E(BOND)=568.519 E(ANGL)=239.060 | | E(DIHE)=2247.914 E(IMPR)=64.489 E(VDW )=1405.570 E(ELEC)=-21895.954 | | E(HARM)=0.000 E(CDIH)=6.392 E(NCS )=0.000 E(NOE )=24.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-17340.731 grad(E)=1.866 E(BOND)=567.964 E(ANGL)=239.003 | | E(DIHE)=2248.032 E(IMPR)=62.175 E(VDW )=1405.850 E(ELEC)=-21894.531 | | E(HARM)=0.000 E(CDIH)=6.390 E(NCS )=0.000 E(NOE )=24.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17346.549 grad(E)=1.496 E(BOND)=567.282 E(ANGL)=238.166 | | E(DIHE)=2247.943 E(IMPR)=61.430 E(VDW )=1405.058 E(ELEC)=-21897.308 | | E(HARM)=0.000 E(CDIH)=6.422 E(NCS )=0.000 E(NOE )=24.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17346.789 grad(E)=1.809 E(BOND)=567.392 E(ANGL)=238.121 | | E(DIHE)=2247.927 E(IMPR)=61.965 E(VDW )=1404.892 E(ELEC)=-21897.996 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=24.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17353.824 grad(E)=1.665 E(BOND)=566.005 E(ANGL)=237.255 | | E(DIHE)=2247.841 E(IMPR)=61.651 E(VDW )=1404.289 E(ELEC)=-21901.776 | | E(HARM)=0.000 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=24.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17354.242 grad(E)=2.108 E(BOND)=565.961 E(ANGL)=237.291 | | E(DIHE)=2247.826 E(IMPR)=62.544 E(VDW )=1404.163 E(ELEC)=-21902.947 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=24.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17360.301 grad(E)=2.025 E(BOND)=565.186 E(ANGL)=237.653 | | E(DIHE)=2247.517 E(IMPR)=62.411 E(VDW )=1404.147 E(ELEC)=-21907.971 | | E(HARM)=0.000 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=24.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17360.521 grad(E)=1.673 E(BOND)=565.062 E(ANGL)=237.442 | | E(DIHE)=2247.561 E(IMPR)=61.702 E(VDW )=1404.114 E(ELEC)=-21907.180 | | E(HARM)=0.000 E(CDIH)=6.330 E(NCS )=0.000 E(NOE )=24.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17365.363 grad(E)=1.271 E(BOND)=563.997 E(ANGL)=237.158 | | E(DIHE)=2247.399 E(IMPR)=61.092 E(VDW )=1404.323 E(ELEC)=-21909.894 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=24.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17365.622 grad(E)=1.566 E(BOND)=564.032 E(ANGL)=237.245 | | E(DIHE)=2247.360 E(IMPR)=61.504 E(VDW )=1404.413 E(ELEC)=-21910.682 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17367.766 grad(E)=2.463 E(BOND)=563.755 E(ANGL)=237.203 | | E(DIHE)=2247.233 E(IMPR)=62.804 E(VDW )=1404.967 E(ELEC)=-21914.056 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=24.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-17368.564 grad(E)=1.528 E(BOND)=563.632 E(ANGL)=237.063 | | E(DIHE)=2247.272 E(IMPR)=61.235 E(VDW )=1404.753 E(ELEC)=-21912.902 | | E(HARM)=0.000 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=24.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17372.521 grad(E)=1.092 E(BOND)=563.090 E(ANGL)=236.680 | | E(DIHE)=2247.247 E(IMPR)=60.578 E(VDW )=1405.228 E(ELEC)=-21915.627 | | E(HARM)=0.000 E(CDIH)=6.299 E(NCS )=0.000 E(NOE )=23.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-17373.343 grad(E)=1.520 E(BOND)=563.144 E(ANGL)=236.721 | | E(DIHE)=2247.245 E(IMPR)=61.258 E(VDW )=1405.619 E(ELEC)=-21917.552 | | E(HARM)=0.000 E(CDIH)=6.345 E(NCS )=0.000 E(NOE )=23.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-17379.649 grad(E)=1.064 E(BOND)=563.304 E(ANGL)=236.467 | | E(DIHE)=2247.268 E(IMPR)=60.444 E(VDW )=1407.065 E(ELEC)=-21924.132 | | E(HARM)=0.000 E(CDIH)=6.258 E(NCS )=0.000 E(NOE )=23.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17380.435 grad(E)=1.403 E(BOND)=564.143 E(ANGL)=236.894 | | E(DIHE)=2247.308 E(IMPR)=60.922 E(VDW )=1407.895 E(ELEC)=-21927.403 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=23.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-17384.817 grad(E)=2.290 E(BOND)=565.337 E(ANGL)=237.084 | | E(DIHE)=2246.753 E(IMPR)=62.964 E(VDW )=1410.887 E(ELEC)=-21937.249 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=23.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17385.177 grad(E)=1.769 E(BOND)=564.754 E(ANGL)=236.843 | | E(DIHE)=2246.861 E(IMPR)=61.812 E(VDW )=1410.199 E(ELEC)=-21935.129 | | E(HARM)=0.000 E(CDIH)=5.995 E(NCS )=0.000 E(NOE )=23.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17388.970 grad(E)=1.725 E(BOND)=566.552 E(ANGL)=236.803 | | E(DIHE)=2246.557 E(IMPR)=61.477 E(VDW )=1412.807 E(ELEC)=-21942.473 | | E(HARM)=0.000 E(CDIH)=5.865 E(NCS )=0.000 E(NOE )=23.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17389.128 grad(E)=1.408 E(BOND)=566.083 E(ANGL)=236.712 | | E(DIHE)=2246.604 E(IMPR)=61.043 E(VDW )=1412.351 E(ELEC)=-21941.253 | | E(HARM)=0.000 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=23.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17392.431 grad(E)=1.150 E(BOND)=566.277 E(ANGL)=235.630 | | E(DIHE)=2246.577 E(IMPR)=60.616 E(VDW )=1413.651 E(ELEC)=-21944.537 | | E(HARM)=0.000 E(CDIH)=5.925 E(NCS )=0.000 E(NOE )=23.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17392.811 grad(E)=1.557 E(BOND)=566.646 E(ANGL)=235.276 | | E(DIHE)=2246.579 E(IMPR)=61.104 E(VDW )=1414.298 E(ELEC)=-21946.084 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17396.127 grad(E)=1.462 E(BOND)=567.386 E(ANGL)=234.345 | | E(DIHE)=2246.320 E(IMPR)=60.793 E(VDW )=1416.353 E(ELEC)=-21950.749 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=23.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17396.161 grad(E)=1.322 E(BOND)=567.243 E(ANGL)=234.382 | | E(DIHE)=2246.342 E(IMPR)=60.624 E(VDW )=1416.158 E(ELEC)=-21950.328 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=23.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17399.082 grad(E)=1.089 E(BOND)=567.197 E(ANGL)=234.384 | | E(DIHE)=2246.049 E(IMPR)=60.159 E(VDW )=1417.551 E(ELEC)=-21953.750 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=23.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17399.219 grad(E)=1.335 E(BOND)=567.315 E(ANGL)=234.476 | | E(DIHE)=2245.984 E(IMPR)=60.425 E(VDW )=1417.941 E(ELEC)=-21954.666 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=23.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17401.787 grad(E)=1.570 E(BOND)=567.149 E(ANGL)=235.318 | | E(DIHE)=2245.649 E(IMPR)=60.462 E(VDW )=1419.682 E(ELEC)=-21959.233 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=23.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17401.854 grad(E)=1.341 E(BOND)=567.091 E(ANGL)=235.143 | | E(DIHE)=2245.693 E(IMPR)=60.191 E(VDW )=1419.432 E(ELEC)=-21958.604 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=23.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17404.971 grad(E)=1.037 E(BOND)=566.458 E(ANGL)=235.484 | | E(DIHE)=2245.344 E(IMPR)=60.057 E(VDW )=1420.703 E(ELEC)=-21962.182 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=23.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17405.078 grad(E)=1.233 E(BOND)=566.447 E(ANGL)=235.649 | | E(DIHE)=2245.281 E(IMPR)=60.360 E(VDW )=1421.004 E(ELEC)=-21962.978 | | E(HARM)=0.000 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=23.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17408.596 grad(E)=0.898 E(BOND)=565.184 E(ANGL)=234.873 | | E(DIHE)=2245.235 E(IMPR)=60.223 E(VDW )=1422.138 E(ELEC)=-21965.451 | | E(HARM)=0.000 E(CDIH)=5.957 E(NCS )=0.000 E(NOE )=23.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17408.925 grad(E)=1.162 E(BOND)=565.042 E(ANGL)=234.795 | | E(DIHE)=2245.235 E(IMPR)=60.592 E(VDW )=1422.648 E(ELEC)=-21966.468 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=23.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17409.245 grad(E)=2.526 E(BOND)=564.359 E(ANGL)=233.945 | | E(DIHE)=2245.396 E(IMPR)=62.758 E(VDW )=1424.272 E(ELEC)=-21969.237 | | E(HARM)=0.000 E(CDIH)=5.886 E(NCS )=0.000 E(NOE )=23.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0002 ----------------------- | Etotal =-17410.719 grad(E)=1.205 E(BOND)=564.431 E(ANGL)=234.193 | | E(DIHE)=2245.313 E(IMPR)=60.556 E(VDW )=1423.471 E(ELEC)=-21967.924 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=23.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17412.782 grad(E)=0.826 E(BOND)=564.249 E(ANGL)=233.773 | | E(DIHE)=2245.268 E(IMPR)=60.041 E(VDW )=1424.400 E(ELEC)=-21969.794 | | E(HARM)=0.000 E(CDIH)=5.874 E(NCS )=0.000 E(NOE )=23.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17412.829 grad(E)=0.948 E(BOND)=564.304 E(ANGL)=233.752 | | E(DIHE)=2245.263 E(IMPR)=60.113 E(VDW )=1424.570 E(ELEC)=-21970.122 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=23.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17414.465 grad(E)=0.847 E(BOND)=564.637 E(ANGL)=233.585 | | E(DIHE)=2245.149 E(IMPR)=59.790 E(VDW )=1425.361 E(ELEC)=-21972.414 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=23.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17414.577 grad(E)=1.086 E(BOND)=564.835 E(ANGL)=233.583 | | E(DIHE)=2245.113 E(IMPR)=59.968 E(VDW )=1425.637 E(ELEC)=-21973.186 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=23.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17416.685 grad(E)=0.834 E(BOND)=565.580 E(ANGL)=233.204 | | E(DIHE)=2245.270 E(IMPR)=59.536 E(VDW )=1426.741 E(ELEC)=-21976.702 | | E(HARM)=0.000 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=23.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17416.779 grad(E)=1.011 E(BOND)=565.886 E(ANGL)=233.179 | | E(DIHE)=2245.314 E(IMPR)=59.671 E(VDW )=1427.040 E(ELEC)=-21977.615 | | E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=23.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-17419.193 grad(E)=0.849 E(BOND)=566.108 E(ANGL)=232.013 | | E(DIHE)=2245.462 E(IMPR)=59.572 E(VDW )=1428.401 E(ELEC)=-21980.602 | | E(HARM)=0.000 E(CDIH)=6.016 E(NCS )=0.000 E(NOE )=23.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17419.371 grad(E)=1.094 E(BOND)=566.361 E(ANGL)=231.722 | | E(DIHE)=2245.523 E(IMPR)=59.881 E(VDW )=1428.908 E(ELEC)=-21981.663 | | E(HARM)=0.000 E(CDIH)=6.008 E(NCS )=0.000 E(NOE )=23.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17420.497 grad(E)=1.793 E(BOND)=566.843 E(ANGL)=230.538 | | E(DIHE)=2245.617 E(IMPR)=60.866 E(VDW )=1431.069 E(ELEC)=-21985.444 | | E(HARM)=0.000 E(CDIH)=5.929 E(NCS )=0.000 E(NOE )=24.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17421.027 grad(E)=1.075 E(BOND)=566.513 E(ANGL)=230.856 | | E(DIHE)=2245.578 E(IMPR)=59.874 E(VDW )=1430.267 E(ELEC)=-21984.081 | | E(HARM)=0.000 E(CDIH)=5.954 E(NCS )=0.000 E(NOE )=24.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17422.904 grad(E)=0.756 E(BOND)=566.789 E(ANGL)=230.056 | | E(DIHE)=2245.621 E(IMPR)=59.637 E(VDW )=1431.736 E(ELEC)=-21986.825 | | E(HARM)=0.000 E(CDIH)=5.943 E(NCS )=0.000 E(NOE )=24.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17422.962 grad(E)=0.886 E(BOND)=566.932 E(ANGL)=229.940 | | E(DIHE)=2245.633 E(IMPR)=59.769 E(VDW )=1432.053 E(ELEC)=-21987.398 | | E(HARM)=0.000 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=24.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17424.800 grad(E)=0.670 E(BOND)=567.155 E(ANGL)=229.729 | | E(DIHE)=2245.593 E(IMPR)=59.392 E(VDW )=1433.487 E(ELEC)=-21990.419 | | E(HARM)=0.000 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-17425.148 grad(E)=0.947 E(BOND)=567.577 E(ANGL)=229.761 | | E(DIHE)=2245.579 E(IMPR)=59.515 E(VDW )=1434.468 E(ELEC)=-21992.418 | | E(HARM)=0.000 E(CDIH)=6.018 E(NCS )=0.000 E(NOE )=24.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17425.944 grad(E)=1.836 E(BOND)=567.520 E(ANGL)=229.961 | | E(DIHE)=2245.739 E(IMPR)=60.085 E(VDW )=1437.246 E(ELEC)=-21996.985 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=24.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17426.484 grad(E)=1.061 E(BOND)=567.405 E(ANGL)=229.792 | | E(DIHE)=2245.672 E(IMPR)=59.270 E(VDW )=1436.148 E(ELEC)=-21995.213 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=24.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17428.020 grad(E)=0.732 E(BOND)=566.853 E(ANGL)=229.704 | | E(DIHE)=2245.779 E(IMPR)=58.942 E(VDW )=1437.882 E(ELEC)=-21997.638 | | E(HARM)=0.000 E(CDIH)=5.937 E(NCS )=0.000 E(NOE )=24.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17428.055 grad(E)=0.840 E(BOND)=566.813 E(ANGL)=229.723 | | E(DIHE)=2245.801 E(IMPR)=59.016 E(VDW )=1438.192 E(ELEC)=-21998.062 | | E(HARM)=0.000 E(CDIH)=5.928 E(NCS )=0.000 E(NOE )=24.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17429.413 grad(E)=0.664 E(BOND)=566.037 E(ANGL)=229.392 | | E(DIHE)=2245.677 E(IMPR)=59.084 E(VDW )=1439.405 E(ELEC)=-21999.513 | | E(HARM)=0.000 E(CDIH)=5.943 E(NCS )=0.000 E(NOE )=24.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17429.634 grad(E)=0.935 E(BOND)=565.711 E(ANGL)=229.287 | | E(DIHE)=2245.607 E(IMPR)=59.456 E(VDW )=1440.148 E(ELEC)=-22000.379 | | E(HARM)=0.000 E(CDIH)=5.954 E(NCS )=0.000 E(NOE )=24.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17430.996 grad(E)=0.944 E(BOND)=565.176 E(ANGL)=229.180 | | E(DIHE)=2245.485 E(IMPR)=59.536 E(VDW )=1442.127 E(ELEC)=-22003.124 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=24.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17431.022 grad(E)=0.822 E(BOND)=565.202 E(ANGL)=229.167 | | E(DIHE)=2245.498 E(IMPR)=59.407 E(VDW )=1441.882 E(ELEC)=-22002.792 | | E(HARM)=0.000 E(CDIH)=6.018 E(NCS )=0.000 E(NOE )=24.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17432.428 grad(E)=0.610 E(BOND)=565.224 E(ANGL)=229.180 | | E(DIHE)=2245.531 E(IMPR)=59.244 E(VDW )=1443.231 E(ELEC)=-22005.438 | | E(HARM)=0.000 E(CDIH)=6.023 E(NCS )=0.000 E(NOE )=24.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17432.574 grad(E)=0.802 E(BOND)=565.377 E(ANGL)=229.273 | | E(DIHE)=2245.550 E(IMPR)=59.394 E(VDW )=1443.844 E(ELEC)=-22006.610 | | E(HARM)=0.000 E(CDIH)=6.027 E(NCS )=0.000 E(NOE )=24.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17433.377 grad(E)=1.372 E(BOND)=565.841 E(ANGL)=229.708 | | E(DIHE)=2245.550 E(IMPR)=59.724 E(VDW )=1445.766 E(ELEC)=-22010.428 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=24.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17433.587 grad(E)=0.908 E(BOND)=565.620 E(ANGL)=229.521 | | E(DIHE)=2245.547 E(IMPR)=59.301 E(VDW )=1445.155 E(ELEC)=-22009.234 | | E(HARM)=0.000 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=24.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17434.739 grad(E)=0.702 E(BOND)=565.875 E(ANGL)=229.708 | | E(DIHE)=2245.523 E(IMPR)=59.041 E(VDW )=1446.410 E(ELEC)=-22011.706 | | E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=24.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17434.761 grad(E)=0.799 E(BOND)=565.950 E(ANGL)=229.759 | | E(DIHE)=2245.521 E(IMPR)=59.097 E(VDW )=1446.612 E(ELEC)=-22012.096 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=24.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17435.995 grad(E)=0.612 E(BOND)=566.073 E(ANGL)=229.691 | | E(DIHE)=2245.440 E(IMPR)=58.883 E(VDW )=1447.673 E(ELEC)=-22014.140 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=24.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17436.174 grad(E)=0.841 E(BOND)=566.263 E(ANGL)=229.737 | | E(DIHE)=2245.401 E(IMPR)=59.036 E(VDW )=1448.273 E(ELEC)=-22015.266 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=24.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17437.085 grad(E)=1.248 E(BOND)=566.810 E(ANGL)=229.747 | | E(DIHE)=2245.118 E(IMPR)=59.564 E(VDW )=1450.113 E(ELEC)=-22018.837 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=24.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17437.217 grad(E)=0.894 E(BOND)=566.608 E(ANGL)=229.701 | | E(DIHE)=2245.190 E(IMPR)=59.171 E(VDW )=1449.622 E(ELEC)=-22017.902 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=24.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17438.478 grad(E)=0.597 E(BOND)=567.131 E(ANGL)=229.594 | | E(DIHE)=2245.037 E(IMPR)=59.178 E(VDW )=1451.115 E(ELEC)=-22020.902 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=24.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17438.535 grad(E)=0.717 E(BOND)=567.335 E(ANGL)=229.610 | | E(DIHE)=2244.999 E(IMPR)=59.332 E(VDW )=1451.517 E(ELEC)=-22021.693 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=24.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17439.687 grad(E)=0.566 E(BOND)=567.676 E(ANGL)=229.543 | | E(DIHE)=2245.051 E(IMPR)=59.284 E(VDW )=1452.848 E(ELEC)=-22024.373 | | E(HARM)=0.000 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=24.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17439.864 grad(E)=0.789 E(BOND)=568.021 E(ANGL)=229.590 | | E(DIHE)=2245.084 E(IMPR)=59.476 E(VDW )=1453.624 E(ELEC)=-22025.906 | | E(HARM)=0.000 E(CDIH)=5.894 E(NCS )=0.000 E(NOE )=24.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17440.713 grad(E)=1.067 E(BOND)=568.355 E(ANGL)=229.749 | | E(DIHE)=2244.962 E(IMPR)=59.663 E(VDW )=1455.859 E(ELEC)=-22029.542 | | E(HARM)=0.000 E(CDIH)=5.898 E(NCS )=0.000 E(NOE )=24.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17440.840 grad(E)=0.755 E(BOND)=568.202 E(ANGL)=229.664 | | E(DIHE)=2244.993 E(IMPR)=59.382 E(VDW )=1455.259 E(ELEC)=-22028.580 | | E(HARM)=0.000 E(CDIH)=5.896 E(NCS )=0.000 E(NOE )=24.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17441.977 grad(E)=0.624 E(BOND)=567.868 E(ANGL)=229.631 | | E(DIHE)=2245.002 E(IMPR)=59.019 E(VDW )=1456.805 E(ELEC)=-22030.608 | | E(HARM)=0.000 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=24.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17442.073 grad(E)=0.814 E(BOND)=567.832 E(ANGL)=229.679 | | E(DIHE)=2245.009 E(IMPR)=59.049 E(VDW )=1457.415 E(ELEC)=-22031.392 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=24.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17442.859 grad(E)=1.192 E(BOND)=567.416 E(ANGL)=229.723 | | E(DIHE)=2244.907 E(IMPR)=59.158 E(VDW )=1459.765 E(ELEC)=-22034.215 | | E(HARM)=0.000 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=24.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-17442.978 grad(E)=0.848 E(BOND)=567.476 E(ANGL)=229.679 | | E(DIHE)=2244.932 E(IMPR)=58.896 E(VDW )=1459.133 E(ELEC)=-22033.466 | | E(HARM)=0.000 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=24.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17444.108 grad(E)=0.581 E(BOND)=567.231 E(ANGL)=229.678 | | E(DIHE)=2244.724 E(IMPR)=58.752 E(VDW )=1460.968 E(ELEC)=-22035.830 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=24.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17444.182 grad(E)=0.720 E(BOND)=567.226 E(ANGL)=229.727 | | E(DIHE)=2244.660 E(IMPR)=58.861 E(VDW )=1461.582 E(ELEC)=-22036.607 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=24.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17445.270 grad(E)=0.565 E(BOND)=567.296 E(ANGL)=229.632 | | E(DIHE)=2244.568 E(IMPR)=58.707 E(VDW )=1463.421 E(ELEC)=-22039.304 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=24.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17445.342 grad(E)=0.714 E(BOND)=567.396 E(ANGL)=229.651 | | E(DIHE)=2244.542 E(IMPR)=58.802 E(VDW )=1464.043 E(ELEC)=-22040.203 | | E(HARM)=0.000 E(CDIH)=5.997 E(NCS )=0.000 E(NOE )=24.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17445.884 grad(E)=1.152 E(BOND)=567.710 E(ANGL)=229.385 | | E(DIHE)=2244.494 E(IMPR)=59.163 E(VDW )=1466.456 E(ELEC)=-22043.626 | | E(HARM)=0.000 E(CDIH)=6.061 E(NCS )=0.000 E(NOE )=24.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17446.083 grad(E)=0.722 E(BOND)=567.525 E(ANGL)=229.429 | | E(DIHE)=2244.508 E(IMPR)=58.794 E(VDW )=1465.625 E(ELEC)=-22042.459 | | E(HARM)=0.000 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=24.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17446.982 grad(E)=0.510 E(BOND)=567.392 E(ANGL)=229.147 | | E(DIHE)=2244.441 E(IMPR)=58.595 E(VDW )=1467.206 E(ELEC)=-22044.323 | | E(HARM)=0.000 E(CDIH)=6.072 E(NCS )=0.000 E(NOE )=24.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17447.025 grad(E)=0.620 E(BOND)=567.407 E(ANGL)=229.108 | | E(DIHE)=2244.425 E(IMPR)=58.643 E(VDW )=1467.639 E(ELEC)=-22044.828 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=24.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17447.948 grad(E)=0.557 E(BOND)=567.109 E(ANGL)=228.966 | | E(DIHE)=2244.399 E(IMPR)=58.493 E(VDW )=1469.241 E(ELEC)=-22046.717 | | E(HARM)=0.000 E(CDIH)=6.043 E(NCS )=0.000 E(NOE )=24.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17448.080 grad(E)=0.789 E(BOND)=567.055 E(ANGL)=228.958 | | E(DIHE)=2244.388 E(IMPR)=58.586 E(VDW )=1470.124 E(ELEC)=-22047.745 | | E(HARM)=0.000 E(CDIH)=6.024 E(NCS )=0.000 E(NOE )=24.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17448.764 grad(E)=0.958 E(BOND)=567.479 E(ANGL)=228.968 | | E(DIHE)=2244.350 E(IMPR)=58.795 E(VDW )=1472.541 E(ELEC)=-22051.481 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=24.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17448.861 grad(E)=0.681 E(BOND)=567.323 E(ANGL)=228.932 | | E(DIHE)=2244.358 E(IMPR)=58.554 E(VDW )=1471.907 E(ELEC)=-22050.511 | | E(HARM)=0.000 E(CDIH)=6.024 E(NCS )=0.000 E(NOE )=24.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17449.737 grad(E)=0.493 E(BOND)=567.788 E(ANGL)=228.731 | | E(DIHE)=2244.389 E(IMPR)=58.538 E(VDW )=1473.107 E(ELEC)=-22052.945 | | E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=24.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-17450.015 grad(E)=0.713 E(BOND)=568.413 E(ANGL)=228.657 | | E(DIHE)=2244.423 E(IMPR)=58.756 E(VDW )=1474.277 E(ELEC)=-22055.283 | | E(HARM)=0.000 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=24.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17450.431 grad(E)=1.271 E(BOND)=569.149 E(ANGL)=228.432 | | E(DIHE)=2244.605 E(IMPR)=59.138 E(VDW )=1476.581 E(ELEC)=-22059.152 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=24.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-17450.719 grad(E)=0.727 E(BOND)=568.795 E(ANGL)=228.478 | | E(DIHE)=2244.532 E(IMPR)=58.663 E(VDW )=1475.675 E(ELEC)=-22057.646 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=24.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17451.603 grad(E)=0.554 E(BOND)=568.650 E(ANGL)=228.209 | | E(DIHE)=2244.664 E(IMPR)=58.508 E(VDW )=1477.005 E(ELEC)=-22059.372 | | E(HARM)=0.000 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=24.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17451.664 grad(E)=0.699 E(BOND)=568.669 E(ANGL)=228.161 | | E(DIHE)=2244.710 E(IMPR)=58.573 E(VDW )=1477.466 E(ELEC)=-22059.962 | | E(HARM)=0.000 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=24.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17452.313 grad(E)=0.916 E(BOND)=568.342 E(ANGL)=228.031 | | E(DIHE)=2244.787 E(IMPR)=58.720 E(VDW )=1479.092 E(ELEC)=-22061.927 | | E(HARM)=0.000 E(CDIH)=6.057 E(NCS )=0.000 E(NOE )=24.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17452.363 grad(E)=0.707 E(BOND)=568.378 E(ANGL)=228.039 | | E(DIHE)=2244.770 E(IMPR)=58.561 E(VDW )=1478.745 E(ELEC)=-22061.514 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=24.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17453.233 grad(E)=0.512 E(BOND)=568.282 E(ANGL)=228.169 | | E(DIHE)=2244.770 E(IMPR)=58.386 E(VDW )=1479.967 E(ELEC)=-22063.425 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=24.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17453.290 grad(E)=0.634 E(BOND)=568.315 E(ANGL)=228.253 | | E(DIHE)=2244.773 E(IMPR)=58.440 E(VDW )=1480.377 E(ELEC)=-22064.056 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=24.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17454.203 grad(E)=0.543 E(BOND)=568.535 E(ANGL)=228.317 | | E(DIHE)=2244.867 E(IMPR)=58.410 E(VDW )=1481.539 E(ELEC)=-22066.454 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=24.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17454.241 grad(E)=0.661 E(BOND)=568.636 E(ANGL)=228.366 | | E(DIHE)=2244.893 E(IMPR)=58.505 E(VDW )=1481.837 E(ELEC)=-22067.058 | | E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=24.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17455.022 grad(E)=0.944 E(BOND)=568.720 E(ANGL)=228.272 | | E(DIHE)=2244.941 E(IMPR)=58.780 E(VDW )=1483.304 E(ELEC)=-22069.528 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=24.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17455.048 grad(E)=0.795 E(BOND)=568.676 E(ANGL)=228.266 | | E(DIHE)=2244.933 E(IMPR)=58.650 E(VDW )=1483.078 E(ELEC)=-22069.154 | | E(HARM)=0.000 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=24.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17455.755 grad(E)=0.674 E(BOND)=568.618 E(ANGL)=228.222 | | E(DIHE)=2244.949 E(IMPR)=58.541 E(VDW )=1484.357 E(ELEC)=-22070.858 | | E(HARM)=0.000 E(CDIH)=5.973 E(NCS )=0.000 E(NOE )=24.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17455.766 grad(E)=0.594 E(BOND)=568.608 E(ANGL)=228.216 | | E(DIHE)=2244.946 E(IMPR)=58.494 E(VDW )=1484.215 E(ELEC)=-22070.671 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=24.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17456.384 grad(E)=0.435 E(BOND)=568.356 E(ANGL)=228.098 | | E(DIHE)=2244.907 E(IMPR)=58.388 E(VDW )=1484.835 E(ELEC)=-22071.379 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=24.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-17456.643 grad(E)=0.632 E(BOND)=568.203 E(ANGL)=228.051 | | E(DIHE)=2244.864 E(IMPR)=58.471 E(VDW )=1485.584 E(ELEC)=-22072.218 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=24.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17457.058 grad(E)=1.060 E(BOND)=568.390 E(ANGL)=228.128 | | E(DIHE)=2244.633 E(IMPR)=58.982 E(VDW )=1487.035 E(ELEC)=-22074.640 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=24.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-17457.218 grad(E)=0.661 E(BOND)=568.279 E(ANGL)=228.072 | | E(DIHE)=2244.711 E(IMPR)=58.587 E(VDW )=1486.529 E(ELEC)=-22073.806 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=24.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17457.966 grad(E)=0.470 E(BOND)=568.607 E(ANGL)=228.286 | | E(DIHE)=2244.618 E(IMPR)=58.472 E(VDW )=1487.513 E(ELEC)=-22075.870 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=24.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17458.042 grad(E)=0.606 E(BOND)=568.816 E(ANGL)=228.422 | | E(DIHE)=2244.580 E(IMPR)=58.547 E(VDW )=1487.945 E(ELEC)=-22076.762 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=24.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17458.720 grad(E)=0.661 E(BOND)=569.176 E(ANGL)=228.694 | | E(DIHE)=2244.585 E(IMPR)=58.480 E(VDW )=1489.080 E(ELEC)=-22079.116 | | E(HARM)=0.000 E(CDIH)=5.954 E(NCS )=0.000 E(NOE )=24.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17458.721 grad(E)=0.654 E(BOND)=569.170 E(ANGL)=228.690 | | E(DIHE)=2244.585 E(IMPR)=58.475 E(VDW )=1489.067 E(ELEC)=-22079.089 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=24.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17459.438 grad(E)=0.543 E(BOND)=569.312 E(ANGL)=228.845 | | E(DIHE)=2244.438 E(IMPR)=58.415 E(VDW )=1490.182 E(ELEC)=-22080.999 | | E(HARM)=0.000 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=24.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17459.440 grad(E)=0.574 E(BOND)=569.330 E(ANGL)=228.860 | | E(DIHE)=2244.429 E(IMPR)=58.434 E(VDW )=1490.250 E(ELEC)=-22081.113 | | E(HARM)=0.000 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=24.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17460.144 grad(E)=0.463 E(BOND)=569.331 E(ANGL)=228.760 | | E(DIHE)=2244.364 E(IMPR)=58.327 E(VDW )=1491.197 E(ELEC)=-22082.512 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=24.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17460.207 grad(E)=0.602 E(BOND)=569.389 E(ANGL)=228.757 | | E(DIHE)=2244.340 E(IMPR)=58.397 E(VDW )=1491.583 E(ELEC)=-22083.073 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=24.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17460.696 grad(E)=0.940 E(BOND)=569.717 E(ANGL)=228.741 | | E(DIHE)=2244.429 E(IMPR)=58.495 E(VDW )=1492.982 E(ELEC)=-22085.462 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=24.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-17460.769 grad(E)=0.674 E(BOND)=569.592 E(ANGL)=228.719 | | E(DIHE)=2244.404 E(IMPR)=58.335 E(VDW )=1492.606 E(ELEC)=-22084.828 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=24.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17461.357 grad(E)=0.503 E(BOND)=569.911 E(ANGL)=228.774 | | E(DIHE)=2244.497 E(IMPR)=58.199 E(VDW )=1493.645 E(ELEC)=-22086.763 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=24.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17461.358 grad(E)=0.525 E(BOND)=569.931 E(ANGL)=228.781 | | E(DIHE)=2244.501 E(IMPR)=58.208 E(VDW )=1493.694 E(ELEC)=-22086.851 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=24.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17461.891 grad(E)=0.402 E(BOND)=569.935 E(ANGL)=228.724 | | E(DIHE)=2244.517 E(IMPR)=58.183 E(VDW )=1494.344 E(ELEC)=-22087.957 | | E(HARM)=0.000 E(CDIH)=5.900 E(NCS )=0.000 E(NOE )=24.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-17462.067 grad(E)=0.604 E(BOND)=570.045 E(ANGL)=228.738 | | E(DIHE)=2244.535 E(IMPR)=58.316 E(VDW )=1495.000 E(ELEC)=-22089.052 | | E(HARM)=0.000 E(CDIH)=5.872 E(NCS )=0.000 E(NOE )=24.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17462.384 grad(E)=0.885 E(BOND)=569.949 E(ANGL)=228.717 | | E(DIHE)=2244.571 E(IMPR)=58.514 E(VDW )=1496.326 E(ELEC)=-22090.813 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=24.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-17462.524 grad(E)=0.542 E(BOND)=569.933 E(ANGL)=228.691 | | E(DIHE)=2244.557 E(IMPR)=58.284 E(VDW )=1495.849 E(ELEC)=-22090.188 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=24.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17463.098 grad(E)=0.380 E(BOND)=569.468 E(ANGL)=228.576 | | E(DIHE)=2244.530 E(IMPR)=58.166 E(VDW )=1496.505 E(ELEC)=-22090.708 | | E(HARM)=0.000 E(CDIH)=5.896 E(NCS )=0.000 E(NOE )=24.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17463.243 grad(E)=0.535 E(BOND)=569.190 E(ANGL)=228.550 | | E(DIHE)=2244.510 E(IMPR)=58.205 E(VDW )=1497.050 E(ELEC)=-22091.131 | | E(HARM)=0.000 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=24.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17463.707 grad(E)=0.800 E(BOND)=568.916 E(ANGL)=228.671 | | E(DIHE)=2244.484 E(IMPR)=58.317 E(VDW )=1498.220 E(ELEC)=-22092.639 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=24.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-17463.753 grad(E)=0.607 E(BOND)=568.951 E(ANGL)=228.624 | | E(DIHE)=2244.489 E(IMPR)=58.191 E(VDW )=1497.946 E(ELEC)=-22092.291 | | E(HARM)=0.000 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=24.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17464.329 grad(E)=0.440 E(BOND)=569.063 E(ANGL)=228.692 | | E(DIHE)=2244.583 E(IMPR)=58.117 E(VDW )=1498.818 E(ELEC)=-22093.871 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=24.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17464.339 grad(E)=0.494 E(BOND)=569.098 E(ANGL)=228.715 | | E(DIHE)=2244.597 E(IMPR)=58.146 E(VDW )=1498.949 E(ELEC)=-22094.104 | | E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=24.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17464.795 grad(E)=0.498 E(BOND)=569.249 E(ANGL)=228.710 | | E(DIHE)=2244.631 E(IMPR)=58.156 E(VDW )=1499.595 E(ELEC)=-22095.378 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=24.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17464.811 grad(E)=0.597 E(BOND)=569.301 E(ANGL)=228.720 | | E(DIHE)=2244.639 E(IMPR)=58.212 E(VDW )=1499.742 E(ELEC)=-22095.663 | | E(HARM)=0.000 E(CDIH)=5.883 E(NCS )=0.000 E(NOE )=24.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17465.274 grad(E)=0.513 E(BOND)=569.493 E(ANGL)=228.738 | | E(DIHE)=2244.604 E(IMPR)=58.139 E(VDW )=1500.555 E(ELEC)=-22097.032 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=24.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17465.274 grad(E)=0.503 E(BOND)=569.487 E(ANGL)=228.737 | | E(DIHE)=2244.605 E(IMPR)=58.135 E(VDW )=1500.538 E(ELEC)=-22097.004 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=24.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17465.713 grad(E)=0.399 E(BOND)=569.449 E(ANGL)=228.579 | | E(DIHE)=2244.616 E(IMPR)=58.103 E(VDW )=1501.068 E(ELEC)=-22097.738 | | E(HARM)=0.000 E(CDIH)=5.874 E(NCS )=0.000 E(NOE )=24.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17465.776 grad(E)=0.543 E(BOND)=569.469 E(ANGL)=228.521 | | E(DIHE)=2244.623 E(IMPR)=58.186 E(VDW )=1501.363 E(ELEC)=-22098.139 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=24.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17466.186 grad(E)=0.656 E(BOND)=569.572 E(ANGL)=228.394 | | E(DIHE)=2244.701 E(IMPR)=58.224 E(VDW )=1502.178 E(ELEC)=-22099.469 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=24.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17466.200 grad(E)=0.549 E(BOND)=569.541 E(ANGL)=228.404 | | E(DIHE)=2244.689 E(IMPR)=58.168 E(VDW )=1502.051 E(ELEC)=-22099.264 | | E(HARM)=0.000 E(CDIH)=5.865 E(NCS )=0.000 E(NOE )=24.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17466.650 grad(E)=0.440 E(BOND)=569.835 E(ANGL)=228.568 | | E(DIHE)=2244.745 E(IMPR)=57.997 E(VDW )=1502.782 E(ELEC)=-22100.842 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=24.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17466.653 grad(E)=0.470 E(BOND)=569.866 E(ANGL)=228.586 | | E(DIHE)=2244.749 E(IMPR)=58.003 E(VDW )=1502.842 E(ELEC)=-22100.969 | | E(HARM)=0.000 E(CDIH)=5.907 E(NCS )=0.000 E(NOE )=24.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17467.121 grad(E)=0.347 E(BOND)=570.084 E(ANGL)=228.832 | | E(DIHE)=2244.770 E(IMPR)=57.790 E(VDW )=1503.444 E(ELEC)=-22102.361 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=24.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-17467.209 grad(E)=0.472 E(BOND)=570.295 E(ANGL)=229.036 | | E(DIHE)=2244.786 E(IMPR)=57.748 E(VDW )=1503.847 E(ELEC)=-22103.276 | | E(HARM)=0.000 E(CDIH)=5.972 E(NCS )=0.000 E(NOE )=24.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-17467.521 grad(E)=0.826 E(BOND)=570.232 E(ANGL)=229.128 | | E(DIHE)=2244.663 E(IMPR)=57.948 E(VDW )=1504.836 E(ELEC)=-22104.661 | | E(HARM)=0.000 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=24.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-17467.595 grad(E)=0.561 E(BOND)=570.219 E(ANGL)=229.078 | | E(DIHE)=2244.699 E(IMPR)=57.777 E(VDW )=1504.531 E(ELEC)=-22104.240 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=24.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17467.996 grad(E)=0.446 E(BOND)=570.031 E(ANGL)=228.962 | | E(DIHE)=2244.630 E(IMPR)=57.721 E(VDW )=1505.178 E(ELEC)=-22104.833 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=24.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17467.997 grad(E)=0.463 E(BOND)=570.027 E(ANGL)=228.960 | | E(DIHE)=2244.627 E(IMPR)=57.728 E(VDW )=1505.204 E(ELEC)=-22104.857 | | E(HARM)=0.000 E(CDIH)=5.873 E(NCS )=0.000 E(NOE )=24.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17468.343 grad(E)=0.402 E(BOND)=569.910 E(ANGL)=228.728 | | E(DIHE)=2244.665 E(IMPR)=57.675 E(VDW )=1505.597 E(ELEC)=-22105.262 | | E(HARM)=0.000 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=24.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17468.373 grad(E)=0.523 E(BOND)=569.886 E(ANGL)=228.649 | | E(DIHE)=2244.680 E(IMPR)=57.722 E(VDW )=1505.755 E(ELEC)=-22105.421 | | E(HARM)=0.000 E(CDIH)=5.878 E(NCS )=0.000 E(NOE )=24.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17468.782 grad(E)=0.393 E(BOND)=569.937 E(ANGL)=228.413 | | E(DIHE)=2244.752 E(IMPR)=57.677 E(VDW )=1506.285 E(ELEC)=-22106.275 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=24.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17468.786 grad(E)=0.425 E(BOND)=569.952 E(ANGL)=228.396 | | E(DIHE)=2244.759 E(IMPR)=57.693 E(VDW )=1506.338 E(ELEC)=-22106.358 | | E(HARM)=0.000 E(CDIH)=5.919 E(NCS )=0.000 E(NOE )=24.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17469.172 grad(E)=0.327 E(BOND)=569.938 E(ANGL)=228.464 | | E(DIHE)=2244.761 E(IMPR)=57.668 E(VDW )=1506.708 E(ELEC)=-22107.156 | | E(HARM)=0.000 E(CDIH)=5.912 E(NCS )=0.000 E(NOE )=24.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-17469.251 grad(E)=0.459 E(BOND)=569.983 E(ANGL)=228.549 | | E(DIHE)=2244.764 E(IMPR)=57.739 E(VDW )=1506.972 E(ELEC)=-22107.714 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=24.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17469.470 grad(E)=0.771 E(BOND)=569.874 E(ANGL)=228.873 | | E(DIHE)=2244.781 E(IMPR)=57.679 E(VDW )=1507.542 E(ELEC)=-22108.639 | | E(HARM)=0.000 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=24.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-17469.556 grad(E)=0.488 E(BOND)=569.883 E(ANGL)=228.743 | | E(DIHE)=2244.774 E(IMPR)=57.591 E(VDW )=1507.342 E(ELEC)=-22108.319 | | E(HARM)=0.000 E(CDIH)=5.869 E(NCS )=0.000 E(NOE )=24.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17469.915 grad(E)=0.360 E(BOND)=569.696 E(ANGL)=228.783 | | E(DIHE)=2244.748 E(IMPR)=57.460 E(VDW )=1507.620 E(ELEC)=-22108.628 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=24.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17469.928 grad(E)=0.423 E(BOND)=569.670 E(ANGL)=228.801 | | E(DIHE)=2244.742 E(IMPR)=57.470 E(VDW )=1507.683 E(ELEC)=-22108.696 | | E(HARM)=0.000 E(CDIH)=5.832 E(NCS )=0.000 E(NOE )=24.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17470.302 grad(E)=0.320 E(BOND)=569.602 E(ANGL)=228.736 | | E(DIHE)=2244.727 E(IMPR)=57.357 E(VDW )=1507.881 E(ELEC)=-22109.007 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=24.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17470.359 grad(E)=0.430 E(BOND)=569.611 E(ANGL)=228.730 | | E(DIHE)=2244.719 E(IMPR)=57.363 E(VDW )=1507.997 E(ELEC)=-22109.183 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=24.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17470.563 grad(E)=0.790 E(BOND)=569.947 E(ANGL)=228.890 | | E(DIHE)=2244.750 E(IMPR)=57.442 E(VDW )=1508.331 E(ELEC)=-22110.298 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=24.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-17470.642 grad(E)=0.504 E(BOND)=569.805 E(ANGL)=228.818 | | E(DIHE)=2244.739 E(IMPR)=57.313 E(VDW )=1508.213 E(ELEC)=-22109.914 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=24.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17470.982 grad(E)=0.343 E(BOND)=570.099 E(ANGL)=228.932 | | E(DIHE)=2244.734 E(IMPR)=57.244 E(VDW )=1508.405 E(ELEC)=-22110.751 | | E(HARM)=0.000 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=24.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17470.996 grad(E)=0.405 E(BOND)=570.192 E(ANGL)=228.972 | | E(DIHE)=2244.734 E(IMPR)=57.265 E(VDW )=1508.455 E(ELEC)=-22110.964 | | E(HARM)=0.000 E(CDIH)=5.829 E(NCS )=0.000 E(NOE )=24.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17471.299 grad(E)=0.355 E(BOND)=570.310 E(ANGL)=228.915 | | E(DIHE)=2244.668 E(IMPR)=57.279 E(VDW )=1508.541 E(ELEC)=-22111.350 | | E(HARM)=0.000 E(CDIH)=5.829 E(NCS )=0.000 E(NOE )=24.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17471.335 grad(E)=0.482 E(BOND)=570.392 E(ANGL)=228.904 | | E(DIHE)=2244.636 E(IMPR)=57.351 E(VDW )=1508.584 E(ELEC)=-22111.536 | | E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=24.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17471.628 grad(E)=0.443 E(BOND)=570.548 E(ANGL)=228.749 | | E(DIHE)=2244.596 E(IMPR)=57.311 E(VDW )=1508.659 E(ELEC)=-22111.814 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=24.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17471.633 grad(E)=0.391 E(BOND)=570.520 E(ANGL)=228.761 | | E(DIHE)=2244.601 E(IMPR)=57.292 E(VDW )=1508.650 E(ELEC)=-22111.781 | | E(HARM)=0.000 E(CDIH)=5.837 E(NCS )=0.000 E(NOE )=24.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17471.935 grad(E)=0.299 E(BOND)=570.378 E(ANGL)=228.577 | | E(DIHE)=2244.622 E(IMPR)=57.228 E(VDW )=1508.698 E(ELEC)=-22111.750 | | E(HARM)=0.000 E(CDIH)=5.837 E(NCS )=0.000 E(NOE )=24.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-17472.008 grad(E)=0.430 E(BOND)=570.312 E(ANGL)=228.459 | | E(DIHE)=2244.640 E(IMPR)=57.262 E(VDW )=1508.739 E(ELEC)=-22111.724 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=24.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17472.286 grad(E)=0.561 E(BOND)=570.237 E(ANGL)=228.497 | | E(DIHE)=2244.527 E(IMPR)=57.323 E(VDW )=1508.904 E(ELEC)=-22112.040 | | E(HARM)=0.000 E(CDIH)=5.829 E(NCS )=0.000 E(NOE )=24.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-17472.306 grad(E)=0.443 E(BOND)=570.238 E(ANGL)=228.479 | | E(DIHE)=2244.550 E(IMPR)=57.261 E(VDW )=1508.868 E(ELEC)=-22111.975 | | E(HARM)=0.000 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=24.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17472.630 grad(E)=0.368 E(BOND)=570.256 E(ANGL)=228.576 | | E(DIHE)=2244.490 E(IMPR)=57.243 E(VDW )=1509.006 E(ELEC)=-22112.457 | | E(HARM)=0.000 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=24.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17472.633 grad(E)=0.400 E(BOND)=570.264 E(ANGL)=228.590 | | E(DIHE)=2244.485 E(IMPR)=57.258 E(VDW )=1509.020 E(ELEC)=-22112.504 | | E(HARM)=0.000 E(CDIH)=5.837 E(NCS )=0.000 E(NOE )=24.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17472.919 grad(E)=0.380 E(BOND)=570.294 E(ANGL)=228.609 | | E(DIHE)=2244.422 E(IMPR)=57.252 E(VDW )=1509.110 E(ELEC)=-22112.881 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=24.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17472.924 grad(E)=0.425 E(BOND)=570.307 E(ANGL)=228.617 | | E(DIHE)=2244.414 E(IMPR)=57.271 E(VDW )=1509.123 E(ELEC)=-22112.932 | | E(HARM)=0.000 E(CDIH)=5.870 E(NCS )=0.000 E(NOE )=24.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17473.132 grad(E)=0.542 E(BOND)=570.182 E(ANGL)=228.435 | | E(DIHE)=2244.345 E(IMPR)=57.379 E(VDW )=1509.231 E(ELEC)=-22113.015 | | E(HARM)=0.000 E(CDIH)=5.894 E(NCS )=0.000 E(NOE )=24.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-17473.150 grad(E)=0.415 E(BOND)=570.199 E(ANGL)=228.469 | | E(DIHE)=2244.360 E(IMPR)=57.308 E(VDW )=1509.206 E(ELEC)=-22112.997 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.432 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.222 E(NOE)= 2.454 ========== spectrum 1 restraint 1199 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 3.974 NOE= 0.00 (- 0.00/+ 3.75) Delta= -0.224 E(NOE)= 2.499 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 2 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 2 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 9 ========== set-i-atoms 5 GLY HA1 set-j-atoms 6 GLU HN R= 3.129 NOE= 0.00 (- 0.00/+ 2.99) Delta= -0.139 E(NOE)= 0.963 ========== spectrum 1 restraint 32 ========== set-i-atoms 18 SER HA set-j-atoms 20 LYS HN R= 3.934 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.104 E(NOE)= 0.536 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 3.965 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.175 E(NOE)= 1.527 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.015 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.185 E(NOE)= 1.709 ========== spectrum 1 restraint 94 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.601 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.181 E(NOE)= 1.644 ========== spectrum 1 restraint 97 ========== set-i-atoms 73 ASP HA set-j-atoms 75 ASN HN R= 3.968 NOE= 0.00 (- 0.00/+ 3.86) Delta= -0.108 E(NOE)= 0.580 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.432 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.222 E(NOE)= 2.454 ========== spectrum 1 restraint 574 ========== set-i-atoms 17 LYS HA set-j-atoms 20 LYS HN R= 4.446 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.126 E(NOE)= 0.800 ========== spectrum 1 restraint 579 ========== set-i-atoms 20 LYS HB1 set-j-atoms 21 SER HN R= 4.187 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.147 E(NOE)= 1.079 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.368 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.138 E(NOE)= 0.953 ========== spectrum 1 restraint 943 ========== set-i-atoms 7 VAL HG11 7 VAL HG12 7 VAL HG13 set-j-atoms 88 ARG HG2 R= 7.960 NOE= 0.00 (- 0.00/+ 7.84) Delta= -0.120 E(NOE)= 0.718 ========== spectrum 1 restraint 978 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HB1 23 GLU HB2 R= 6.399 NOE= 0.00 (- 0.00/+ 6.22) Delta= -0.179 E(NOE)= 1.608 ========== spectrum 1 restraint 1199 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 3.974 NOE= 0.00 (- 0.00/+ 3.75) Delta= -0.224 E(NOE)= 2.499 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 13 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 13 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 13.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.192047E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 ======================================== 77 GLU N 77 GLU CA 77 GLU C 78 ASP N Dihedral= 175.177 Energy= 0.008 C= 1.000 Equil= 160.000 Delta= -5.177 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 1 RMS deviation= 0.819 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.819259 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 20 C | 21 N ) 1.254 1.329 -0.075 1.409 250.000 ( 33 C | 34 N ) 1.263 1.329 -0.066 1.100 250.000 ( 36 N | 36 CA ) 1.404 1.458 -0.054 0.736 250.000 ( 56 C | 57 N ) 1.267 1.329 -0.062 0.972 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188352E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 N | 3 CA | 3 C ) 105.980 111.140 -5.159 2.027 250.000 ( 20 CA | 20 CB | 20 HB1 ) 104.265 109.283 -5.018 0.383 50.000 ( 20 C | 21 N | 21 HN ) 114.065 119.249 -5.184 0.409 50.000 ( 35 C | 36 N | 36 HN ) 124.539 119.249 5.290 0.426 50.000 ( 40 N | 40 CA | 40 C ) 105.902 111.140 -5.237 2.089 250.000 ( 55 CG | 55 CD | 55 HD2 ) 102.872 108.724 -5.852 0.522 50.000 ( 55 CE | 55 NZ | 55 HZ3 ) 114.820 109.469 5.350 0.436 50.000 ( 57 HH11| 57 NH1 | 57 HH12) 113.217 120.002 -6.785 0.701 50.000 ( 76 HG | 76 CG | 76 CD1 ) 101.585 108.128 -6.543 0.652 50.000 ( 88 N | 88 CA | 88 CB ) 116.633 110.476 6.157 2.887 250.000 ( 89 N | 89 CA | 89 C ) 105.324 111.140 -5.816 2.576 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 11 RMS deviation= 1.096 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09580 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 11.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) 174.323 180.000 5.677 0.982 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.483 180.000 -5.517 0.927 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -172.184 180.000 -7.816 1.861 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.809 180.000 5.191 0.821 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 171.542 180.000 8.458 2.179 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 174.969 180.000 5.031 0.771 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -174.831 180.000 -5.169 0.814 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -174.566 180.000 -5.434 0.900 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -173.840 180.000 -6.160 1.156 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.963 180.000 5.037 0.773 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -174.602 180.000 -5.398 0.888 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.218 180.000 5.782 1.018 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) -174.845 180.000 -5.155 0.809 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 172.913 180.000 7.087 1.530 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 169.407 180.000 10.593 3.418 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) -169.473 180.000 -10.527 3.375 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 16 RMS deviation= 1.259 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.25895 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 16.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3201 atoms have been selected out of 4878 SELRPN: 3201 atoms have been selected out of 4878 SELRPN: 3201 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1677 atoms have been selected out of 4878 SELRPN: 1677 atoms have been selected out of 4878 SELRPN: 1677 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4878 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9603 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17644.458 grad(E)=2.775 E(BOND)=570.199 E(ANGL)=112.234 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1509.206 E(ELEC)=-22112.997 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.3862 ----------------------- | Etotal =15342.536 grad(E)=146.070 E(BOND)=10893.332 E(ANGL)=21679.250 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=2227.396 E(ELEC)=-21734.341 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-17644.533 grad(E)=2.777 E(BOND)=569.953 E(ANGL)=111.988 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1509.158 E(ELEC)=-22112.531 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-17644.658 grad(E)=2.775 E(BOND)=570.167 E(ANGL)=112.034 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1509.071 E(ELEC)=-22112.828 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0008 ----------------------- | Etotal =-17644.758 grad(E)=2.780 E(BOND)=570.698 E(ANGL)=112.165 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1508.905 E(ELEC)=-22113.426 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-17645.124 grad(E)=2.776 E(BOND)=570.885 E(ANGL)=112.220 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1508.681 E(ELEC)=-22113.809 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-17645.353 grad(E)=2.782 E(BOND)=571.429 E(ANGL)=112.356 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1508.386 E(ELEC)=-22114.423 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0014 ----------------------- | Etotal =-17645.215 grad(E)=2.852 E(BOND)=568.955 E(ANGL)=111.482 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1507.629 E(ELEC)=-22110.179 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-17645.619 grad(E)=2.785 E(BOND)=570.221 E(ANGL)=111.766 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1508.020 E(ELEC)=-22112.526 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-17645.889 grad(E)=2.774 E(BOND)=570.256 E(ANGL)=112.164 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1507.693 E(ELEC)=-22112.901 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-17645.889 grad(E)=2.774 E(BOND)=570.258 E(ANGL)=112.169 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1507.690 E(ELEC)=-22112.905 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-17645.962 grad(E)=2.773 E(BOND)=570.222 E(ANGL)=112.190 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1507.568 E(ELEC)=-22112.842 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0045 ----------------------- | Etotal =-17646.394 grad(E)=2.784 E(BOND)=569.999 E(ANGL)=112.450 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1506.521 E(ELEC)=-22112.263 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0024 ----------------------- | Etotal =-17646.452 grad(E)=2.799 E(BOND)=569.957 E(ANGL)=112.641 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1505.998 E(ELEC)=-22111.947 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-17646.816 grad(E)=2.788 E(BOND)=568.953 E(ANGL)=112.153 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1504.315 E(ELEC)=-22109.137 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17646.869 grad(E)=2.779 E(BOND)=569.179 E(ANGL)=112.197 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1504.735 E(ELEC)=-22109.878 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-17647.017 grad(E)=2.774 E(BOND)=569.425 E(ANGL)=112.121 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1504.447 E(ELEC)=-22109.909 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17647.039 grad(E)=2.774 E(BOND)=569.614 E(ANGL)=112.084 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1504.290 E(ELEC)=-22109.926 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-17647.114 grad(E)=2.774 E(BOND)=570.242 E(ANGL)=112.248 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1504.183 E(ELEC)=-22110.687 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0022 ----------------------- | Etotal =-17647.237 grad(E)=2.786 E(BOND)=572.622 E(ANGL)=112.933 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1503.801 E(ELEC)=-22113.492 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-17647.508 grad(E)=2.777 E(BOND)=573.130 E(ANGL)=112.106 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1503.264 E(ELEC)=-22112.906 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0002 ----------------------- | Etotal =-17647.550 grad(E)=2.779 E(BOND)=573.471 E(ANGL)=111.678 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1502.966 E(ELEC)=-22112.565 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-17647.813 grad(E)=2.776 E(BOND)=572.215 E(ANGL)=111.683 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1502.469 E(ELEC)=-22111.080 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0012 ----------------------- | Etotal =-17648.038 grad(E)=2.775 E(BOND)=569.794 E(ANGL)=111.734 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1501.476 E(ELEC)=-22107.942 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0017 ----------------------- | Etotal =-17647.553 grad(E)=2.850 E(BOND)=571.974 E(ANGL)=115.588 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1500.589 E(ELEC)=-22112.603 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0004 ----------------------- | Etotal =-17648.098 grad(E)=2.775 E(BOND)=570.281 E(ANGL)=112.570 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1501.252 E(ELEC)=-22109.100 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0004 ----------------------- | Etotal =-17648.180 grad(E)=2.774 E(BOND)=569.634 E(ANGL)=112.355 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1501.005 E(ELEC)=-22108.073 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-17648.220 grad(E)=2.777 E(BOND)=568.821 E(ANGL)=112.081 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1500.678 E(ELEC)=-22106.699 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-17648.440 grad(E)=2.775 E(BOND)=568.522 E(ANGL)=112.019 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1500.132 E(ELEC)=-22106.013 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0026 ----------------------- | Etotal =-17648.855 grad(E)=2.777 E(BOND)=567.530 E(ANGL)=111.835 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1497.951 E(ELEC)=-22103.070 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0027 ----------------------- | Etotal =-17644.261 grad(E)=3.292 E(BOND)=580.330 E(ANGL)=120.832 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1495.880 E(ELEC)=-22118.203 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-17648.923 grad(E)=2.773 E(BOND)=568.787 E(ANGL)=112.391 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1497.712 E(ELEC)=-22104.713 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-17648.966 grad(E)=2.773 E(BOND)=569.236 E(ANGL)=112.304 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1497.637 E(ELEC)=-22105.043 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0011 ----------------------- | Etotal =-17649.038 grad(E)=2.776 E(BOND)=571.039 E(ANGL)=111.988 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1497.352 E(ELEC)=-22106.316 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0007 ----------------------- | Etotal =-17649.225 grad(E)=2.775 E(BOND)=572.468 E(ANGL)=111.827 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1497.059 E(ELEC)=-22107.479 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0011 ----------------------- | Etotal =-17649.353 grad(E)=2.781 E(BOND)=575.109 E(ANGL)=111.593 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1496.559 E(ELEC)=-22109.512 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0008 ----------------------- | Etotal =-17649.668 grad(E)=2.789 E(BOND)=574.446 E(ANGL)=111.678 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1495.637 E(ELEC)=-22108.329 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17649.668 grad(E)=2.789 E(BOND)=574.445 E(ANGL)=111.679 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1495.635 E(ELEC)=-22108.327 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-17650.049 grad(E)=2.775 E(BOND)=571.726 E(ANGL)=111.903 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1494.668 E(ELEC)=-22105.246 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17650.065 grad(E)=2.776 E(BOND)=571.074 E(ANGL)=111.988 | | E(DIHE)=2244.360 E(IMPR)=2.235 E(VDW )=1494.426 E(ELEC)=-22104.453 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 4878 X-PLOR> vector do (refx=x) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refy=y) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refz=z) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1916 atoms have been selected out of 4878 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4878 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4878 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4878 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4878 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4878 SELRPN: 0 atoms have been selected out of 4878 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14634 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12598 exclusions, 4287 interactions(1-4) and 8311 GB exclusions NBONDS: found 651620 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19445.553 grad(E)=2.485 E(BOND)=571.074 E(ANGL)=111.988 | | E(DIHE)=448.872 E(IMPR)=2.235 E(VDW )=1494.426 E(ELEC)=-22104.453 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-19454.652 grad(E)=2.082 E(BOND)=566.877 E(ANGL)=112.954 | | E(DIHE)=449.043 E(IMPR)=2.323 E(VDW )=1492.446 E(ELEC)=-22107.507 | | E(HARM)=0.011 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=24.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19473.405 grad(E)=2.394 E(BOND)=561.888 E(ANGL)=122.883 | | E(DIHE)=449.913 E(IMPR)=2.858 E(VDW )=1483.897 E(ELEC)=-22121.359 | | E(HARM)=0.325 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=23.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-19497.983 grad(E)=1.974 E(BOND)=550.151 E(ANGL)=140.677 | | E(DIHE)=450.117 E(IMPR)=4.245 E(VDW )=1475.229 E(ELEC)=-22142.938 | | E(HARM)=1.357 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=20.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-19498.050 grad(E)=1.868 E(BOND)=549.797 E(ANGL)=139.548 | | E(DIHE)=450.104 E(IMPR)=4.160 E(VDW )=1475.623 E(ELEC)=-22141.865 | | E(HARM)=1.285 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=20.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-19519.239 grad(E)=1.508 E(BOND)=545.729 E(ANGL)=145.253 | | E(DIHE)=450.629 E(IMPR)=5.833 E(VDW )=1465.819 E(ELEC)=-22155.412 | | E(HARM)=2.366 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=18.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-19523.743 grad(E)=2.198 E(BOND)=548.779 E(ANGL)=151.989 | | E(DIHE)=451.077 E(IMPR)=7.374 E(VDW )=1459.412 E(ELEC)=-22165.246 | | E(HARM)=3.500 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=17.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-19538.756 grad(E)=2.321 E(BOND)=553.419 E(ANGL)=166.361 | | E(DIHE)=451.685 E(IMPR)=12.528 E(VDW )=1444.106 E(ELEC)=-22192.165 | | E(HARM)=7.475 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=14.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-19541.907 grad(E)=1.529 E(BOND)=546.933 E(ANGL)=160.870 | | E(DIHE)=451.475 E(IMPR)=10.821 E(VDW )=1448.244 E(ELEC)=-22184.235 | | E(HARM)=6.093 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=15.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-19554.140 grad(E)=1.203 E(BOND)=547.240 E(ANGL)=159.527 | | E(DIHE)=451.709 E(IMPR)=12.681 E(VDW )=1443.727 E(ELEC)=-22193.199 | | E(HARM)=7.521 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=14.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-19556.272 grad(E)=1.683 E(BOND)=550.823 E(ANGL)=159.931 | | E(DIHE)=451.875 E(IMPR)=13.970 E(VDW )=1441.111 E(ELEC)=-22198.841 | | E(HARM)=8.574 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=14.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19566.126 grad(E)=1.819 E(BOND)=554.583 E(ANGL)=162.108 | | E(DIHE)=452.518 E(IMPR)=17.588 E(VDW )=1436.587 E(ELEC)=-22216.541 | | E(HARM)=11.776 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=13.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-19567.175 grad(E)=1.337 E(BOND)=551.476 E(ANGL)=160.826 | | E(DIHE)=452.356 E(IMPR)=16.671 E(VDW )=1437.554 E(ELEC)=-22212.332 | | E(HARM)=10.930 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=13.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-19576.669 grad(E)=1.070 E(BOND)=548.403 E(ANGL)=162.031 | | E(DIHE)=452.471 E(IMPR)=18.215 E(VDW )=1437.391 E(ELEC)=-22222.440 | | E(HARM)=12.628 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=13.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-19578.314 grad(E)=1.497 E(BOND)=548.980 E(ANGL)=163.677 | | E(DIHE)=452.555 E(IMPR)=19.249 E(VDW )=1437.444 E(ELEC)=-22228.726 | | E(HARM)=13.816 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=13.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19586.489 grad(E)=1.513 E(BOND)=544.437 E(ANGL)=165.402 | | E(DIHE)=452.927 E(IMPR)=21.857 E(VDW )=1438.724 E(ELEC)=-22242.849 | | E(HARM)=17.343 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=13.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-19587.109 grad(E)=1.152 E(BOND)=543.785 E(ANGL)=164.581 | | E(DIHE)=452.842 E(IMPR)=21.279 E(VDW )=1438.378 E(ELEC)=-22239.876 | | E(HARM)=16.535 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=13.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-19594.376 grad(E)=0.869 E(BOND)=541.583 E(ANGL)=164.487 | | E(DIHE)=453.018 E(IMPR)=22.232 E(VDW )=1438.646 E(ELEC)=-22247.626 | | E(HARM)=18.279 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=13.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-19595.844 grad(E)=1.223 E(BOND)=542.328 E(ANGL)=165.209 | | E(DIHE)=453.150 E(IMPR)=22.942 E(VDW )=1438.945 E(ELEC)=-22252.987 | | E(HARM)=19.605 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=13.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-19602.198 grad(E)=1.526 E(BOND)=544.834 E(ANGL)=167.715 | | E(DIHE)=453.672 E(IMPR)=24.459 E(VDW )=1436.438 E(ELEC)=-22268.115 | | E(HARM)=23.140 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=13.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-19602.717 grad(E)=1.167 E(BOND)=543.033 E(ANGL)=166.803 | | E(DIHE)=453.554 E(IMPR)=24.109 E(VDW )=1436.927 E(ELEC)=-22264.855 | | E(HARM)=22.323 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=13.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19610.440 grad(E)=0.940 E(BOND)=541.586 E(ANGL)=169.670 | | E(DIHE)=453.886 E(IMPR)=24.918 E(VDW )=1433.580 E(ELEC)=-22274.172 | | E(HARM)=25.017 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=13.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-19610.910 grad(E)=1.175 E(BOND)=542.239 E(ANGL)=171.062 | | E(DIHE)=453.996 E(IMPR)=25.201 E(VDW )=1432.596 E(ELEC)=-22277.111 | | E(HARM)=25.944 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=13.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-19616.829 grad(E)=1.459 E(BOND)=542.663 E(ANGL)=175.240 | | E(DIHE)=454.752 E(IMPR)=26.116 E(VDW )=1427.162 E(ELEC)=-22287.722 | | E(HARM)=29.794 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=13.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-19617.315 grad(E)=1.116 E(BOND)=541.363 E(ANGL)=173.983 | | E(DIHE)=454.583 E(IMPR)=25.899 E(VDW )=1428.284 E(ELEC)=-22285.425 | | E(HARM)=28.905 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=13.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-19623.389 grad(E)=0.979 E(BOND)=541.120 E(ANGL)=176.132 | | E(DIHE)=455.064 E(IMPR)=26.551 E(VDW )=1424.404 E(ELEC)=-22293.115 | | E(HARM)=31.786 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=12.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-19623.403 grad(E)=1.028 E(BOND)=541.283 E(ANGL)=176.307 | | E(DIHE)=455.090 E(IMPR)=26.588 E(VDW )=1424.214 E(ELEC)=-22293.512 | | E(HARM)=31.944 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=12.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-19628.637 grad(E)=0.925 E(BOND)=539.948 E(ANGL)=179.888 | | E(DIHE)=455.505 E(IMPR)=27.253 E(VDW )=1422.099 E(ELEC)=-22301.922 | | E(HARM)=34.801 E(CDIH)=1.286 E(NCS )=0.000 E(NOE )=12.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-19628.638 grad(E)=0.941 E(BOND)=539.985 E(ANGL)=179.971 | | E(DIHE)=455.513 E(IMPR)=27.266 E(VDW )=1422.063 E(ELEC)=-22302.072 | | E(HARM)=34.855 E(CDIH)=1.282 E(NCS )=0.000 E(NOE )=12.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19632.633 grad(E)=1.002 E(BOND)=539.806 E(ANGL)=183.051 | | E(DIHE)=456.101 E(IMPR)=28.090 E(VDW )=1420.521 E(ELEC)=-22311.217 | | E(HARM)=37.424 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=11.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-19632.669 grad(E)=0.912 E(BOND)=539.563 E(ANGL)=182.706 | | E(DIHE)=456.049 E(IMPR)=28.015 E(VDW )=1420.646 E(ELEC)=-22310.426 | | E(HARM)=37.192 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=12.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-19636.663 grad(E)=0.787 E(BOND)=539.703 E(ANGL)=184.352 | | E(DIHE)=456.407 E(IMPR)=28.780 E(VDW )=1420.185 E(ELEC)=-22318.646 | | E(HARM)=39.433 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=11.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-19636.679 grad(E)=0.833 E(BOND)=539.856 E(ANGL)=184.516 | | E(DIHE)=456.431 E(IMPR)=28.834 E(VDW )=1420.161 E(ELEC)=-22319.183 | | E(HARM)=39.586 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=11.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19640.412 grad(E)=0.780 E(BOND)=539.651 E(ANGL)=184.698 | | E(DIHE)=456.848 E(IMPR)=29.625 E(VDW )=1420.295 E(ELEC)=-22325.928 | | E(HARM)=41.560 E(CDIH)=1.701 E(NCS )=0.000 E(NOE )=11.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-19640.457 grad(E)=0.868 E(BOND)=539.862 E(ANGL)=184.810 | | E(DIHE)=456.900 E(IMPR)=29.728 E(VDW )=1420.322 E(ELEC)=-22326.754 | | E(HARM)=41.813 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=11.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-19643.733 grad(E)=0.866 E(BOND)=539.913 E(ANGL)=185.935 | | E(DIHE)=457.292 E(IMPR)=30.815 E(VDW )=1420.069 E(ELEC)=-22334.413 | | E(HARM)=44.125 E(CDIH)=1.636 E(NCS )=0.000 E(NOE )=10.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-19643.786 grad(E)=0.770 E(BOND)=539.648 E(ANGL)=185.714 | | E(DIHE)=457.247 E(IMPR)=30.688 E(VDW )=1420.086 E(ELEC)=-22333.557 | | E(HARM)=43.855 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=10.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-19646.727 grad(E)=0.677 E(BOND)=538.775 E(ANGL)=185.559 | | E(DIHE)=457.565 E(IMPR)=31.446 E(VDW )=1420.273 E(ELEC)=-22338.072 | | E(HARM)=45.430 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=10.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-19646.774 grad(E)=0.765 E(BOND)=538.878 E(ANGL)=185.618 | | E(DIHE)=457.612 E(IMPR)=31.561 E(VDW )=1420.310 E(ELEC)=-22338.726 | | E(HARM)=45.668 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=10.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-19649.423 grad(E)=0.765 E(BOND)=538.215 E(ANGL)=186.323 | | E(DIHE)=457.945 E(IMPR)=32.490 E(VDW )=1420.125 E(ELEC)=-22344.357 | | E(HARM)=47.412 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=10.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14634 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19696.835 grad(E)=0.807 E(BOND)=538.215 E(ANGL)=186.323 | | E(DIHE)=457.945 E(IMPR)=32.490 E(VDW )=1420.125 E(ELEC)=-22344.357 | | E(HARM)=0.000 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=10.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0010 ----------------------- | Etotal =-19692.729 grad(E)=2.282 E(BOND)=545.521 E(ANGL)=187.709 | | E(DIHE)=457.874 E(IMPR)=33.096 E(VDW )=1419.254 E(ELEC)=-22348.962 | | E(HARM)=0.075 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=11.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-19698.608 grad(E)=0.623 E(BOND)=538.169 E(ANGL)=186.438 | | E(DIHE)=457.915 E(IMPR)=32.698 E(VDW )=1419.800 E(ELEC)=-22345.984 | | E(HARM)=0.009 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=10.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-19700.221 grad(E)=0.446 E(BOND)=538.163 E(ANGL)=186.443 | | E(DIHE)=457.997 E(IMPR)=33.020 E(VDW )=1419.400 E(ELEC)=-22347.767 | | E(HARM)=0.030 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=10.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19700.841 grad(E)=0.636 E(BOND)=538.806 E(ANGL)=186.734 | | E(DIHE)=458.091 E(IMPR)=33.390 E(VDW )=1418.975 E(ELEC)=-22349.758 | | E(HARM)=0.076 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=11.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-19703.372 grad(E)=0.671 E(BOND)=538.565 E(ANGL)=188.817 | | E(DIHE)=458.264 E(IMPR)=34.350 E(VDW )=1418.074 E(ELEC)=-22354.258 | | E(HARM)=0.233 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=11.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-19703.422 grad(E)=0.767 E(BOND)=538.702 E(ANGL)=189.236 | | E(DIHE)=458.293 E(IMPR)=34.511 E(VDW )=1417.941 E(ELEC)=-22354.980 | | E(HARM)=0.269 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=11.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-19706.417 grad(E)=0.643 E(BOND)=538.132 E(ANGL)=192.510 | | E(DIHE)=458.561 E(IMPR)=35.888 E(VDW )=1416.280 E(ELEC)=-22361.357 | | E(HARM)=0.622 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=11.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-19706.490 grad(E)=0.746 E(BOND)=538.323 E(ANGL)=193.210 | | E(DIHE)=458.611 E(IMPR)=36.149 E(VDW )=1415.996 E(ELEC)=-22362.523 | | E(HARM)=0.707 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=11.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-19709.484 grad(E)=0.657 E(BOND)=537.304 E(ANGL)=197.384 | | E(DIHE)=459.034 E(IMPR)=37.843 E(VDW )=1414.570 E(ELEC)=-22369.832 | | E(HARM)=1.373 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=11.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-19709.488 grad(E)=0.682 E(BOND)=537.334 E(ANGL)=197.572 | | E(DIHE)=459.051 E(IMPR)=37.912 E(VDW )=1414.518 E(ELEC)=-22370.120 | | E(HARM)=1.405 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=11.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19711.784 grad(E)=0.770 E(BOND)=537.466 E(ANGL)=199.572 | | E(DIHE)=459.332 E(IMPR)=39.542 E(VDW )=1413.802 E(ELEC)=-22376.995 | | E(HARM)=2.211 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=11.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-19711.802 grad(E)=0.705 E(BOND)=537.339 E(ANGL)=199.371 | | E(DIHE)=459.308 E(IMPR)=39.405 E(VDW )=1413.854 E(ELEC)=-22376.430 | | E(HARM)=2.136 E(CDIH)=1.596 E(NCS )=0.000 E(NOE )=11.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-19714.374 grad(E)=0.614 E(BOND)=537.783 E(ANGL)=201.259 | | E(DIHE)=459.601 E(IMPR)=40.847 E(VDW )=1413.320 E(ELEC)=-22383.142 | | E(HARM)=3.050 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=11.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-19714.414 grad(E)=0.690 E(BOND)=538.029 E(ANGL)=201.594 | | E(DIHE)=459.644 E(IMPR)=41.054 E(VDW )=1413.256 E(ELEC)=-22384.091 | | E(HARM)=3.196 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=11.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19717.007 grad(E)=0.705 E(BOND)=537.962 E(ANGL)=203.218 | | E(DIHE)=460.075 E(IMPR)=42.462 E(VDW )=1413.433 E(ELEC)=-22391.395 | | E(HARM)=4.397 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=11.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-19717.009 grad(E)=0.726 E(BOND)=538.006 E(ANGL)=203.281 | | E(DIHE)=460.088 E(IMPR)=42.504 E(VDW )=1413.441 E(ELEC)=-22391.610 | | E(HARM)=4.436 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=11.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-19719.902 grad(E)=0.669 E(BOND)=537.754 E(ANGL)=204.896 | | E(DIHE)=460.439 E(IMPR)=43.652 E(VDW )=1413.590 E(ELEC)=-22398.607 | | E(HARM)=5.858 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=10.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-19719.941 grad(E)=0.749 E(BOND)=537.939 E(ANGL)=205.170 | | E(DIHE)=460.485 E(IMPR)=43.805 E(VDW )=1413.620 E(ELEC)=-22399.514 | | E(HARM)=6.061 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=10.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-19723.070 grad(E)=0.711 E(BOND)=537.090 E(ANGL)=206.887 | | E(DIHE)=461.121 E(IMPR)=44.819 E(VDW )=1413.413 E(ELEC)=-22406.482 | | E(HARM)=7.924 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=10.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-19723.086 grad(E)=0.762 E(BOND)=537.159 E(ANGL)=207.063 | | E(DIHE)=461.170 E(IMPR)=44.900 E(VDW )=1413.405 E(ELEC)=-22407.014 | | E(HARM)=8.080 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=10.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-19726.108 grad(E)=0.760 E(BOND)=536.673 E(ANGL)=208.228 | | E(DIHE)=461.649 E(IMPR)=45.763 E(VDW )=1412.812 E(ELEC)=-22413.241 | | E(HARM)=10.366 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=10.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-19726.113 grad(E)=0.730 E(BOND)=536.614 E(ANGL)=208.157 | | E(DIHE)=461.630 E(IMPR)=45.727 E(VDW )=1412.831 E(ELEC)=-22412.997 | | E(HARM)=10.269 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=10.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-19728.529 grad(E)=0.768 E(BOND)=537.545 E(ANGL)=209.017 | | E(DIHE)=462.217 E(IMPR)=46.220 E(VDW )=1411.307 E(ELEC)=-22418.852 | | E(HARM)=12.426 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=10.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-19728.566 grad(E)=0.681 E(BOND)=537.256 E(ANGL)=208.864 | | E(DIHE)=462.151 E(IMPR)=46.161 E(VDW )=1411.468 E(ELEC)=-22418.202 | | E(HARM)=12.172 E(CDIH)=1.371 E(NCS )=0.000 E(NOE )=10.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-19730.832 grad(E)=0.600 E(BOND)=538.073 E(ANGL)=209.181 | | E(DIHE)=462.431 E(IMPR)=46.384 E(VDW )=1409.882 E(ELEC)=-22422.054 | | E(HARM)=13.837 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=10.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-19730.842 grad(E)=0.639 E(BOND)=538.223 E(ANGL)=209.238 | | E(DIHE)=462.451 E(IMPR)=46.402 E(VDW )=1409.775 E(ELEC)=-22422.325 | | E(HARM)=13.961 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=10.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-19732.384 grad(E)=0.625 E(BOND)=538.520 E(ANGL)=209.962 | | E(DIHE)=462.677 E(IMPR)=46.414 E(VDW )=1408.337 E(ELEC)=-22425.205 | | E(HARM)=15.504 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=10.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-19732.466 grad(E)=0.505 E(BOND)=538.245 E(ANGL)=209.757 | | E(DIHE)=462.635 E(IMPR)=46.407 E(VDW )=1408.591 E(ELEC)=-22424.674 | | E(HARM)=15.208 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=10.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-19733.639 grad(E)=0.450 E(BOND)=537.575 E(ANGL)=210.089 | | E(DIHE)=462.903 E(IMPR)=46.314 E(VDW )=1408.154 E(ELEC)=-22425.958 | | E(HARM)=15.840 E(CDIH)=1.304 E(NCS )=0.000 E(NOE )=10.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-19733.684 grad(E)=0.536 E(BOND)=537.560 E(ANGL)=210.222 | | E(DIHE)=462.968 E(IMPR)=46.296 E(VDW )=1408.056 E(ELEC)=-22426.265 | | E(HARM)=15.997 E(CDIH)=1.321 E(NCS )=0.000 E(NOE )=10.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-19734.789 grad(E)=0.462 E(BOND)=536.677 E(ANGL)=211.515 | | E(DIHE)=462.979 E(IMPR)=46.140 E(VDW )=1407.779 E(ELEC)=-22427.996 | | E(HARM)=16.661 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=10.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-19734.798 grad(E)=0.424 E(BOND)=536.690 E(ANGL)=211.381 | | E(DIHE)=462.978 E(IMPR)=46.152 E(VDW )=1407.800 E(ELEC)=-22427.847 | | E(HARM)=16.601 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=10.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-19735.666 grad(E)=0.369 E(BOND)=536.195 E(ANGL)=211.146 | | E(DIHE)=463.125 E(IMPR)=46.084 E(VDW )=1407.971 E(ELEC)=-22428.620 | | E(HARM)=16.792 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=10.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-19735.777 grad(E)=0.484 E(BOND)=536.140 E(ANGL)=211.102 | | E(DIHE)=463.201 E(IMPR)=46.057 E(VDW )=1408.066 E(ELEC)=-22429.010 | | E(HARM)=16.896 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=10.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-19736.688 grad(E)=0.466 E(BOND)=536.243 E(ANGL)=210.231 | | E(DIHE)=463.362 E(IMPR)=46.004 E(VDW )=1408.586 E(ELEC)=-22430.214 | | E(HARM)=17.050 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=10.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-19736.692 grad(E)=0.439 E(BOND)=536.198 E(ANGL)=210.272 | | E(DIHE)=463.351 E(IMPR)=46.006 E(VDW )=1408.551 E(ELEC)=-22430.138 | | E(HARM)=17.038 E(CDIH)=1.353 E(NCS )=0.000 E(NOE )=10.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-19737.510 grad(E)=0.388 E(BOND)=536.993 E(ANGL)=209.011 | | E(DIHE)=463.475 E(IMPR)=46.058 E(VDW )=1408.690 E(ELEC)=-22430.892 | | E(HARM)=17.044 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=10.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-19737.526 grad(E)=0.433 E(BOND)=537.196 E(ANGL)=208.830 | | E(DIHE)=463.496 E(IMPR)=46.068 E(VDW )=1408.716 E(ELEC)=-22431.016 | | E(HARM)=17.048 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=10.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-19738.174 grad(E)=0.444 E(BOND)=538.213 E(ANGL)=206.848 | | E(DIHE)=463.679 E(IMPR)=46.214 E(VDW )=1409.045 E(ELEC)=-22431.298 | | E(HARM)=16.918 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=10.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4878 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1916 atoms have been selected out of 4878 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34953 -5.73644 -23.63851 velocity [A/ps] : -0.01197 -0.02118 0.00931 ang. mom. [amu A/ps] : 2544.17314 2010.95015 -72135.19426 kin. ener. [Kcal/mol] : 0.19772 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34953 -5.73644 -23.63851 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18315.910 E(kin)=1439.181 temperature=98.979 | | Etotal =-19755.092 grad(E)=0.494 E(BOND)=538.213 E(ANGL)=206.848 | | E(DIHE)=463.679 E(IMPR)=46.214 E(VDW )=1409.045 E(ELEC)=-22431.298 | | E(HARM)=0.000 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=10.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16599.760 E(kin)=1195.365 temperature=82.211 | | Etotal =-17795.125 grad(E)=16.492 E(BOND)=1118.150 E(ANGL)=553.816 | | E(DIHE)=480.781 E(IMPR)=75.976 E(VDW )=1392.521 E(ELEC)=-21792.646 | | E(HARM)=358.078 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=15.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17312.905 E(kin)=1173.125 temperature=80.681 | | Etotal =-18486.029 grad(E)=12.871 E(BOND)=831.457 E(ANGL)=450.518 | | E(DIHE)=471.030 E(IMPR)=63.058 E(VDW )=1430.899 E(ELEC)=-22050.252 | | E(HARM)=300.671 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=13.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=547.542 E(kin)=147.376 temperature=10.136 | | Etotal =475.396 grad(E)=2.452 E(BOND)=93.662 E(ANGL)=82.341 | | E(DIHE)=4.291 E(IMPR)=9.226 E(VDW )=34.903 E(ELEC)=257.163 | | E(HARM)=122.709 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=2.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16847.610 E(kin)=1496.064 temperature=102.891 | | Etotal =-18343.675 grad(E)=15.071 E(BOND)=810.844 E(ANGL)=548.118 | | E(DIHE)=488.432 E(IMPR)=72.129 E(VDW )=1495.759 E(ELEC)=-22101.613 | | E(HARM)=320.759 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=16.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16653.737 E(kin)=1505.860 temperature=103.565 | | Etotal =-18159.597 grad(E)=14.686 E(BOND)=888.220 E(ANGL)=517.704 | | E(DIHE)=487.316 E(IMPR)=77.502 E(VDW )=1448.608 E(ELEC)=-21952.691 | | E(HARM)=356.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=14.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.874 E(kin)=123.161 temperature=8.470 | | Etotal =176.758 grad(E)=1.751 E(BOND)=90.922 E(ANGL)=61.929 | | E(DIHE)=1.981 E(IMPR)=3.219 E(VDW )=30.401 E(ELEC)=129.801 | | E(HARM)=28.492 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=1.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16983.321 E(kin)=1339.492 temperature=92.123 | | Etotal =-18322.813 grad(E)=13.779 E(BOND)=859.839 E(ANGL)=484.111 | | E(DIHE)=479.173 E(IMPR)=70.280 E(VDW )=1439.753 E(ELEC)=-22001.472 | | E(HARM)=328.335 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=13.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=514.792 E(kin)=214.761 temperature=14.770 | | Etotal =394.033 grad(E)=2.316 E(BOND)=96.567 E(ANGL)=80.225 | | E(DIHE)=8.802 E(IMPR)=9.995 E(VDW )=33.906 E(ELEC)=209.452 | | E(HARM)=93.273 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=2.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16771.097 E(kin)=1489.538 temperature=102.442 | | Etotal =-18260.634 grad(E)=14.024 E(BOND)=836.440 E(ANGL)=495.935 | | E(DIHE)=483.061 E(IMPR)=70.819 E(VDW )=1454.444 E(ELEC)=-21954.683 | | E(HARM)=333.398 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=14.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16807.815 E(kin)=1441.569 temperature=99.143 | | Etotal =-18249.384 grad(E)=14.281 E(BOND)=879.616 E(ANGL)=507.216 | | E(DIHE)=486.486 E(IMPR)=69.028 E(VDW )=1481.487 E(ELEC)=-22028.273 | | E(HARM)=336.892 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=14.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.897 E(kin)=87.858 temperature=6.042 | | Etotal =88.914 grad(E)=1.415 E(BOND)=70.645 E(ANGL)=38.008 | | E(DIHE)=1.453 E(IMPR)=1.021 E(VDW )=10.857 E(ELEC)=43.989 | | E(HARM)=8.757 E(CDIH)=0.715 E(NCS )=0.000 E(NOE )=1.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16924.819 E(kin)=1373.518 temperature=94.463 | | Etotal =-18298.337 grad(E)=13.946 E(BOND)=866.431 E(ANGL)=491.813 | | E(DIHE)=481.611 E(IMPR)=69.863 E(VDW )=1453.665 E(ELEC)=-22010.406 | | E(HARM)=331.188 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=13.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=428.837 E(kin)=188.777 temperature=12.983 | | Etotal =327.630 grad(E)=2.073 E(BOND)=89.260 E(ANGL)=69.935 | | E(DIHE)=8.015 E(IMPR)=8.203 E(VDW )=34.536 E(ELEC)=173.353 | | E(HARM)=76.432 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=2.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16845.510 E(kin)=1451.046 temperature=99.795 | | Etotal =-18296.556 grad(E)=14.254 E(BOND)=876.344 E(ANGL)=516.685 | | E(DIHE)=476.238 E(IMPR)=68.459 E(VDW )=1437.172 E(ELEC)=-22022.628 | | E(HARM)=333.976 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=12.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16798.652 E(kin)=1467.132 temperature=100.901 | | Etotal =-18265.784 grad(E)=14.306 E(BOND)=860.076 E(ANGL)=507.337 | | E(DIHE)=480.161 E(IMPR)=75.847 E(VDW )=1452.765 E(ELEC)=-22009.623 | | E(HARM)=349.717 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=14.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.562 E(kin)=60.536 temperature=4.163 | | Etotal =60.361 grad(E)=0.685 E(BOND)=67.933 E(ANGL)=22.049 | | E(DIHE)=2.067 E(IMPR)=3.028 E(VDW )=10.168 E(ELEC)=44.620 | | E(HARM)=9.891 E(CDIH)=0.946 E(NCS )=0.000 E(NOE )=1.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16893.277 E(kin)=1396.921 temperature=96.073 | | Etotal =-18290.199 grad(E)=14.036 E(BOND)=864.842 E(ANGL)=495.694 | | E(DIHE)=481.248 E(IMPR)=71.359 E(VDW )=1453.440 E(ELEC)=-22010.210 | | E(HARM)=335.820 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=14.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=375.483 E(kin)=171.134 temperature=11.770 | | Etotal =285.685 grad(E)=1.835 E(BOND)=84.479 E(ANGL)=61.926 | | E(DIHE)=7.046 E(IMPR)=7.712 E(VDW )=30.341 E(ELEC)=151.777 | | E(HARM)=66.859 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=1.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34606 -5.73584 -23.64063 velocity [A/ps] : 0.00021 -0.01967 -0.00135 ang. mom. [amu A/ps] : 62318.20949 139103.02219 34701.16548 kin. ener. [Kcal/mol] : 0.11327 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 200.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1916 atoms have been selected out of 4878 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34606 -5.73584 -23.64063 velocity [A/ps] : 0.01697 -0.01883 0.00105 ang. mom. [amu A/ps] : -28926.11520 121087.81989-135398.70270 kin. ener. [Kcal/mol] : 0.18757 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34606 -5.73584 -23.64063 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15684.055 E(kin)=2946.478 temperature=202.642 | | Etotal =-18630.532 grad(E)=13.898 E(BOND)=876.344 E(ANGL)=516.685 | | E(DIHE)=476.238 E(IMPR)=68.459 E(VDW )=1437.172 E(ELEC)=-22022.628 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=12.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13576.144 E(kin)=2715.353 temperature=186.747 | | Etotal =-16291.497 grad(E)=22.915 E(BOND)=1510.266 E(ANGL)=885.627 | | E(DIHE)=485.193 E(IMPR)=95.976 E(VDW )=1419.546 E(ELEC)=-21386.680 | | E(HARM)=671.861 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=18.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14439.150 E(kin)=2561.153 temperature=176.142 | | Etotal =-17000.303 grad(E)=20.387 E(BOND)=1238.027 E(ANGL)=783.612 | | E(DIHE)=481.604 E(IMPR)=83.513 E(VDW )=1455.551 E(ELEC)=-21648.898 | | E(HARM)=583.434 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=17.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=689.344 E(kin)=182.499 temperature=12.551 | | Etotal =591.124 grad(E)=1.851 E(BOND)=103.411 E(ANGL)=93.658 | | E(DIHE)=2.596 E(IMPR)=10.569 E(VDW )=60.158 E(ELEC)=262.237 | | E(HARM)=229.872 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=2.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13821.084 E(kin)=2955.637 temperature=203.272 | | Etotal =-16776.721 grad(E)=22.394 E(BOND)=1304.332 E(ANGL)=899.612 | | E(DIHE)=489.588 E(IMPR)=90.005 E(VDW )=1506.982 E(ELEC)=-21706.872 | | E(HARM)=612.049 E(CDIH)=6.490 E(NCS )=0.000 E(NOE )=21.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13636.767 E(kin)=2956.855 temperature=203.356 | | Etotal =-16593.622 grad(E)=21.962 E(BOND)=1348.714 E(ANGL)=867.367 | | E(DIHE)=488.648 E(IMPR)=95.186 E(VDW )=1469.524 E(ELEC)=-21537.195 | | E(HARM)=651.014 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=16.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.653 E(kin)=109.627 temperature=7.540 | | Etotal =157.648 grad(E)=1.198 E(BOND)=72.522 E(ANGL)=57.072 | | E(DIHE)=1.550 E(IMPR)=2.100 E(VDW )=18.767 E(ELEC)=105.903 | | E(HARM)=16.608 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=1.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14037.959 E(kin)=2759.004 temperature=189.749 | | Etotal =-16796.962 grad(E)=21.175 E(BOND)=1293.370 E(ANGL)=825.490 | | E(DIHE)=485.126 E(IMPR)=89.350 E(VDW )=1462.538 E(ELEC)=-21593.046 | | E(HARM)=617.224 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=16.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=634.848 E(kin)=248.610 temperature=17.098 | | Etotal =478.004 grad(E)=1.747 E(BOND)=105.069 E(ANGL)=88.138 | | E(DIHE)=4.120 E(IMPR)=9.598 E(VDW )=45.104 E(ELEC)=207.633 | | E(HARM)=166.434 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=2.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13697.269 E(kin)=2858.435 temperature=196.587 | | Etotal =-16555.704 grad(E)=22.123 E(BOND)=1345.000 E(ANGL)=892.215 | | E(DIHE)=488.794 E(IMPR)=89.672 E(VDW )=1452.269 E(ELEC)=-21502.481 | | E(HARM)=651.136 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=22.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13778.745 E(kin)=2883.752 temperature=198.329 | | Etotal =-16662.497 grad(E)=21.709 E(BOND)=1332.065 E(ANGL)=850.437 | | E(DIHE)=488.772 E(IMPR)=84.834 E(VDW )=1498.294 E(ELEC)=-21595.080 | | E(HARM)=652.671 E(CDIH)=6.553 E(NCS )=0.000 E(NOE )=18.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.769 E(kin)=73.820 temperature=5.077 | | Etotal =91.769 grad(E)=0.853 E(BOND)=62.321 E(ANGL)=42.487 | | E(DIHE)=2.354 E(IMPR)=5.149 E(VDW )=13.574 E(ELEC)=41.013 | | E(HARM)=22.509 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=2.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13951.554 E(kin)=2800.587 temperature=192.609 | | Etotal =-16752.141 grad(E)=21.353 E(BOND)=1306.269 E(ANGL)=833.805 | | E(DIHE)=486.342 E(IMPR)=87.845 E(VDW )=1474.457 E(ELEC)=-21593.724 | | E(HARM)=629.039 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=17.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=533.397 E(kin)=215.591 temperature=14.827 | | Etotal =398.937 grad(E)=1.530 E(BOND)=94.800 E(ANGL)=76.934 | | E(DIHE)=4.015 E(IMPR)=8.647 E(VDW )=41.253 E(ELEC)=171.180 | | E(HARM)=137.532 E(CDIH)=1.552 E(NCS )=0.000 E(NOE )=2.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13818.447 E(kin)=3097.649 temperature=213.039 | | Etotal =-16916.096 grad(E)=20.304 E(BOND)=1218.002 E(ANGL)=770.050 | | E(DIHE)=485.225 E(IMPR)=79.963 E(VDW )=1486.226 E(ELEC)=-21595.291 | | E(HARM)=613.160 E(CDIH)=8.419 E(NCS )=0.000 E(NOE )=18.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13726.813 E(kin)=2934.047 temperature=201.788 | | Etotal =-16660.860 grad(E)=21.757 E(BOND)=1331.715 E(ANGL)=847.103 | | E(DIHE)=486.926 E(IMPR)=88.091 E(VDW )=1475.520 E(ELEC)=-21552.711 | | E(HARM)=638.310 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=18.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.054 E(kin)=64.472 temperature=4.434 | | Etotal =80.316 grad(E)=0.660 E(BOND)=59.667 E(ANGL)=30.733 | | E(DIHE)=1.412 E(IMPR)=2.942 E(VDW )=17.964 E(ELEC)=53.158 | | E(HARM)=8.494 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=2.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13895.369 E(kin)=2833.952 temperature=194.904 | | Etotal =-16729.321 grad(E)=21.454 E(BOND)=1312.630 E(ANGL)=837.130 | | E(DIHE)=486.488 E(IMPR)=87.906 E(VDW )=1474.722 E(ELEC)=-21583.471 | | E(HARM)=631.357 E(CDIH)=6.128 E(NCS )=0.000 E(NOE )=17.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=472.330 E(kin)=198.087 temperature=13.623 | | Etotal =350.054 grad(E)=1.376 E(BOND)=88.044 E(ANGL)=68.618 | | E(DIHE)=3.557 E(IMPR)=7.633 E(VDW )=36.840 E(ELEC)=151.653 | | E(HARM)=119.249 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=2.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.34886 -5.73421 -23.63948 velocity [A/ps] : -0.02851 -0.00177 0.04481 ang. mom. [amu A/ps] : -32835.63918 -8387.49867 30772.39258 kin. ener. [Kcal/mol] : 0.82290 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 300.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1916 atoms have been selected out of 4878 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.34886 -5.73421 -23.63948 velocity [A/ps] : 0.01830 -0.01001 -0.00597 ang. mom. [amu A/ps] : 118874.50334-145621.24757 44408.28796 kin. ener. [Kcal/mol] : 0.13719 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.34886 -5.73421 -23.63948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13223.079 E(kin)=4306.177 temperature=296.155 | | Etotal =-17529.256 grad(E)=19.832 E(BOND)=1218.002 E(ANGL)=770.050 | | E(DIHE)=485.225 E(IMPR)=79.963 E(VDW )=1486.226 E(ELEC)=-21595.291 | | E(HARM)=0.000 E(CDIH)=8.419 E(NCS )=0.000 E(NOE )=18.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10521.015 E(kin)=4168.625 temperature=286.695 | | Etotal =-14689.640 grad(E)=27.570 E(BOND)=1906.604 E(ANGL)=1227.783 | | E(DIHE)=502.917 E(IMPR)=108.233 E(VDW )=1406.244 E(ELEC)=-20893.775 | | E(HARM)=1025.000 E(CDIH)=5.182 E(NCS )=0.000 E(NOE )=22.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11642.981 E(kin)=3917.842 temperature=269.448 | | Etotal =-15560.822 grad(E)=25.327 E(BOND)=1650.705 E(ANGL)=1092.197 | | E(DIHE)=492.331 E(IMPR)=94.442 E(VDW )=1486.273 E(ELEC)=-21249.278 | | E(HARM)=845.319 E(CDIH)=7.443 E(NCS )=0.000 E(NOE )=19.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=882.720 E(kin)=211.510 temperature=14.546 | | Etotal =761.929 grad(E)=1.677 E(BOND)=125.922 E(ANGL)=115.202 | | E(DIHE)=4.154 E(IMPR)=8.882 E(VDW )=75.839 E(ELEC)=293.294 | | E(HARM)=343.001 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=2.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10687.018 E(kin)=4383.873 temperature=301.499 | | Etotal =-15070.890 grad(E)=27.890 E(BOND)=1807.597 E(ANGL)=1251.525 | | E(DIHE)=513.324 E(IMPR)=110.629 E(VDW )=1549.891 E(ELEC)=-21257.714 | | E(HARM)=924.976 E(CDIH)=10.705 E(NCS )=0.000 E(NOE )=18.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10487.659 E(kin)=4397.123 temperature=302.410 | | Etotal =-14884.783 grad(E)=27.192 E(BOND)=1799.863 E(ANGL)=1222.912 | | E(DIHE)=509.423 E(IMPR)=109.015 E(VDW )=1476.849 E(ELEC)=-20988.983 | | E(HARM)=958.240 E(CDIH)=7.783 E(NCS )=0.000 E(NOE )=20.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.930 E(kin)=112.768 temperature=7.756 | | Etotal =162.286 grad(E)=0.941 E(BOND)=78.823 E(ANGL)=62.289 | | E(DIHE)=4.752 E(IMPR)=2.668 E(VDW )=38.880 E(ELEC)=127.654 | | E(HARM)=34.640 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=2.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11065.320 E(kin)=4157.482 temperature=285.929 | | Etotal =-15222.802 grad(E)=26.259 E(BOND)=1725.284 E(ANGL)=1157.555 | | E(DIHE)=500.877 E(IMPR)=101.728 E(VDW )=1481.561 E(ELEC)=-21119.130 | | E(HARM)=901.780 E(CDIH)=7.613 E(NCS )=0.000 E(NOE )=19.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=852.734 E(kin)=293.520 temperature=20.187 | | Etotal =646.292 grad(E)=1.649 E(BOND)=128.828 E(ANGL)=113.346 | | E(DIHE)=9.641 E(IMPR)=9.803 E(VDW )=60.447 E(ELEC)=260.954 | | E(HARM)=250.225 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=2.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10624.943 E(kin)=4309.603 temperature=296.391 | | Etotal =-14934.546 grad(E)=27.068 E(BOND)=1786.317 E(ANGL)=1219.204 | | E(DIHE)=511.273 E(IMPR)=101.911 E(VDW )=1497.436 E(ELEC)=-21047.519 | | E(HARM)=969.348 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=22.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10722.470 E(kin)=4347.914 temperature=299.026 | | Etotal =-15070.384 grad(E)=26.787 E(BOND)=1774.872 E(ANGL)=1177.998 | | E(DIHE)=514.486 E(IMPR)=100.822 E(VDW )=1526.893 E(ELEC)=-21150.084 | | E(HARM)=955.437 E(CDIH)=8.183 E(NCS )=0.000 E(NOE )=21.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.035 E(kin)=83.094 temperature=5.715 | | Etotal =100.200 grad(E)=0.836 E(BOND)=78.348 E(ANGL)=57.127 | | E(DIHE)=3.079 E(IMPR)=4.264 E(VDW )=10.499 E(ELEC)=67.863 | | E(HARM)=11.742 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=2.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10951.037 E(kin)=4220.960 temperature=290.294 | | Etotal =-15171.996 grad(E)=26.435 E(BOND)=1741.813 E(ANGL)=1164.369 | | E(DIHE)=505.413 E(IMPR)=101.426 E(VDW )=1496.672 E(ELEC)=-21129.448 | | E(HARM)=919.666 E(CDIH)=7.803 E(NCS )=0.000 E(NOE )=20.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=715.159 E(kin)=260.377 temperature=17.907 | | Etotal =535.697 grad(E)=1.451 E(BOND)=116.864 E(ANGL)=98.720 | | E(DIHE)=10.309 E(IMPR)=8.385 E(VDW )=54.123 E(ELEC)=217.131 | | E(HARM)=205.979 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=2.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10721.066 E(kin)=4592.751 temperature=315.864 | | Etotal =-15313.817 grad(E)=25.128 E(BOND)=1597.895 E(ANGL)=1116.395 | | E(DIHE)=505.852 E(IMPR)=106.393 E(VDW )=1536.276 E(ELEC)=-21142.424 | | E(HARM)=930.657 E(CDIH)=9.428 E(NCS )=0.000 E(NOE )=25.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10630.943 E(kin)=4384.712 temperature=301.556 | | Etotal =-15015.655 grad(E)=26.862 E(BOND)=1767.492 E(ANGL)=1204.507 | | E(DIHE)=510.139 E(IMPR)=108.661 E(VDW )=1513.875 E(ELEC)=-21111.332 | | E(HARM)=962.111 E(CDIH)=8.521 E(NCS )=0.000 E(NOE )=20.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.809 E(kin)=76.104 temperature=5.234 | | Etotal =93.595 grad(E)=0.798 E(BOND)=77.467 E(ANGL)=50.858 | | E(DIHE)=1.990 E(IMPR)=2.704 E(VDW )=19.447 E(ELEC)=68.862 | | E(HARM)=17.700 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=2.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10871.013 E(kin)=4261.898 temperature=293.110 | | Etotal =-15132.911 grad(E)=26.542 E(BOND)=1748.233 E(ANGL)=1174.404 | | E(DIHE)=506.595 E(IMPR)=103.235 E(VDW )=1500.972 E(ELEC)=-21124.919 | | E(HARM)=930.277 E(CDIH)=7.982 E(NCS )=0.000 E(NOE )=20.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=634.904 E(kin)=239.422 temperature=16.466 | | Etotal =471.171 grad(E)=1.332 E(BOND)=108.934 E(ANGL)=90.873 | | E(DIHE)=9.214 E(IMPR)=8.023 E(VDW )=48.446 E(ELEC)=191.328 | | E(HARM)=179.546 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=2.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35049 -5.73480 -23.63695 velocity [A/ps] : -0.00316 0.02219 -0.04648 ang. mom. [amu A/ps] : -234.28910-137773.61792 51278.29819 kin. ener. [Kcal/mol] : 0.77605 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 400.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1916 atoms have been selected out of 4878 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35049 -5.73480 -23.63695 velocity [A/ps] : 0.04823 -0.04826 0.01472 ang. mom. [amu A/ps] : 205883.98056 -16872.68311 -90077.93500 kin. ener. [Kcal/mol] : 1.41987 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35049 -5.73480 -23.63695 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10573.847 E(kin)=5670.628 temperature=389.994 | | Etotal =-16244.474 grad(E)=24.613 E(BOND)=1597.895 E(ANGL)=1116.395 | | E(DIHE)=505.852 E(IMPR)=106.393 E(VDW )=1536.276 E(ELEC)=-21142.424 | | E(HARM)=0.000 E(CDIH)=9.428 E(NCS )=0.000 E(NOE )=25.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7336.340 E(kin)=5588.011 temperature=384.313 | | Etotal =-12924.350 grad(E)=31.853 E(BOND)=2350.731 E(ANGL)=1530.288 | | E(DIHE)=515.357 E(IMPR)=131.997 E(VDW )=1397.156 E(ELEC)=-20259.138 | | E(HARM)=1377.975 E(CDIH)=10.890 E(NCS )=0.000 E(NOE )=20.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8690.815 E(kin)=5284.605 temperature=363.446 | | Etotal =-13975.420 grad(E)=29.651 E(BOND)=2051.784 E(ANGL)=1405.621 | | E(DIHE)=512.559 E(IMPR)=114.167 E(VDW )=1500.456 E(ELEC)=-20692.558 | | E(HARM)=1098.393 E(CDIH)=8.515 E(NCS )=0.000 E(NOE )=25.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1064.652 E(kin)=244.280 temperature=16.800 | | Etotal =927.047 grad(E)=1.696 E(BOND)=152.664 E(ANGL)=129.490 | | E(DIHE)=6.203 E(IMPR)=11.718 E(VDW )=107.398 E(ELEC)=337.036 | | E(HARM)=460.119 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=4.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7561.823 E(kin)=5875.559 temperature=404.089 | | Etotal =-13437.382 grad(E)=31.915 E(BOND)=2220.141 E(ANGL)=1618.052 | | E(DIHE)=521.837 E(IMPR)=131.445 E(VDW )=1547.695 E(ELEC)=-20748.908 | | E(HARM)=1239.201 E(CDIH)=11.876 E(NCS )=0.000 E(NOE )=21.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7301.739 E(kin)=5861.527 temperature=403.123 | | Etotal =-13163.266 grad(E)=31.603 E(BOND)=2271.086 E(ANGL)=1550.309 | | E(DIHE)=519.469 E(IMPR)=127.462 E(VDW )=1466.354 E(ELEC)=-20402.957 | | E(HARM)=1274.386 E(CDIH)=7.567 E(NCS )=0.000 E(NOE )=23.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.376 E(kin)=122.446 temperature=8.421 | | Etotal =201.201 grad(E)=0.717 E(BOND)=88.835 E(ANGL)=58.833 | | E(DIHE)=3.066 E(IMPR)=3.771 E(VDW )=38.742 E(ELEC)=167.057 | | E(HARM)=38.445 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=2.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7996.277 E(kin)=5573.066 temperature=383.285 | | Etotal =-13569.343 grad(E)=30.627 E(BOND)=2161.435 E(ANGL)=1477.965 | | E(DIHE)=516.014 E(IMPR)=120.815 E(VDW )=1483.405 E(ELEC)=-20547.758 | | E(HARM)=1186.390 E(CDIH)=8.041 E(NCS )=0.000 E(NOE )=24.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1028.097 E(kin)=347.192 temperature=23.878 | | Etotal =784.122 grad(E)=1.627 E(BOND)=166.200 E(ANGL)=123.888 | | E(DIHE)=5.990 E(IMPR)=10.952 E(VDW )=82.513 E(ELEC)=302.849 | | E(HARM)=338.138 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=3.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7522.794 E(kin)=5661.244 temperature=389.349 | | Etotal =-13184.038 grad(E)=31.875 E(BOND)=2322.923 E(ANGL)=1579.621 | | E(DIHE)=515.953 E(IMPR)=119.033 E(VDW )=1572.661 E(ELEC)=-20568.655 | | E(HARM)=1239.241 E(CDIH)=10.659 E(NCS )=0.000 E(NOE )=24.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7592.000 E(kin)=5803.570 temperature=399.138 | | Etotal =-13395.570 grad(E)=31.196 E(BOND)=2222.851 E(ANGL)=1531.126 | | E(DIHE)=519.621 E(IMPR)=111.851 E(VDW )=1534.789 E(ELEC)=-20606.043 | | E(HARM)=1255.638 E(CDIH)=9.720 E(NCS )=0.000 E(NOE )=24.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.923 E(kin)=88.282 temperature=6.072 | | Etotal =104.769 grad(E)=0.657 E(BOND)=72.789 E(ANGL)=59.362 | | E(DIHE)=1.821 E(IMPR)=7.381 E(VDW )=27.992 E(ELEC)=80.152 | | E(HARM)=23.725 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=2.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7861.518 E(kin)=5649.901 temperature=388.569 | | Etotal =-13511.419 grad(E)=30.816 E(BOND)=2181.907 E(ANGL)=1495.685 | | E(DIHE)=517.216 E(IMPR)=117.827 E(VDW )=1500.533 E(ELEC)=-20567.186 | | E(HARM)=1209.473 E(CDIH)=8.601 E(NCS )=0.000 E(NOE )=24.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=861.302 E(kin)=307.842 temperature=21.172 | | Etotal =648.281 grad(E)=1.407 E(BOND)=144.980 E(ANGL)=109.703 | | E(DIHE)=5.283 E(IMPR)=10.770 E(VDW )=73.395 E(ELEC)=253.064 | | E(HARM)=278.349 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=3.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7564.485 E(kin)=6056.823 temperature=416.555 | | Etotal =-13621.307 grad(E)=30.045 E(BOND)=2025.485 E(ANGL)=1487.920 | | E(DIHE)=510.731 E(IMPR)=127.652 E(VDW )=1507.440 E(ELEC)=-20512.363 | | E(HARM)=1195.290 E(CDIH)=9.461 E(NCS )=0.000 E(NOE )=27.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7510.614 E(kin)=5831.692 temperature=401.072 | | Etotal =-13342.307 grad(E)=31.232 E(BOND)=2228.056 E(ANGL)=1533.615 | | E(DIHE)=514.489 E(IMPR)=120.599 E(VDW )=1526.700 E(ELEC)=-20566.760 | | E(HARM)=1269.386 E(CDIH)=8.364 E(NCS )=0.000 E(NOE )=23.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.879 E(kin)=69.363 temperature=4.770 | | Etotal =75.663 grad(E)=0.561 E(BOND)=94.432 E(ANGL)=52.901 | | E(DIHE)=4.379 E(IMPR)=4.441 E(VDW )=16.048 E(ELEC)=67.053 | | E(HARM)=37.190 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=4.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7773.792 E(kin)=5695.349 temperature=391.695 | | Etotal =-13469.141 grad(E)=30.920 E(BOND)=2193.444 E(ANGL)=1505.168 | | E(DIHE)=516.534 E(IMPR)=118.520 E(VDW )=1507.075 E(ELEC)=-20567.079 | | E(HARM)=1224.451 E(CDIH)=8.542 E(NCS )=0.000 E(NOE )=24.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=761.264 E(kin)=280.133 temperature=19.266 | | Etotal =567.445 grad(E)=1.264 E(BOND)=135.621 E(ANGL)=99.977 | | E(DIHE)=5.208 E(IMPR)=9.662 E(VDW )=65.061 E(ELEC)=221.710 | | E(HARM)=243.161 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=3.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35380 -5.73116 -23.63950 velocity [A/ps] : -0.00378 0.03122 -0.03337 ang. mom. [amu A/ps] : 23198.98297 140.01521 76297.55037 kin. ener. [Kcal/mol] : 0.61297 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 500.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1916 atoms have been selected out of 4878 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35380 -5.73116 -23.63950 velocity [A/ps] : -0.08128 0.01278 0.04067 ang. mom. [amu A/ps] : 155648.15405-120272.44882 377218.42313 kin. ener. [Kcal/mol] : 2.45522 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35380 -5.73116 -23.63950 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7582.975 E(kin)=7233.622 temperature=497.489 | | Etotal =-14816.597 grad(E)=29.492 E(BOND)=2025.485 E(ANGL)=1487.920 | | E(DIHE)=510.731 E(IMPR)=127.652 E(VDW )=1507.440 E(ELEC)=-20512.363 | | E(HARM)=0.000 E(CDIH)=9.461 E(NCS )=0.000 E(NOE )=27.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4146.707 E(kin)=7112.912 temperature=489.187 | | Etotal =-11259.620 grad(E)=35.110 E(BOND)=2785.040 E(ANGL)=1920.716 | | E(DIHE)=525.886 E(IMPR)=151.488 E(VDW )=1338.615 E(ELEC)=-19763.800 | | E(HARM)=1744.063 E(CDIH)=10.510 E(NCS )=0.000 E(NOE )=27.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5661.823 E(kin)=6702.870 temperature=460.986 | | Etotal =-12364.692 grad(E)=33.260 E(BOND)=2492.793 E(ANGL)=1756.659 | | E(DIHE)=519.496 E(IMPR)=128.248 E(VDW )=1484.616 E(ELEC)=-20145.510 | | E(HARM)=1361.992 E(CDIH)=9.730 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1159.299 E(kin)=258.437 temperature=17.774 | | Etotal =1051.046 grad(E)=1.452 E(BOND)=173.235 E(ANGL)=138.201 | | E(DIHE)=5.219 E(IMPR)=11.605 E(VDW )=112.747 E(ELEC)=313.517 | | E(HARM)=589.685 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=2.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4279.573 E(kin)=7189.876 temperature=494.480 | | Etotal =-11469.450 grad(E)=35.567 E(BOND)=2770.611 E(ANGL)=1970.764 | | E(DIHE)=537.058 E(IMPR)=146.283 E(VDW )=1533.905 E(ELEC)=-20007.757 | | E(HARM)=1529.214 E(CDIH)=15.983 E(NCS )=0.000 E(NOE )=34.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4145.496 E(kin)=7295.315 temperature=501.731 | | Etotal =-11440.811 grad(E)=35.105 E(BOND)=2711.861 E(ANGL)=1918.583 | | E(DIHE)=533.126 E(IMPR)=149.167 E(VDW )=1393.208 E(ELEC)=-19778.972 | | E(HARM)=1591.696 E(CDIH)=12.648 E(NCS )=0.000 E(NOE )=27.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.800 E(kin)=75.098 temperature=5.165 | | Etotal =120.052 grad(E)=0.383 E(BOND)=110.888 E(ANGL)=46.275 | | E(DIHE)=2.758 E(IMPR)=4.729 E(VDW )=70.713 E(ELEC)=122.841 | | E(HARM)=68.902 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=2.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4903.659 E(kin)=6999.092 temperature=481.359 | | Etotal =-11902.751 grad(E)=34.182 E(BOND)=2602.327 E(ANGL)=1837.621 | | E(DIHE)=526.311 E(IMPR)=138.708 E(VDW )=1438.912 E(ELEC)=-19962.241 | | E(HARM)=1476.844 E(CDIH)=11.189 E(NCS )=0.000 E(NOE )=27.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1118.210 E(kin)=352.083 temperature=24.214 | | Etotal =879.173 grad(E)=1.407 E(BOND)=182.074 E(ANGL)=131.054 | | E(DIHE)=7.992 E(IMPR)=13.709 E(VDW )=104.618 E(ELEC)=300.464 | | E(HARM)=435.234 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=2.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4227.350 E(kin)=7245.622 temperature=498.314 | | Etotal =-11472.972 grad(E)=35.266 E(BOND)=2652.680 E(ANGL)=1947.957 | | E(DIHE)=529.053 E(IMPR)=136.301 E(VDW )=1475.842 E(ELEC)=-19853.404 | | E(HARM)=1603.673 E(CDIH)=7.593 E(NCS )=0.000 E(NOE )=27.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4312.106 E(kin)=7262.537 temperature=499.477 | | Etotal =-11574.643 grad(E)=34.874 E(BOND)=2664.832 E(ANGL)=1887.133 | | E(DIHE)=531.784 E(IMPR)=139.788 E(VDW )=1492.885 E(ELEC)=-19892.918 | | E(HARM)=1558.977 E(CDIH)=14.759 E(NCS )=0.000 E(NOE )=28.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.382 E(kin)=67.788 temperature=4.662 | | Etotal =83.920 grad(E)=0.417 E(BOND)=99.404 E(ANGL)=42.259 | | E(DIHE)=2.969 E(IMPR)=3.981 E(VDW )=25.947 E(ELEC)=81.343 | | E(HARM)=28.915 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=6.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4706.475 E(kin)=7086.907 temperature=487.398 | | Etotal =-11793.382 grad(E)=34.413 E(BOND)=2623.162 E(ANGL)=1854.125 | | E(DIHE)=528.135 E(IMPR)=139.068 E(VDW )=1456.903 E(ELEC)=-19939.133 | | E(HARM)=1504.222 E(CDIH)=12.379 E(NCS )=0.000 E(NOE )=27.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=955.011 E(kin)=315.589 temperature=21.704 | | Etotal =735.913 grad(E)=1.218 E(BOND)=162.057 E(ANGL)=112.206 | | E(DIHE)=7.223 E(IMPR)=11.438 E(VDW )=90.379 E(ELEC)=251.911 | | E(HARM)=357.860 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=4.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4493.479 E(kin)=7502.490 temperature=515.980 | | Etotal =-11995.970 grad(E)=33.530 E(BOND)=2499.992 E(ANGL)=1837.543 | | E(DIHE)=515.218 E(IMPR)=136.965 E(VDW )=1488.442 E(ELEC)=-19955.247 | | E(HARM)=1444.728 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=31.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4295.201 E(kin)=7318.387 temperature=503.318 | | Etotal =-11613.588 grad(E)=34.905 E(BOND)=2672.068 E(ANGL)=1873.755 | | E(DIHE)=522.831 E(IMPR)=143.016 E(VDW )=1483.586 E(ELEC)=-19925.050 | | E(HARM)=1574.242 E(CDIH)=13.065 E(NCS )=0.000 E(NOE )=28.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.832 E(kin)=71.430 temperature=4.913 | | Etotal =133.546 grad(E)=0.506 E(BOND)=106.855 E(ANGL)=50.909 | | E(DIHE)=6.876 E(IMPR)=6.925 E(VDW )=24.693 E(ELEC)=106.310 | | E(HARM)=51.674 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=5.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4603.656 E(kin)=7144.777 temperature=491.378 | | Etotal =-11748.433 grad(E)=34.536 E(BOND)=2635.389 E(ANGL)=1859.032 | | E(DIHE)=526.809 E(IMPR)=140.055 E(VDW )=1463.574 E(ELEC)=-19935.612 | | E(HARM)=1521.727 E(CDIH)=12.551 E(NCS )=0.000 E(NOE )=28.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=846.961 E(kin)=293.291 temperature=20.171 | | Etotal =645.519 grad(E)=1.105 E(BOND)=151.657 E(ANGL)=100.811 | | E(DIHE)=7.498 E(IMPR)=10.632 E(VDW )=80.077 E(ELEC)=224.627 | | E(HARM)=312.466 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=4.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.03913 0.04674 0.06076 ang. mom. [amu A/ps] : 21679.93960-294314.75912 -72552.52617 kin. ener. [Kcal/mol] : 2.15917 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4878 SELRPN: 0 atoms have been selected out of 4878 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> nstep=$mdsteps.hot timest=0.004 {ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> !trajectory=1xxx_hot.dat nsavc=5 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : -0.00089 -0.02975 -0.03524 ang. mom. [amu A/ps] : -93102.39553-136327.23397 31644.68965 kin. ener. [Kcal/mol] : 0.62008 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12598 exclusions, 4287 interactions(1-4) and 8311 GB exclusions NBONDS: found 649065 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5098.964 E(kin)=7311.297 temperature=502.831 | | Etotal =-12410.261 grad(E)=33.047 E(BOND)=2499.992 E(ANGL)=1837.543 | | E(DIHE)=1545.655 E(IMPR)=136.965 E(VDW )=1488.442 E(ELEC)=-19955.247 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=31.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3945.029 E(kin)=7174.487 temperature=493.422 | | Etotal =-11119.516 grad(E)=34.958 E(BOND)=2574.447 E(ANGL)=2166.262 | | E(DIHE)=1431.872 E(IMPR)=163.298 E(VDW )=1158.260 E(ELEC)=-18651.996 | | E(HARM)=0.000 E(CDIH)=11.580 E(NCS )=0.000 E(NOE )=26.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4531.412 E(kin)=7126.288 temperature=490.107 | | Etotal =-11657.700 grad(E)=34.006 E(BOND)=2575.381 E(ANGL)=1961.672 | | E(DIHE)=1472.293 E(IMPR)=152.286 E(VDW )=1451.103 E(ELEC)=-19314.969 | | E(HARM)=0.000 E(CDIH)=14.040 E(NCS )=0.000 E(NOE )=30.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=401.917 E(kin)=105.097 temperature=7.228 | | Etotal =411.634 grad(E)=0.723 E(BOND)=83.428 E(ANGL)=103.842 | | E(DIHE)=22.719 E(IMPR)=7.014 E(VDW )=178.543 E(ELEC)=470.646 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=5.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3319.212 E(kin)=7152.327 temperature=491.898 | | Etotal =-10471.539 grad(E)=35.954 E(BOND)=2593.157 E(ANGL)=2246.930 | | E(DIHE)=1473.471 E(IMPR)=181.044 E(VDW )=574.511 E(ELEC)=-17589.940 | | E(HARM)=0.000 E(CDIH)=19.690 E(NCS )=0.000 E(NOE )=29.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3645.091 E(kin)=7194.950 temperature=494.829 | | Etotal =-10840.041 grad(E)=34.890 E(BOND)=2636.303 E(ANGL)=2120.394 | | E(DIHE)=1445.005 E(IMPR)=169.141 E(VDW )=824.912 E(ELEC)=-18087.104 | | E(HARM)=0.000 E(CDIH)=17.776 E(NCS )=0.000 E(NOE )=33.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=179.564 E(kin)=66.415 temperature=4.568 | | Etotal =199.838 grad(E)=0.610 E(BOND)=66.305 E(ANGL)=64.835 | | E(DIHE)=15.712 E(IMPR)=8.455 E(VDW )=188.335 E(ELEC)=333.424 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=8.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4088.252 E(kin)=7160.619 temperature=492.468 | | Etotal =-11248.870 grad(E)=34.448 E(BOND)=2605.842 E(ANGL)=2041.033 | | E(DIHE)=1458.649 E(IMPR)=160.713 E(VDW )=1138.008 E(ELEC)=-18701.037 | | E(HARM)=0.000 E(CDIH)=15.908 E(NCS )=0.000 E(NOE )=32.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=541.554 E(kin)=94.376 temperature=6.491 | | Etotal =521.374 grad(E)=0.802 E(BOND)=81.278 E(ANGL)=117.437 | | E(DIHE)=23.826 E(IMPR)=11.461 E(VDW )=362.909 E(ELEC)=737.057 | | E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=7.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2948.623 E(kin)=7202.566 temperature=495.353 | | Etotal =-10151.189 grad(E)=36.659 E(BOND)=2643.851 E(ANGL)=2320.968 | | E(DIHE)=1485.467 E(IMPR)=214.776 E(VDW )=494.110 E(ELEC)=-17351.677 | | E(HARM)=0.000 E(CDIH)=9.514 E(NCS )=0.000 E(NOE )=31.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3110.672 E(kin)=7229.175 temperature=497.183 | | Etotal =-10339.847 grad(E)=35.420 E(BOND)=2690.002 E(ANGL)=2208.909 | | E(DIHE)=1486.763 E(IMPR)=189.423 E(VDW )=459.968 E(ELEC)=-17422.717 | | E(HARM)=0.000 E(CDIH)=17.483 E(NCS )=0.000 E(NOE )=30.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.243 E(kin)=82.275 temperature=5.658 | | Etotal =125.454 grad(E)=0.764 E(BOND)=60.051 E(ANGL)=75.383 | | E(DIHE)=7.613 E(IMPR)=10.420 E(VDW )=48.628 E(ELEC)=95.683 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=4.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3762.392 E(kin)=7183.471 temperature=494.039 | | Etotal =-10945.862 grad(E)=34.772 E(BOND)=2633.895 E(ANGL)=2096.992 | | E(DIHE)=1468.020 E(IMPR)=170.283 E(VDW )=911.994 E(ELEC)=-18274.930 | | E(HARM)=0.000 E(CDIH)=16.433 E(NCS )=0.000 E(NOE )=31.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=641.492 E(kin)=96.118 temperature=6.610 | | Etotal =608.354 grad(E)=0.913 E(BOND)=84.736 E(ANGL)=131.724 | | E(DIHE)=23.946 E(IMPR)=17.520 E(VDW )=436.754 E(ELEC)=853.436 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=6.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3001.150 E(kin)=7233.888 temperature=497.507 | | Etotal =-10235.038 grad(E)=35.877 E(BOND)=2666.470 E(ANGL)=2265.662 | | E(DIHE)=1486.847 E(IMPR)=206.974 E(VDW )=395.411 E(ELEC)=-17312.089 | | E(HARM)=0.000 E(CDIH)=12.366 E(NCS )=0.000 E(NOE )=43.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2945.485 E(kin)=7276.906 temperature=500.465 | | Etotal =-10222.391 grad(E)=35.595 E(BOND)=2706.727 E(ANGL)=2240.275 | | E(DIHE)=1480.721 E(IMPR)=209.230 E(VDW )=440.837 E(ELEC)=-17351.677 | | E(HARM)=0.000 E(CDIH)=14.710 E(NCS )=0.000 E(NOE )=36.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.896 E(kin)=80.187 temperature=5.515 | | Etotal =91.965 grad(E)=0.758 E(BOND)=52.131 E(ANGL)=65.473 | | E(DIHE)=4.549 E(IMPR)=4.750 E(VDW )=38.509 E(ELEC)=48.497 | | E(HARM)=0.000 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=4.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3558.165 E(kin)=7206.830 temperature=495.646 | | Etotal =-10764.995 grad(E)=34.978 E(BOND)=2652.103 E(ANGL)=2132.812 | | E(DIHE)=1471.195 E(IMPR)=180.020 E(VDW )=794.205 E(ELEC)=-18044.117 | | E(HARM)=0.000 E(CDIH)=16.002 E(NCS )=0.000 E(NOE )=32.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=658.774 E(kin)=100.863 temperature=6.937 | | Etotal =614.674 grad(E)=0.947 E(BOND)=84.019 E(ANGL)=133.920 | | E(DIHE)=21.575 E(IMPR)=22.809 E(VDW )=430.185 E(ELEC)=840.641 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=6.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-2802.657 E(kin)=7281.879 temperature=500.807 | | Etotal =-10084.536 grad(E)=35.426 E(BOND)=2764.081 E(ANGL)=2258.866 | | E(DIHE)=1493.379 E(IMPR)=190.714 E(VDW )=459.878 E(ELEC)=-17297.986 | | E(HARM)=0.000 E(CDIH)=16.166 E(NCS )=0.000 E(NOE )=30.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2890.903 E(kin)=7244.719 temperature=498.252 | | Etotal =-10135.622 grad(E)=35.696 E(BOND)=2720.727 E(ANGL)=2266.538 | | E(DIHE)=1483.337 E(IMPR)=193.466 E(VDW )=457.929 E(ELEC)=-17312.759 | | E(HARM)=0.000 E(CDIH)=18.428 E(NCS )=0.000 E(NOE )=36.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.504 E(kin)=69.447 temperature=4.776 | | Etotal =96.035 grad(E)=0.655 E(BOND)=53.864 E(ANGL)=59.379 | | E(DIHE)=12.195 E(IMPR)=6.207 E(VDW )=20.836 E(ELEC)=64.049 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=5.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-3424.713 E(kin)=7214.407 temperature=496.167 | | Etotal =-10639.120 grad(E)=35.121 E(BOND)=2665.828 E(ANGL)=2159.558 | | E(DIHE)=1473.624 E(IMPR)=182.709 E(VDW )=726.950 E(ELEC)=-17897.845 | | E(HARM)=0.000 E(CDIH)=16.487 E(NCS )=0.000 E(NOE )=33.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=647.604 E(kin)=96.608 temperature=6.644 | | Etotal =606.203 grad(E)=0.941 E(BOND)=83.553 E(ANGL)=133.843 | | E(DIHE)=20.633 E(IMPR)=21.280 E(VDW )=407.710 E(ELEC)=807.307 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=6.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2794.158 E(kin)=7261.809 temperature=499.427 | | Etotal =-10055.966 grad(E)=35.469 E(BOND)=2803.538 E(ANGL)=2198.918 | | E(DIHE)=1489.438 E(IMPR)=200.064 E(VDW )=504.447 E(ELEC)=-17292.915 | | E(HARM)=0.000 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=34.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2822.498 E(kin)=7269.583 temperature=499.962 | | Etotal =-10092.082 grad(E)=35.755 E(BOND)=2721.730 E(ANGL)=2229.307 | | E(DIHE)=1497.531 E(IMPR)=203.554 E(VDW )=474.679 E(ELEC)=-17266.813 | | E(HARM)=0.000 E(CDIH)=16.640 E(NCS )=0.000 E(NOE )=31.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.331 E(kin)=66.247 temperature=4.556 | | Etotal =68.409 grad(E)=0.472 E(BOND)=68.739 E(ANGL)=51.185 | | E(DIHE)=8.407 E(IMPR)=5.421 E(VDW )=17.881 E(ELEC)=40.986 | | E(HARM)=0.000 E(CDIH)=7.455 E(NCS )=0.000 E(NOE )=3.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-3324.344 E(kin)=7223.603 temperature=496.800 | | Etotal =-10547.947 grad(E)=35.227 E(BOND)=2675.145 E(ANGL)=2171.182 | | E(DIHE)=1477.608 E(IMPR)=186.183 E(VDW )=684.905 E(ELEC)=-17792.673 | | E(HARM)=0.000 E(CDIH)=16.513 E(NCS )=0.000 E(NOE )=33.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=632.401 E(kin)=94.508 temperature=6.500 | | Etotal =590.404 grad(E)=0.911 E(BOND)=83.899 E(ANGL)=126.652 | | E(DIHE)=21.117 E(IMPR)=21.038 E(VDW )=383.946 E(ELEC)=773.761 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=6.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2747.069 E(kin)=7257.629 temperature=499.140 | | Etotal =-10004.698 grad(E)=35.437 E(BOND)=2771.154 E(ANGL)=2263.855 | | E(DIHE)=1470.579 E(IMPR)=231.815 E(VDW )=445.644 E(ELEC)=-17232.093 | | E(HARM)=0.000 E(CDIH)=7.122 E(NCS )=0.000 E(NOE )=37.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2763.992 E(kin)=7263.225 temperature=499.525 | | Etotal =-10027.216 grad(E)=35.797 E(BOND)=2744.235 E(ANGL)=2251.512 | | E(DIHE)=1475.056 E(IMPR)=212.911 E(VDW )=491.408 E(ELEC)=-17250.610 | | E(HARM)=0.000 E(CDIH)=14.700 E(NCS )=0.000 E(NOE )=33.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.818 E(kin)=66.210 temperature=4.554 | | Etotal =70.273 grad(E)=0.485 E(BOND)=64.007 E(ANGL)=56.413 | | E(DIHE)=10.174 E(IMPR)=11.843 E(VDW )=20.746 E(ELEC)=41.039 | | E(HARM)=0.000 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=3.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-3244.293 E(kin)=7229.264 temperature=497.189 | | Etotal =-10473.557 grad(E)=35.308 E(BOND)=2685.015 E(ANGL)=2182.658 | | E(DIHE)=1477.244 E(IMPR)=190.001 E(VDW )=657.262 E(ELEC)=-17715.236 | | E(HARM)=0.000 E(CDIH)=16.254 E(NCS )=0.000 E(NOE )=33.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=617.523 E(kin)=92.056 temperature=6.331 | | Etotal =576.792 grad(E)=0.886 E(BOND)=84.872 E(ANGL)=122.450 | | E(DIHE)=19.945 E(IMPR)=22.066 E(VDW )=361.942 E(ELEC)=741.213 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=5.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2822.145 E(kin)=7235.556 temperature=497.622 | | Etotal =-10057.701 grad(E)=35.470 E(BOND)=2757.701 E(ANGL)=2307.760 | | E(DIHE)=1438.108 E(IMPR)=195.147 E(VDW )=430.839 E(ELEC)=-17239.600 | | E(HARM)=0.000 E(CDIH)=10.451 E(NCS )=0.000 E(NOE )=41.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2776.798 E(kin)=7279.966 temperature=500.676 | | Etotal =-10056.764 grad(E)=35.785 E(BOND)=2717.493 E(ANGL)=2235.891 | | E(DIHE)=1468.745 E(IMPR)=200.651 E(VDW )=434.902 E(ELEC)=-17165.638 | | E(HARM)=0.000 E(CDIH)=15.957 E(NCS )=0.000 E(NOE )=35.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.266 E(kin)=50.687 temperature=3.486 | | Etotal =52.368 grad(E)=0.300 E(BOND)=56.191 E(ANGL)=45.353 | | E(DIHE)=15.037 E(IMPR)=10.811 E(VDW )=29.121 E(ELEC)=48.056 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=5.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-3185.856 E(kin)=7235.601 temperature=497.625 | | Etotal =-10421.458 grad(E)=35.368 E(BOND)=2689.075 E(ANGL)=2189.312 | | E(DIHE)=1476.181 E(IMPR)=191.333 E(VDW )=629.467 E(ELEC)=-17646.536 | | E(HARM)=0.000 E(CDIH)=16.217 E(NCS )=0.000 E(NOE )=33.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=598.035 E(kin)=89.540 temperature=6.158 | | Etotal =557.177 grad(E)=0.850 E(BOND)=82.540 E(ANGL)=116.990 | | E(DIHE)=19.602 E(IMPR)=21.285 E(VDW )=346.613 E(ELEC)=716.972 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=5.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2707.315 E(kin)=7249.240 temperature=498.563 | | Etotal =-9956.556 grad(E)=35.704 E(BOND)=2800.787 E(ANGL)=2204.931 | | E(DIHE)=1478.198 E(IMPR)=201.866 E(VDW )=474.472 E(ELEC)=-17166.420 | | E(HARM)=0.000 E(CDIH)=18.130 E(NCS )=0.000 E(NOE )=31.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2700.961 E(kin)=7256.783 temperature=499.082 | | Etotal =-9957.744 grad(E)=35.882 E(BOND)=2729.153 E(ANGL)=2248.624 | | E(DIHE)=1466.491 E(IMPR)=200.028 E(VDW )=413.729 E(ELEC)=-17061.026 | | E(HARM)=0.000 E(CDIH)=14.173 E(NCS )=0.000 E(NOE )=31.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.321 E(kin)=60.368 temperature=4.152 | | Etotal =70.297 grad(E)=0.212 E(BOND)=59.073 E(ANGL)=38.751 | | E(DIHE)=13.618 E(IMPR)=3.687 E(VDW )=54.265 E(ELEC)=88.928 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=4.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-3131.979 E(kin)=7237.955 temperature=497.787 | | Etotal =-10369.934 grad(E)=35.425 E(BOND)=2693.528 E(ANGL)=2195.902 | | E(DIHE)=1475.105 E(IMPR)=192.299 E(VDW )=605.496 E(ELEC)=-17581.479 | | E(HARM)=0.000 E(CDIH)=15.990 E(NCS )=0.000 E(NOE )=33.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=584.397 E(kin)=87.039 temperature=5.986 | | Etotal =545.654 grad(E)=0.821 E(BOND)=81.254 E(ANGL)=112.607 | | E(DIHE)=19.272 E(IMPR)=20.290 E(VDW )=334.239 E(ELEC)=701.191 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=5.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2732.882 E(kin)=7279.222 temperature=500.625 | | Etotal =-10012.103 grad(E)=35.797 E(BOND)=2780.139 E(ANGL)=2193.868 | | E(DIHE)=1477.536 E(IMPR)=200.536 E(VDW )=504.916 E(ELEC)=-17213.413 | | E(HARM)=0.000 E(CDIH)=11.471 E(NCS )=0.000 E(NOE )=32.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2748.425 E(kin)=7274.581 temperature=500.306 | | Etotal =-10023.006 grad(E)=35.801 E(BOND)=2730.157 E(ANGL)=2216.702 | | E(DIHE)=1478.002 E(IMPR)=194.854 E(VDW )=452.684 E(ELEC)=-17146.138 | | E(HARM)=0.000 E(CDIH)=14.997 E(NCS )=0.000 E(NOE )=35.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.089 E(kin)=47.987 temperature=3.300 | | Etotal =50.798 grad(E)=0.291 E(BOND)=45.033 E(ANGL)=38.998 | | E(DIHE)=4.862 E(IMPR)=3.307 E(VDW )=49.615 E(ELEC)=58.643 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=6.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3093.624 E(kin)=7241.618 temperature=498.039 | | Etotal =-10335.241 grad(E)=35.463 E(BOND)=2697.191 E(ANGL)=2197.982 | | E(DIHE)=1475.394 E(IMPR)=192.554 E(VDW )=590.215 E(ELEC)=-17537.945 | | E(HARM)=0.000 E(CDIH)=15.890 E(NCS )=0.000 E(NOE )=33.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=566.292 E(kin)=84.671 temperature=5.823 | | Etotal =528.257 grad(E)=0.792 E(BOND)=79.155 E(ANGL)=107.719 | | E(DIHE)=18.368 E(IMPR)=19.292 E(VDW )=320.768 E(ELEC)=678.162 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=5.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2737.103 E(kin)=7268.782 temperature=499.907 | | Etotal =-10005.885 grad(E)=35.688 E(BOND)=2764.314 E(ANGL)=2186.300 | | E(DIHE)=1451.245 E(IMPR)=197.181 E(VDW )=501.737 E(ELEC)=-17155.478 | | E(HARM)=0.000 E(CDIH)=12.114 E(NCS )=0.000 E(NOE )=36.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2668.633 E(kin)=7270.330 temperature=500.013 | | Etotal =-9938.963 grad(E)=35.826 E(BOND)=2750.974 E(ANGL)=2227.042 | | E(DIHE)=1468.145 E(IMPR)=201.255 E(VDW )=508.643 E(ELEC)=-17139.323 | | E(HARM)=0.000 E(CDIH)=14.356 E(NCS )=0.000 E(NOE )=29.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.991 E(kin)=54.877 temperature=3.774 | | Etotal =62.612 grad(E)=0.206 E(BOND)=50.771 E(ANGL)=39.290 | | E(DIHE)=9.998 E(IMPR)=4.714 E(VDW )=35.454 E(ELEC)=47.720 | | E(HARM)=0.000 E(CDIH)=3.363 E(NCS )=0.000 E(NOE )=4.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3054.988 E(kin)=7244.228 temperature=498.218 | | Etotal =-10299.216 grad(E)=35.496 E(BOND)=2702.080 E(ANGL)=2200.624 | | E(DIHE)=1474.735 E(IMPR)=193.345 E(VDW )=582.799 E(ELEC)=-17501.707 | | E(HARM)=0.000 E(CDIH)=15.751 E(NCS )=0.000 E(NOE )=33.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=553.720 E(kin)=82.821 temperature=5.696 | | Etotal =516.741 grad(E)=0.765 E(BOND)=78.545 E(ANGL)=103.723 | | E(DIHE)=17.893 E(IMPR)=18.618 E(VDW )=306.924 E(ELEC)=656.836 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=5.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2669.234 E(kin)=7298.658 temperature=501.961 | | Etotal =-9967.891 grad(E)=35.604 E(BOND)=2690.065 E(ANGL)=2251.510 | | E(DIHE)=1464.379 E(IMPR)=206.896 E(VDW )=369.549 E(ELEC)=-17004.327 | | E(HARM)=0.000 E(CDIH)=17.181 E(NCS )=0.000 E(NOE )=36.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2703.410 E(kin)=7262.520 temperature=499.476 | | Etotal =-9965.930 grad(E)=35.741 E(BOND)=2721.228 E(ANGL)=2242.827 | | E(DIHE)=1468.461 E(IMPR)=206.416 E(VDW )=463.246 E(ELEC)=-17119.650 | | E(HARM)=0.000 E(CDIH)=16.628 E(NCS )=0.000 E(NOE )=34.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.296 E(kin)=48.018 temperature=3.302 | | Etotal =48.757 grad(E)=0.230 E(BOND)=58.795 E(ANGL)=40.604 | | E(DIHE)=8.670 E(IMPR)=3.972 E(VDW )=41.887 E(ELEC)=49.908 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=4.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3025.690 E(kin)=7245.752 temperature=498.323 | | Etotal =-10271.442 grad(E)=35.516 E(BOND)=2703.676 E(ANGL)=2204.141 | | E(DIHE)=1474.212 E(IMPR)=194.435 E(VDW )=572.837 E(ELEC)=-17469.869 | | E(HARM)=0.000 E(CDIH)=15.824 E(NCS )=0.000 E(NOE )=33.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=539.004 E(kin)=80.656 temperature=5.547 | | Etotal =503.441 grad(E)=0.739 E(BOND)=77.274 E(ANGL)=100.675 | | E(DIHE)=17.400 E(IMPR)=18.224 E(VDW )=295.956 E(ELEC)=637.839 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=5.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2637.144 E(kin)=7316.685 temperature=503.201 | | Etotal =-9953.829 grad(E)=35.745 E(BOND)=2702.896 E(ANGL)=2231.553 | | E(DIHE)=1451.417 E(IMPR)=198.275 E(VDW )=482.103 E(ELEC)=-17050.556 | | E(HARM)=0.000 E(CDIH)=13.472 E(NCS )=0.000 E(NOE )=17.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2645.910 E(kin)=7267.315 temperature=499.806 | | Etotal =-9913.225 grad(E)=35.822 E(BOND)=2723.769 E(ANGL)=2242.811 | | E(DIHE)=1472.567 E(IMPR)=212.705 E(VDW )=379.156 E(ELEC)=-16988.661 | | E(HARM)=0.000 E(CDIH)=17.684 E(NCS )=0.000 E(NOE )=26.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.175 E(kin)=46.489 temperature=3.197 | | Etotal =47.680 grad(E)=0.262 E(BOND)=56.530 E(ANGL)=35.406 | | E(DIHE)=8.377 E(IMPR)=9.245 E(VDW )=39.048 E(ELEC)=52.889 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=6.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-2996.476 E(kin)=7247.411 temperature=498.437 | | Etotal =-10243.887 grad(E)=35.540 E(BOND)=2705.221 E(ANGL)=2207.116 | | E(DIHE)=1474.086 E(IMPR)=195.840 E(VDW )=557.938 E(ELEC)=-17432.853 | | E(HARM)=0.000 E(CDIH)=15.967 E(NCS )=0.000 E(NOE )=32.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=527.684 E(kin)=78.767 temperature=5.417 | | Etotal =493.197 grad(E)=0.718 E(BOND)=76.069 E(ANGL)=97.767 | | E(DIHE)=16.883 E(IMPR)=18.353 E(VDW )=289.194 E(ELEC)=626.259 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=6.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2757.604 E(kin)=7308.946 temperature=502.669 | | Etotal =-10066.550 grad(E)=35.276 E(BOND)=2628.841 E(ANGL)=2229.785 | | E(DIHE)=1472.842 E(IMPR)=220.829 E(VDW )=531.326 E(ELEC)=-17188.521 | | E(HARM)=0.000 E(CDIH)=12.196 E(NCS )=0.000 E(NOE )=26.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2704.624 E(kin)=7284.366 temperature=500.979 | | Etotal =-9988.990 grad(E)=35.793 E(BOND)=2714.369 E(ANGL)=2241.104 | | E(DIHE)=1463.464 E(IMPR)=210.814 E(VDW )=494.959 E(ELEC)=-17156.645 | | E(HARM)=0.000 E(CDIH)=13.237 E(NCS )=0.000 E(NOE )=29.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.428 E(kin)=58.745 temperature=4.040 | | Etotal =63.939 grad(E)=0.309 E(BOND)=59.053 E(ANGL)=46.000 | | E(DIHE)=8.030 E(IMPR)=6.619 E(VDW )=25.531 E(ELEC)=53.884 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=7.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-2975.630 E(kin)=7250.050 temperature=498.618 | | Etotal =-10225.680 grad(E)=35.558 E(BOND)=2705.875 E(ANGL)=2209.543 | | E(DIHE)=1473.327 E(IMPR)=196.910 E(VDW )=553.440 E(ELEC)=-17413.123 | | E(HARM)=0.000 E(CDIH)=15.772 E(NCS )=0.000 E(NOE )=32.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=514.101 E(kin)=78.091 temperature=5.371 | | Etotal =480.073 grad(E)=0.700 E(BOND)=75.019 E(ANGL)=95.412 | | E(DIHE)=16.637 E(IMPR)=18.188 E(VDW )=279.229 E(ELEC)=607.827 | | E(HARM)=0.000 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=6.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2629.972 E(kin)=7211.654 temperature=495.978 | | Etotal =-9841.625 grad(E)=35.970 E(BOND)=2756.993 E(ANGL)=2194.748 | | E(DIHE)=1486.172 E(IMPR)=198.507 E(VDW )=429.697 E(ELEC)=-16965.161 | | E(HARM)=0.000 E(CDIH)=16.962 E(NCS )=0.000 E(NOE )=40.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2710.447 E(kin)=7253.189 temperature=498.834 | | Etotal =-9963.637 grad(E)=35.747 E(BOND)=2713.005 E(ANGL)=2205.917 | | E(DIHE)=1483.580 E(IMPR)=193.004 E(VDW )=433.249 E(ELEC)=-17039.529 | | E(HARM)=0.000 E(CDIH)=14.640 E(NCS )=0.000 E(NOE )=32.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.462 E(kin)=57.862 temperature=3.979 | | Etotal =73.960 grad(E)=0.274 E(BOND)=56.583 E(ANGL)=41.517 | | E(DIHE)=8.541 E(IMPR)=10.619 E(VDW )=30.813 E(ELEC)=85.309 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=6.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-2957.951 E(kin)=7250.260 temperature=498.633 | | Etotal =-10208.210 grad(E)=35.570 E(BOND)=2706.350 E(ANGL)=2209.302 | | E(DIHE)=1474.011 E(IMPR)=196.649 E(VDW )=545.427 E(ELEC)=-17388.217 | | E(HARM)=0.000 E(CDIH)=15.697 E(NCS )=0.000 E(NOE )=32.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=501.180 E(kin)=76.912 temperature=5.290 | | Etotal =468.767 grad(E)=0.681 E(BOND)=73.954 E(ANGL)=92.802 | | E(DIHE)=16.424 E(IMPR)=17.810 E(VDW )=271.539 E(ELEC)=594.973 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=6.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2725.852 E(kin)=7280.492 temperature=500.712 | | Etotal =-10006.344 grad(E)=35.740 E(BOND)=2730.040 E(ANGL)=2241.160 | | E(DIHE)=1451.731 E(IMPR)=200.951 E(VDW )=509.685 E(ELEC)=-17176.788 | | E(HARM)=0.000 E(CDIH)=10.410 E(NCS )=0.000 E(NOE )=26.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2651.215 E(kin)=7283.809 temperature=500.940 | | Etotal =-9935.024 grad(E)=35.795 E(BOND)=2727.497 E(ANGL)=2199.449 | | E(DIHE)=1466.039 E(IMPR)=203.282 E(VDW )=450.943 E(ELEC)=-17030.047 | | E(HARM)=0.000 E(CDIH)=14.028 E(NCS )=0.000 E(NOE )=33.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.419 E(kin)=48.993 temperature=3.369 | | Etotal =64.702 grad(E)=0.262 E(BOND)=53.046 E(ANGL)=45.552 | | E(DIHE)=11.636 E(IMPR)=11.084 E(VDW )=46.021 E(ELEC)=90.187 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=5.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-2938.780 E(kin)=7252.357 temperature=498.777 | | Etotal =-10191.136 grad(E)=35.584 E(BOND)=2707.672 E(ANGL)=2208.686 | | E(DIHE)=1473.513 E(IMPR)=197.064 E(VDW )=539.522 E(ELEC)=-17365.832 | | E(HARM)=0.000 E(CDIH)=15.592 E(NCS )=0.000 E(NOE )=32.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=491.012 E(kin)=75.906 temperature=5.220 | | Etotal =458.959 grad(E)=0.665 E(BOND)=73.003 E(ANGL)=90.606 | | E(DIHE)=16.281 E(IMPR)=17.539 E(VDW )=264.160 E(ELEC)=583.004 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=6.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2609.377 E(kin)=7177.210 temperature=493.609 | | Etotal =-9786.587 grad(E)=36.239 E(BOND)=2727.489 E(ANGL)=2261.469 | | E(DIHE)=1473.953 E(IMPR)=222.513 E(VDW )=564.540 E(ELEC)=-17078.210 | | E(HARM)=0.000 E(CDIH)=11.337 E(NCS )=0.000 E(NOE )=30.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2740.944 E(kin)=7253.943 temperature=498.886 | | Etotal =-9994.886 grad(E)=35.611 E(BOND)=2698.139 E(ANGL)=2232.631 | | E(DIHE)=1463.833 E(IMPR)=207.625 E(VDW )=574.810 E(ELEC)=-17215.641 | | E(HARM)=0.000 E(CDIH)=14.259 E(NCS )=0.000 E(NOE )=29.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.260 E(kin)=54.604 temperature=3.755 | | Etotal =89.570 grad(E)=0.325 E(BOND)=44.387 E(ANGL)=36.340 | | E(DIHE)=10.232 E(IMPR)=8.670 E(VDW )=23.883 E(ELEC)=48.047 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=2.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2927.142 E(kin)=7252.450 temperature=498.783 | | Etotal =-10179.592 grad(E)=35.586 E(BOND)=2707.111 E(ANGL)=2210.094 | | E(DIHE)=1472.943 E(IMPR)=197.685 E(VDW )=541.598 E(ELEC)=-17356.997 | | E(HARM)=0.000 E(CDIH)=15.514 E(NCS )=0.000 E(NOE )=32.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=478.802 E(kin)=74.822 temperature=5.146 | | Etotal =448.170 grad(E)=0.650 E(BOND)=71.672 E(ANGL)=88.521 | | E(DIHE)=16.150 E(IMPR)=17.324 E(VDW )=256.473 E(ELEC)=566.820 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=6.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2724.780 E(kin)=7341.449 temperature=504.904 | | Etotal =-10066.229 grad(E)=35.646 E(BOND)=2594.759 E(ANGL)=2201.709 | | E(DIHE)=1463.417 E(IMPR)=198.230 E(VDW )=501.000 E(ELEC)=-17080.733 | | E(HARM)=0.000 E(CDIH)=14.793 E(NCS )=0.000 E(NOE )=40.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2663.986 E(kin)=7288.125 temperature=501.237 | | Etotal =-9952.111 grad(E)=35.684 E(BOND)=2697.471 E(ANGL)=2193.428 | | E(DIHE)=1464.540 E(IMPR)=211.867 E(VDW )=515.287 E(ELEC)=-17079.915 | | E(HARM)=0.000 E(CDIH)=13.385 E(NCS )=0.000 E(NOE )=31.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.891 E(kin)=42.855 temperature=2.947 | | Etotal =50.509 grad(E)=0.263 E(BOND)=50.948 E(ANGL)=27.625 | | E(DIHE)=10.354 E(IMPR)=7.346 E(VDW )=27.263 E(ELEC)=41.219 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=5.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2912.523 E(kin)=7254.432 temperature=498.920 | | Etotal =-10166.954 grad(E)=35.591 E(BOND)=2706.576 E(ANGL)=2209.168 | | E(DIHE)=1472.476 E(IMPR)=198.473 E(VDW )=540.136 E(ELEC)=-17341.603 | | E(HARM)=0.000 E(CDIH)=15.396 E(NCS )=0.000 E(NOE )=32.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=469.253 E(kin)=73.866 temperature=5.080 | | Etotal =438.810 grad(E)=0.635 E(BOND)=70.715 E(ANGL)=86.357 | | E(DIHE)=16.000 E(IMPR)=17.234 E(VDW )=249.402 E(ELEC)=554.579 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=6.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2658.472 E(kin)=7347.364 temperature=505.311 | | Etotal =-10005.836 grad(E)=35.374 E(BOND)=2642.121 E(ANGL)=2166.132 | | E(DIHE)=1463.949 E(IMPR)=218.399 E(VDW )=431.483 E(ELEC)=-16971.115 | | E(HARM)=0.000 E(CDIH)=14.608 E(NCS )=0.000 E(NOE )=28.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2707.115 E(kin)=7262.124 temperature=499.449 | | Etotal =-9969.239 grad(E)=35.685 E(BOND)=2697.793 E(ANGL)=2195.766 | | E(DIHE)=1459.873 E(IMPR)=211.425 E(VDW )=464.247 E(ELEC)=-17046.348 | | E(HARM)=0.000 E(CDIH)=14.947 E(NCS )=0.000 E(NOE )=33.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.000 E(kin)=57.396 temperature=3.947 | | Etotal =65.024 grad(E)=0.312 E(BOND)=48.785 E(ANGL)=34.295 | | E(DIHE)=9.032 E(IMPR)=8.865 E(VDW )=50.384 E(ELEC)=75.751 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=3.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2901.712 E(kin)=7254.837 temperature=498.948 | | Etotal =-10156.548 grad(E)=35.596 E(BOND)=2706.113 E(ANGL)=2208.463 | | E(DIHE)=1471.813 E(IMPR)=199.155 E(VDW )=536.142 E(ELEC)=-17326.064 | | E(HARM)=0.000 E(CDIH)=15.372 E(NCS )=0.000 E(NOE )=32.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=459.113 E(kin)=73.111 temperature=5.028 | | Etotal =429.642 grad(E)=0.623 E(BOND)=69.760 E(ANGL)=84.474 | | E(DIHE)=15.960 E(IMPR)=17.143 E(VDW )=243.615 E(ELEC)=544.077 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=6.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2638.150 E(kin)=7298.561 temperature=501.955 | | Etotal =-9936.711 grad(E)=35.678 E(BOND)=2732.695 E(ANGL)=2207.190 | | E(DIHE)=1463.582 E(IMPR)=220.035 E(VDW )=475.215 E(ELEC)=-17083.346 | | E(HARM)=0.000 E(CDIH)=18.749 E(NCS )=0.000 E(NOE )=29.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2653.434 E(kin)=7267.024 temperature=499.786 | | Etotal =-9920.458 grad(E)=35.628 E(BOND)=2708.461 E(ANGL)=2210.378 | | E(DIHE)=1469.793 E(IMPR)=218.118 E(VDW )=454.013 E(ELEC)=-17023.502 | | E(HARM)=0.000 E(CDIH)=13.919 E(NCS )=0.000 E(NOE )=28.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.528 E(kin)=42.964 temperature=2.955 | | Etotal =47.817 grad(E)=0.288 E(BOND)=58.500 E(ANGL)=35.196 | | E(DIHE)=8.076 E(IMPR)=8.799 E(VDW )=37.308 E(ELEC)=45.133 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=2.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2889.298 E(kin)=7255.446 temperature=498.990 | | Etotal =-10144.744 grad(E)=35.598 E(BOND)=2706.231 E(ANGL)=2208.559 | | E(DIHE)=1471.712 E(IMPR)=200.103 E(VDW )=532.035 E(ELEC)=-17310.936 | | E(HARM)=0.000 E(CDIH)=15.299 E(NCS )=0.000 E(NOE )=32.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=450.781 E(kin)=71.954 temperature=4.949 | | Etotal =422.048 grad(E)=0.611 E(BOND)=69.243 E(ANGL)=82.712 | | E(DIHE)=15.667 E(IMPR)=17.324 E(VDW )=238.267 E(ELEC)=534.480 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=5.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2640.172 E(kin)=7233.073 temperature=497.451 | | Etotal =-9873.245 grad(E)=35.777 E(BOND)=2684.153 E(ANGL)=2270.544 | | E(DIHE)=1464.217 E(IMPR)=225.829 E(VDW )=446.925 E(ELEC)=-17017.225 | | E(HARM)=0.000 E(CDIH)=17.498 E(NCS )=0.000 E(NOE )=34.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2646.474 E(kin)=7268.824 temperature=499.910 | | Etotal =-9915.298 grad(E)=35.631 E(BOND)=2703.821 E(ANGL)=2209.022 | | E(DIHE)=1469.974 E(IMPR)=208.542 E(VDW )=432.806 E(ELEC)=-16982.763 | | E(HARM)=0.000 E(CDIH)=11.651 E(NCS )=0.000 E(NOE )=31.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.151 E(kin)=59.016 temperature=4.059 | | Etotal =72.884 grad(E)=0.214 E(BOND)=57.077 E(ANGL)=55.760 | | E(DIHE)=7.355 E(IMPR)=7.556 E(VDW )=20.820 E(ELEC)=54.825 | | E(HARM)=0.000 E(CDIH)=4.726 E(NCS )=0.000 E(NOE )=2.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2877.735 E(kin)=7256.083 temperature=499.033 | | Etotal =-10133.818 grad(E)=35.600 E(BOND)=2706.116 E(ANGL)=2208.581 | | E(DIHE)=1471.629 E(IMPR)=200.505 E(VDW )=527.310 E(ELEC)=-17295.308 | | E(HARM)=0.000 E(CDIH)=15.126 E(NCS )=0.000 E(NOE )=32.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=443.086 E(kin)=71.448 temperature=4.914 | | Etotal =415.069 grad(E)=0.598 E(BOND)=68.714 E(ANGL)=81.630 | | E(DIHE)=15.378 E(IMPR)=17.082 E(VDW )=233.527 E(ELEC)=526.396 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=5.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2571.760 E(kin)=7241.356 temperature=498.020 | | Etotal =-9813.115 grad(E)=36.220 E(BOND)=2810.563 E(ANGL)=2232.374 | | E(DIHE)=1464.455 E(IMPR)=199.555 E(VDW )=449.757 E(ELEC)=-17006.707 | | E(HARM)=0.000 E(CDIH)=8.308 E(NCS )=0.000 E(NOE )=28.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2595.495 E(kin)=7263.646 temperature=499.554 | | Etotal =-9859.141 grad(E)=35.702 E(BOND)=2697.160 E(ANGL)=2227.537 | | E(DIHE)=1482.961 E(IMPR)=211.481 E(VDW )=417.282 E(ELEC)=-16944.003 | | E(HARM)=0.000 E(CDIH)=13.553 E(NCS )=0.000 E(NOE )=34.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.006 E(kin)=41.269 temperature=2.838 | | Etotal =42.382 grad(E)=0.257 E(BOND)=42.977 E(ANGL)=38.166 | | E(DIHE)=9.826 E(IMPR)=8.110 E(VDW )=20.837 E(ELEC)=36.580 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=6.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2864.906 E(kin)=7256.427 temperature=499.057 | | Etotal =-10121.332 grad(E)=35.604 E(BOND)=2705.709 E(ANGL)=2209.442 | | E(DIHE)=1472.144 E(IMPR)=201.004 E(VDW )=522.309 E(ELEC)=-17279.340 | | E(HARM)=0.000 E(CDIH)=15.054 E(NCS )=0.000 E(NOE )=32.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=436.894 E(kin)=70.375 temperature=4.840 | | Etotal =409.642 grad(E)=0.587 E(BOND)=67.782 E(ANGL)=80.265 | | E(DIHE)=15.352 E(IMPR)=16.934 E(VDW )=229.349 E(ELEC)=519.532 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=5.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2640.532 E(kin)=7308.016 temperature=502.605 | | Etotal =-9948.548 grad(E)=35.427 E(BOND)=2717.876 E(ANGL)=2163.987 | | E(DIHE)=1481.541 E(IMPR)=204.155 E(VDW )=495.654 E(ELEC)=-17050.037 | | E(HARM)=0.000 E(CDIH)=13.653 E(NCS )=0.000 E(NOE )=24.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2640.705 E(kin)=7277.970 temperature=500.539 | | Etotal =-9918.675 grad(E)=35.654 E(BOND)=2701.655 E(ANGL)=2216.836 | | E(DIHE)=1474.802 E(IMPR)=205.103 E(VDW )=463.520 E(ELEC)=-17022.056 | | E(HARM)=0.000 E(CDIH)=14.460 E(NCS )=0.000 E(NOE )=27.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.815 E(kin)=39.820 temperature=2.739 | | Etotal =39.106 grad(E)=0.260 E(BOND)=43.014 E(ANGL)=32.636 | | E(DIHE)=7.076 E(IMPR)=5.792 E(VDW )=27.971 E(ELEC)=43.474 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=5.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2855.158 E(kin)=7257.363 temperature=499.121 | | Etotal =-10112.521 grad(E)=35.606 E(BOND)=2705.533 E(ANGL)=2209.764 | | E(DIHE)=1472.260 E(IMPR)=201.182 E(VDW )=519.753 E(ELEC)=-17268.154 | | E(HARM)=0.000 E(CDIH)=15.028 E(NCS )=0.000 E(NOE )=32.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=429.758 E(kin)=69.466 temperature=4.778 | | Etotal =402.847 grad(E)=0.577 E(BOND)=66.902 E(ANGL)=78.809 | | E(DIHE)=15.096 E(IMPR)=16.626 E(VDW )=224.704 E(ELEC)=510.894 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=6.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2658.281 E(kin)=7155.117 temperature=492.089 | | Etotal =-9813.398 grad(E)=36.179 E(BOND)=2780.939 E(ANGL)=2204.036 | | E(DIHE)=1496.052 E(IMPR)=213.299 E(VDW )=454.120 E(ELEC)=-17000.846 | | E(HARM)=0.000 E(CDIH)=11.729 E(NCS )=0.000 E(NOE )=27.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2671.588 E(kin)=7271.187 temperature=500.072 | | Etotal =-9942.775 grad(E)=35.587 E(BOND)=2693.297 E(ANGL)=2184.999 | | E(DIHE)=1476.686 E(IMPR)=216.682 E(VDW )=494.616 E(ELEC)=-17054.399 | | E(HARM)=0.000 E(CDIH)=13.000 E(NCS )=0.000 E(NOE )=32.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.443 E(kin)=36.077 temperature=2.481 | | Etotal =35.544 grad(E)=0.222 E(BOND)=35.740 E(ANGL)=35.866 | | E(DIHE)=8.772 E(IMPR)=8.438 E(VDW )=22.697 E(ELEC)=32.659 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=5.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2847.509 E(kin)=7257.939 temperature=499.161 | | Etotal =-10105.448 grad(E)=35.606 E(BOND)=2705.023 E(ANGL)=2208.732 | | E(DIHE)=1472.444 E(IMPR)=201.828 E(VDW )=518.705 E(ELEC)=-17259.247 | | E(HARM)=0.000 E(CDIH)=14.944 E(NCS )=0.000 E(NOE )=32.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=422.311 E(kin)=68.457 temperature=4.708 | | Etotal =395.887 grad(E)=0.566 E(BOND)=65.943 E(ANGL)=77.654 | | E(DIHE)=14.913 E(IMPR)=16.658 E(VDW )=220.079 E(ELEC)=502.002 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=5.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2567.623 E(kin)=7302.250 temperature=502.208 | | Etotal =-9869.873 grad(E)=35.552 E(BOND)=2646.546 E(ANGL)=2186.418 | | E(DIHE)=1491.476 E(IMPR)=221.369 E(VDW )=468.093 E(ELEC)=-16923.198 | | E(HARM)=0.000 E(CDIH)=14.039 E(NCS )=0.000 E(NOE )=25.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2645.760 E(kin)=7261.095 temperature=499.378 | | Etotal =-9906.854 grad(E)=35.617 E(BOND)=2679.176 E(ANGL)=2216.037 | | E(DIHE)=1486.771 E(IMPR)=207.390 E(VDW )=424.188 E(ELEC)=-16963.262 | | E(HARM)=0.000 E(CDIH)=15.015 E(NCS )=0.000 E(NOE )=27.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.494 E(kin)=59.309 temperature=4.079 | | Etotal =75.823 grad(E)=0.427 E(BOND)=44.752 E(ANGL)=40.108 | | E(DIHE)=6.931 E(IMPR)=5.585 E(VDW )=16.773 E(ELEC)=47.221 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=2.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2839.439 E(kin)=7258.066 temperature=499.170 | | Etotal =-10097.505 grad(E)=35.606 E(BOND)=2703.989 E(ANGL)=2209.024 | | E(DIHE)=1473.017 E(IMPR)=202.050 E(VDW )=514.925 E(ELEC)=-17247.408 | | E(HARM)=0.000 E(CDIH)=14.947 E(NCS )=0.000 E(NOE )=31.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=415.750 E(kin)=68.117 temperature=4.685 | | Etotal =390.131 grad(E)=0.561 E(BOND)=65.424 E(ANGL)=76.521 | | E(DIHE)=14.943 E(IMPR)=16.396 E(VDW )=216.452 E(ELEC)=495.358 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=5.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2664.461 E(kin)=7373.812 temperature=507.130 | | Etotal =-10038.273 grad(E)=35.083 E(BOND)=2671.062 E(ANGL)=2125.807 | | E(DIHE)=1483.356 E(IMPR)=208.036 E(VDW )=488.773 E(ELEC)=-17060.362 | | E(HARM)=0.000 E(CDIH)=11.254 E(NCS )=0.000 E(NOE )=33.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2620.889 E(kin)=7283.718 temperature=500.934 | | Etotal =-9904.607 grad(E)=35.616 E(BOND)=2693.809 E(ANGL)=2199.777 | | E(DIHE)=1494.538 E(IMPR)=223.070 E(VDW )=431.890 E(ELEC)=-16988.300 | | E(HARM)=0.000 E(CDIH)=12.578 E(NCS )=0.000 E(NOE )=28.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.518 E(kin)=46.059 temperature=3.168 | | Etotal =54.643 grad(E)=0.337 E(BOND)=45.347 E(ANGL)=42.326 | | E(DIHE)=6.718 E(IMPR)=5.046 E(VDW )=44.507 E(ELEC)=42.179 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=5.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2831.033 E(kin)=7259.052 temperature=499.238 | | Etotal =-10090.086 grad(E)=35.606 E(BOND)=2703.597 E(ANGL)=2208.669 | | E(DIHE)=1473.845 E(IMPR)=202.859 E(VDW )=511.731 E(ELEC)=-17237.442 | | E(HARM)=0.000 E(CDIH)=14.856 E(NCS )=0.000 E(NOE )=31.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=409.876 E(kin)=67.583 temperature=4.648 | | Etotal =384.498 grad(E)=0.555 E(BOND)=64.797 E(ANGL)=75.513 | | E(DIHE)=15.283 E(IMPR)=16.607 E(VDW )=213.027 E(ELEC)=488.357 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=5.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2599.790 E(kin)=7235.776 temperature=497.637 | | Etotal =-9835.566 grad(E)=35.375 E(BOND)=2667.686 E(ANGL)=2220.768 | | E(DIHE)=1460.458 E(IMPR)=217.922 E(VDW )=468.914 E(ELEC)=-16923.374 | | E(HARM)=0.000 E(CDIH)=19.792 E(NCS )=0.000 E(NOE )=32.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2690.787 E(kin)=7258.333 temperature=499.188 | | Etotal =-9949.121 grad(E)=35.549 E(BOND)=2684.159 E(ANGL)=2184.095 | | E(DIHE)=1467.023 E(IMPR)=215.356 E(VDW )=487.185 E(ELEC)=-17034.541 | | E(HARM)=0.000 E(CDIH)=14.455 E(NCS )=0.000 E(NOE )=33.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.183 E(kin)=57.001 temperature=3.920 | | Etotal =79.629 grad(E)=0.383 E(BOND)=39.368 E(ANGL)=43.197 | | E(DIHE)=7.698 E(IMPR)=9.594 E(VDW )=18.531 E(ELEC)=47.219 | | E(HARM)=0.000 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=3.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2825.839 E(kin)=7259.026 temperature=499.236 | | Etotal =-10084.865 grad(E)=35.604 E(BOND)=2702.878 E(ANGL)=2207.758 | | E(DIHE)=1473.592 E(IMPR)=203.321 E(VDW )=510.822 E(ELEC)=-17229.927 | | E(HARM)=0.000 E(CDIH)=14.841 E(NCS )=0.000 E(NOE )=31.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=403.179 E(kin)=67.221 temperature=4.623 | | Etotal =378.559 grad(E)=0.549 E(BOND)=64.141 E(ANGL)=74.711 | | E(DIHE)=15.126 E(IMPR)=16.570 E(VDW )=209.127 E(ELEC)=480.844 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=5.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2597.139 E(kin)=7309.061 temperature=502.677 | | Etotal =-9906.200 grad(E)=35.111 E(BOND)=2684.025 E(ANGL)=2153.705 | | E(DIHE)=1454.713 E(IMPR)=220.804 E(VDW )=366.860 E(ELEC)=-16839.647 | | E(HARM)=0.000 E(CDIH)=18.980 E(NCS )=0.000 E(NOE )=34.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2537.139 E(kin)=7271.718 temperature=500.109 | | Etotal =-9808.858 grad(E)=35.679 E(BOND)=2693.012 E(ANGL)=2206.363 | | E(DIHE)=1473.995 E(IMPR)=218.138 E(VDW )=411.272 E(ELEC)=-16858.329 | | E(HARM)=0.000 E(CDIH)=16.453 E(NCS )=0.000 E(NOE )=30.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.680 E(kin)=62.775 temperature=4.317 | | Etotal =69.421 grad(E)=0.442 E(BOND)=38.510 E(ANGL)=47.251 | | E(DIHE)=9.431 E(IMPR)=8.810 E(VDW )=31.679 E(ELEC)=36.760 | | E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=5.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2815.528 E(kin)=7259.479 temperature=499.267 | | Etotal =-10075.007 grad(E)=35.607 E(BOND)=2702.525 E(ANGL)=2207.709 | | E(DIHE)=1473.607 E(IMPR)=203.851 E(VDW )=507.267 E(ELEC)=-17216.656 | | E(HARM)=0.000 E(CDIH)=14.898 E(NCS )=0.000 E(NOE )=31.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=399.567 E(kin)=67.109 temperature=4.615 | | Etotal =375.479 grad(E)=0.546 E(BOND)=63.430 E(ANGL)=73.906 | | E(DIHE)=14.960 E(IMPR)=16.586 E(VDW )=206.275 E(ELEC)=477.239 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=5.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2607.657 E(kin)=7319.792 temperature=503.415 | | Etotal =-9927.448 grad(E)=35.157 E(BOND)=2684.981 E(ANGL)=2170.754 | | E(DIHE)=1478.107 E(IMPR)=205.026 E(VDW )=398.491 E(ELEC)=-16915.301 | | E(HARM)=0.000 E(CDIH)=16.065 E(NCS )=0.000 E(NOE )=34.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2612.922 E(kin)=7272.485 temperature=500.161 | | Etotal =-9885.407 grad(E)=35.570 E(BOND)=2683.877 E(ANGL)=2184.593 | | E(DIHE)=1458.549 E(IMPR)=213.200 E(VDW )=368.679 E(ELEC)=-16838.051 | | E(HARM)=0.000 E(CDIH)=15.385 E(NCS )=0.000 E(NOE )=28.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.329 E(kin)=54.868 temperature=3.774 | | Etotal =60.784 grad(E)=0.475 E(BOND)=35.898 E(ANGL)=45.277 | | E(DIHE)=9.894 E(IMPR)=5.067 E(VDW )=34.986 E(ELEC)=43.035 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=4.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2808.542 E(kin)=7259.927 temperature=499.298 | | Etotal =-10068.469 grad(E)=35.606 E(BOND)=2701.882 E(ANGL)=2206.912 | | E(DIHE)=1473.088 E(IMPR)=204.173 E(VDW )=502.488 E(ELEC)=-17203.601 | | E(HARM)=0.000 E(CDIH)=14.915 E(NCS )=0.000 E(NOE )=31.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=394.382 E(kin)=66.766 temperature=4.592 | | Etotal =370.739 grad(E)=0.544 E(BOND)=62.775 E(ANGL)=73.228 | | E(DIHE)=15.067 E(IMPR)=16.413 E(VDW )=204.362 E(ELEC)=474.067 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=5.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2625.161 E(kin)=7153.166 temperature=491.955 | | Etotal =-9778.327 grad(E)=35.955 E(BOND)=2681.809 E(ANGL)=2327.087 | | E(DIHE)=1478.312 E(IMPR)=209.495 E(VDW )=431.288 E(ELEC)=-16958.950 | | E(HARM)=0.000 E(CDIH)=18.498 E(NCS )=0.000 E(NOE )=34.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2593.285 E(kin)=7270.275 temperature=500.009 | | Etotal =-9863.559 grad(E)=35.549 E(BOND)=2680.025 E(ANGL)=2201.323 | | E(DIHE)=1471.552 E(IMPR)=216.124 E(VDW )=427.686 E(ELEC)=-16906.458 | | E(HARM)=0.000 E(CDIH)=13.094 E(NCS )=0.000 E(NOE )=33.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.395 E(kin)=58.658 temperature=4.034 | | Etotal =66.182 grad(E)=0.490 E(BOND)=39.121 E(ANGL)=48.725 | | E(DIHE)=8.373 E(IMPR)=9.386 E(VDW )=24.008 E(ELEC)=53.152 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=7.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2801.367 E(kin)=7260.272 temperature=499.321 | | Etotal =-10061.639 grad(E)=35.604 E(BOND)=2701.154 E(ANGL)=2206.725 | | E(DIHE)=1473.036 E(IMPR)=204.571 E(VDW )=499.994 E(ELEC)=-17193.696 | | E(HARM)=0.000 E(CDIH)=14.854 E(NCS )=0.000 E(NOE )=31.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=389.711 E(kin)=66.538 temperature=4.576 | | Etotal =366.558 grad(E)=0.542 E(BOND)=62.255 E(ANGL)=72.551 | | E(DIHE)=14.895 E(IMPR)=16.369 E(VDW )=201.423 E(ELEC)=469.241 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=5.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2551.405 E(kin)=7249.279 temperature=498.565 | | Etotal =-9800.684 grad(E)=35.873 E(BOND)=2659.151 E(ANGL)=2248.770 | | E(DIHE)=1473.649 E(IMPR)=196.256 E(VDW )=475.379 E(ELEC)=-16897.238 | | E(HARM)=0.000 E(CDIH)=8.461 E(NCS )=0.000 E(NOE )=34.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2619.120 E(kin)=7264.374 temperature=499.604 | | Etotal =-9883.495 grad(E)=35.472 E(BOND)=2676.611 E(ANGL)=2210.549 | | E(DIHE)=1474.698 E(IMPR)=201.218 E(VDW )=464.862 E(ELEC)=-16961.811 | | E(HARM)=0.000 E(CDIH)=14.427 E(NCS )=0.000 E(NOE )=35.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.403 E(kin)=53.411 temperature=3.673 | | Etotal =66.948 grad(E)=0.318 E(BOND)=41.853 E(ANGL)=37.988 | | E(DIHE)=5.579 E(IMPR)=5.970 E(VDW )=32.303 E(ELEC)=65.531 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=8.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2795.488 E(kin)=7260.405 temperature=499.331 | | Etotal =-10055.892 grad(E)=35.600 E(BOND)=2700.362 E(ANGL)=2206.849 | | E(DIHE)=1473.090 E(IMPR)=204.463 E(VDW )=498.861 E(ELEC)=-17186.216 | | E(HARM)=0.000 E(CDIH)=14.841 E(NCS )=0.000 E(NOE )=31.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=384.789 E(kin)=66.159 temperature=4.550 | | Etotal =362.168 grad(E)=0.537 E(BOND)=61.855 E(ANGL)=71.700 | | E(DIHE)=14.689 E(IMPR)=16.150 E(VDW )=198.330 E(ELEC)=463.575 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=6.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2523.836 E(kin)=7291.515 temperature=501.470 | | Etotal =-9815.351 grad(E)=35.561 E(BOND)=2643.574 E(ANGL)=2168.277 | | E(DIHE)=1477.355 E(IMPR)=223.751 E(VDW )=388.589 E(ELEC)=-16764.929 | | E(HARM)=0.000 E(CDIH)=9.541 E(NCS )=0.000 E(NOE )=38.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2543.182 E(kin)=7266.436 temperature=499.745 | | Etotal =-9809.618 grad(E)=35.555 E(BOND)=2698.597 E(ANGL)=2183.215 | | E(DIHE)=1477.894 E(IMPR)=218.286 E(VDW )=454.882 E(ELEC)=-16889.245 | | E(HARM)=0.000 E(CDIH)=12.749 E(NCS )=0.000 E(NOE )=34.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.367 E(kin)=56.420 temperature=3.880 | | Etotal =55.589 grad(E)=0.259 E(BOND)=42.862 E(ANGL)=41.052 | | E(DIHE)=7.403 E(IMPR)=7.928 E(VDW )=35.645 E(ELEC)=48.055 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=7.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2787.603 E(kin)=7260.593 temperature=499.344 | | Etotal =-10048.196 grad(E)=35.598 E(BOND)=2700.307 E(ANGL)=2206.110 | | E(DIHE)=1473.240 E(IMPR)=204.895 E(VDW )=497.487 E(ELEC)=-17176.935 | | E(HARM)=0.000 E(CDIH)=14.775 E(NCS )=0.000 E(NOE )=31.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=381.283 E(kin)=65.885 temperature=4.531 | | Etotal =359.165 grad(E)=0.530 E(BOND)=61.351 E(ANGL)=71.062 | | E(DIHE)=14.541 E(IMPR)=16.137 E(VDW )=195.458 E(ELEC)=459.269 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=6.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2451.550 E(kin)=7308.695 temperature=502.652 | | Etotal =-9760.245 grad(E)=35.552 E(BOND)=2642.409 E(ANGL)=2172.040 | | E(DIHE)=1477.166 E(IMPR)=211.352 E(VDW )=365.370 E(ELEC)=-16658.844 | | E(HARM)=0.000 E(CDIH)=5.925 E(NCS )=0.000 E(NOE )=24.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2509.757 E(kin)=7262.280 temperature=499.460 | | Etotal =-9772.037 grad(E)=35.563 E(BOND)=2686.695 E(ANGL)=2212.583 | | E(DIHE)=1475.709 E(IMPR)=218.084 E(VDW )=314.759 E(ELEC)=-16723.399 | | E(HARM)=0.000 E(CDIH)=13.961 E(NCS )=0.000 E(NOE )=29.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.846 E(kin)=50.302 temperature=3.459 | | Etotal =62.058 grad(E)=0.303 E(BOND)=39.510 E(ANGL)=48.081 | | E(DIHE)=8.647 E(IMPR)=7.408 E(VDW )=32.572 E(ELEC)=45.783 | | E(HARM)=0.000 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=5.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2779.184 E(kin)=7260.644 temperature=499.347 | | Etotal =-10039.828 grad(E)=35.597 E(BOND)=2699.894 E(ANGL)=2206.306 | | E(DIHE)=1473.315 E(IMPR)=205.295 E(VDW )=491.949 E(ELEC)=-17163.192 | | E(HARM)=0.000 E(CDIH)=14.751 E(NCS )=0.000 E(NOE )=31.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=378.525 E(kin)=65.468 temperature=4.503 | | Etotal =356.999 grad(E)=0.525 E(BOND)=60.849 E(ANGL)=70.485 | | E(DIHE)=14.404 E(IMPR)=16.103 E(VDW )=195.088 E(ELEC)=458.960 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=6.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2468.227 E(kin)=7293.469 temperature=501.605 | | Etotal =-9761.696 grad(E)=35.605 E(BOND)=2656.098 E(ANGL)=2156.774 | | E(DIHE)=1470.911 E(IMPR)=215.053 E(VDW )=334.252 E(ELEC)=-16636.759 | | E(HARM)=0.000 E(CDIH)=15.870 E(NCS )=0.000 E(NOE )=26.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2440.631 E(kin)=7272.312 temperature=500.149 | | Etotal =-9712.943 grad(E)=35.650 E(BOND)=2699.334 E(ANGL)=2226.419 | | E(DIHE)=1467.646 E(IMPR)=221.562 E(VDW )=394.584 E(ELEC)=-16764.247 | | E(HARM)=0.000 E(CDIH)=15.080 E(NCS )=0.000 E(NOE )=26.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.127 E(kin)=41.369 temperature=2.845 | | Etotal =47.122 grad(E)=0.269 E(BOND)=38.298 E(ANGL)=33.128 | | E(DIHE)=5.791 E(IMPR)=5.264 E(VDW )=27.492 E(ELEC)=35.853 | | E(HARM)=0.000 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=2.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2769.226 E(kin)=7260.987 temperature=499.371 | | Etotal =-10030.214 grad(E)=35.599 E(BOND)=2699.878 E(ANGL)=2206.898 | | E(DIHE)=1473.148 E(IMPR)=205.773 E(VDW )=489.086 E(ELEC)=-17151.458 | | E(HARM)=0.000 E(CDIH)=14.760 E(NCS )=0.000 E(NOE )=31.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=377.301 E(kin)=64.917 temperature=4.465 | | Etotal =356.111 grad(E)=0.519 E(BOND)=60.307 E(ANGL)=69.755 | | E(DIHE)=14.258 E(IMPR)=16.126 E(VDW )=192.958 E(ELEC)=457.198 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=6.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2597.268 E(kin)=7374.759 temperature=507.195 | | Etotal =-9972.027 grad(E)=34.903 E(BOND)=2674.512 E(ANGL)=2090.879 | | E(DIHE)=1464.483 E(IMPR)=214.861 E(VDW )=417.177 E(ELEC)=-16878.455 | | E(HARM)=0.000 E(CDIH)=14.557 E(NCS )=0.000 E(NOE )=29.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2525.841 E(kin)=7286.078 temperature=501.096 | | Etotal =-9811.918 grad(E)=35.485 E(BOND)=2677.695 E(ANGL)=2202.111 | | E(DIHE)=1471.548 E(IMPR)=217.066 E(VDW )=353.052 E(ELEC)=-16778.235 | | E(HARM)=0.000 E(CDIH)=14.171 E(NCS )=0.000 E(NOE )=30.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.530 E(kin)=46.385 temperature=3.190 | | Etotal =70.850 grad(E)=0.353 E(BOND)=41.889 E(ANGL)=42.160 | | E(DIHE)=12.591 E(IMPR)=14.500 E(VDW )=52.444 E(ELEC)=91.869 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=6.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2762.272 E(kin)=7261.704 temperature=499.420 | | Etotal =-10023.977 grad(E)=35.595 E(BOND)=2699.244 E(ANGL)=2206.761 | | E(DIHE)=1473.102 E(IMPR)=206.096 E(VDW )=485.199 E(ELEC)=-17140.795 | | E(HARM)=0.000 E(CDIH)=14.743 E(NCS )=0.000 E(NOE )=31.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=374.169 E(kin)=64.597 temperature=4.443 | | Etotal =353.069 grad(E)=0.516 E(BOND)=59.973 E(ANGL)=69.124 | | E(DIHE)=14.215 E(IMPR)=16.191 E(VDW )=191.732 E(ELEC)=455.154 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=6.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2575.284 E(kin)=7243.740 temperature=498.184 | | Etotal =-9819.024 grad(E)=35.481 E(BOND)=2696.387 E(ANGL)=2194.734 | | E(DIHE)=1464.180 E(IMPR)=193.141 E(VDW )=434.549 E(ELEC)=-16837.921 | | E(HARM)=0.000 E(CDIH)=8.851 E(NCS )=0.000 E(NOE )=27.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2641.540 E(kin)=7265.298 temperature=499.667 | | Etotal =-9906.838 grad(E)=35.377 E(BOND)=2660.017 E(ANGL)=2162.780 | | E(DIHE)=1461.800 E(IMPR)=205.944 E(VDW )=433.563 E(ELEC)=-16877.256 | | E(HARM)=0.000 E(CDIH)=17.839 E(NCS )=0.000 E(NOE )=28.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.091 E(kin)=53.912 temperature=3.708 | | Etotal =73.891 grad(E)=0.315 E(BOND)=36.573 E(ANGL)=42.387 | | E(DIHE)=8.598 E(IMPR)=8.389 E(VDW )=28.535 E(ELEC)=28.101 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=4.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2758.919 E(kin)=7261.804 temperature=499.427 | | Etotal =-10020.723 grad(E)=35.589 E(BOND)=2698.154 E(ANGL)=2205.539 | | E(DIHE)=1472.788 E(IMPR)=206.092 E(VDW )=483.765 E(ELEC)=-17133.474 | | E(HARM)=0.000 E(CDIH)=14.829 E(NCS )=0.000 E(NOE )=31.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=369.563 E(kin)=64.326 temperature=4.424 | | Etotal =348.880 grad(E)=0.512 E(BOND)=59.796 E(ANGL)=68.903 | | E(DIHE)=14.212 E(IMPR)=16.026 E(VDW )=189.300 E(ELEC)=450.897 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=6.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2566.824 E(kin)=7308.622 temperature=502.647 | | Etotal =-9875.446 grad(E)=35.441 E(BOND)=2661.146 E(ANGL)=2197.753 | | E(DIHE)=1447.640 E(IMPR)=189.158 E(VDW )=458.736 E(ELEC)=-16893.257 | | E(HARM)=0.000 E(CDIH)=14.438 E(NCS )=0.000 E(NOE )=48.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2542.863 E(kin)=7270.947 temperature=500.056 | | Etotal =-9813.810 grad(E)=35.502 E(BOND)=2673.115 E(ANGL)=2193.415 | | E(DIHE)=1448.277 E(IMPR)=192.807 E(VDW )=414.636 E(ELEC)=-16786.795 | | E(HARM)=0.000 E(CDIH)=17.014 E(NCS )=0.000 E(NOE )=33.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.588 E(kin)=41.702 temperature=2.868 | | Etotal =45.398 grad(E)=0.218 E(BOND)=43.754 E(ANGL)=31.428 | | E(DIHE)=8.383 E(IMPR)=14.637 E(VDW )=38.963 E(ELEC)=47.715 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=6.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2753.079 E(kin)=7262.051 temperature=499.444 | | Etotal =-10015.130 grad(E)=35.587 E(BOND)=2697.478 E(ANGL)=2205.212 | | E(DIHE)=1472.126 E(IMPR)=205.733 E(VDW )=481.896 E(ELEC)=-17124.104 | | E(HARM)=0.000 E(CDIH)=14.888 E(NCS )=0.000 E(NOE )=31.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=366.236 E(kin)=63.838 temperature=4.390 | | Etotal =345.846 grad(E)=0.507 E(BOND)=59.558 E(ANGL)=68.190 | | E(DIHE)=14.636 E(IMPR)=16.134 E(VDW )=187.170 E(ELEC)=448.369 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=6.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2685.793 E(kin)=7289.981 temperature=501.365 | | Etotal =-9975.774 grad(E)=35.633 E(BOND)=2640.248 E(ANGL)=2172.341 | | E(DIHE)=1442.833 E(IMPR)=216.785 E(VDW )=414.511 E(ELEC)=-16910.586 | | E(HARM)=0.000 E(CDIH)=15.531 E(NCS )=0.000 E(NOE )=32.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2642.618 E(kin)=7285.568 temperature=501.061 | | Etotal =-9928.186 grad(E)=35.397 E(BOND)=2665.695 E(ANGL)=2154.904 | | E(DIHE)=1451.606 E(IMPR)=206.850 E(VDW )=447.921 E(ELEC)=-16906.376 | | E(HARM)=0.000 E(CDIH)=15.933 E(NCS )=0.000 E(NOE )=35.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.594 E(kin)=45.574 temperature=3.134 | | Etotal =55.388 grad(E)=0.304 E(BOND)=37.995 E(ANGL)=43.000 | | E(DIHE)=12.465 E(IMPR)=7.306 E(VDW )=23.636 E(ELEC)=27.678 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=6.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2750.172 E(kin)=7262.670 temperature=499.486 | | Etotal =-10012.842 grad(E)=35.582 E(BOND)=2696.641 E(ANGL)=2203.888 | | E(DIHE)=1471.586 E(IMPR)=205.762 E(VDW )=481.002 E(ELEC)=-17118.375 | | E(HARM)=0.000 E(CDIH)=14.916 E(NCS )=0.000 E(NOE )=31.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=361.871 E(kin)=63.536 temperature=4.370 | | Etotal =341.667 grad(E)=0.504 E(BOND)=59.310 E(ANGL)=68.125 | | E(DIHE)=14.948 E(IMPR)=15.966 E(VDW )=184.811 E(ELEC)=443.824 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=6.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2573.928 E(kin)=7261.878 temperature=499.432 | | Etotal =-9835.806 grad(E)=35.390 E(BOND)=2622.868 E(ANGL)=2198.145 | | E(DIHE)=1446.260 E(IMPR)=209.442 E(VDW )=395.654 E(ELEC)=-16757.173 | | E(HARM)=0.000 E(CDIH)=24.325 E(NCS )=0.000 E(NOE )=24.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2631.510 E(kin)=7254.810 temperature=498.946 | | Etotal =-9886.320 grad(E)=35.420 E(BOND)=2662.092 E(ANGL)=2199.356 | | E(DIHE)=1451.417 E(IMPR)=206.412 E(VDW )=389.175 E(ELEC)=-16842.131 | | E(HARM)=0.000 E(CDIH)=16.388 E(NCS )=0.000 E(NOE )=30.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.219 E(kin)=37.191 temperature=2.558 | | Etotal =61.104 grad(E)=0.145 E(BOND)=34.448 E(ANGL)=31.552 | | E(DIHE)=9.145 E(IMPR)=5.068 E(VDW )=24.514 E(ELEC)=43.613 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=4.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2747.130 E(kin)=7262.469 temperature=499.473 | | Etotal =-10009.598 grad(E)=35.578 E(BOND)=2695.755 E(ANGL)=2203.772 | | E(DIHE)=1471.069 E(IMPR)=205.779 E(VDW )=478.648 E(ELEC)=-17111.292 | | E(HARM)=0.000 E(CDIH)=14.954 E(NCS )=0.000 E(NOE )=31.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=357.795 E(kin)=63.011 temperature=4.334 | | Etotal =337.992 grad(E)=0.498 E(BOND)=59.057 E(ANGL)=67.439 | | E(DIHE)=15.167 E(IMPR)=15.781 E(VDW )=183.045 E(ELEC)=440.323 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=6.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2583.747 E(kin)=7255.309 temperature=498.980 | | Etotal =-9839.055 grad(E)=35.532 E(BOND)=2645.331 E(ANGL)=2188.579 | | E(DIHE)=1441.467 E(IMPR)=209.855 E(VDW )=430.082 E(ELEC)=-16792.094 | | E(HARM)=0.000 E(CDIH)=13.733 E(NCS )=0.000 E(NOE )=23.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2545.999 E(kin)=7271.337 temperature=500.082 | | Etotal =-9817.336 grad(E)=35.528 E(BOND)=2674.134 E(ANGL)=2182.640 | | E(DIHE)=1436.247 E(IMPR)=212.325 E(VDW )=400.776 E(ELEC)=-16769.057 | | E(HARM)=0.000 E(CDIH)=16.049 E(NCS )=0.000 E(NOE )=29.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.514 E(kin)=43.306 temperature=2.978 | | Etotal =48.598 grad(E)=0.232 E(BOND)=40.568 E(ANGL)=45.235 | | E(DIHE)=5.591 E(IMPR)=5.564 E(VDW )=16.240 E(ELEC)=25.731 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=4.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2742.102 E(kin)=7262.690 temperature=499.488 | | Etotal =-10004.792 grad(E)=35.577 E(BOND)=2695.215 E(ANGL)=2203.243 | | E(DIHE)=1470.198 E(IMPR)=205.942 E(VDW )=476.701 E(ELEC)=-17102.736 | | E(HARM)=0.000 E(CDIH)=14.981 E(NCS )=0.000 E(NOE )=31.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=354.712 E(kin)=62.609 temperature=4.306 | | Etotal =335.176 grad(E)=0.493 E(BOND)=58.763 E(ANGL)=67.055 | | E(DIHE)=15.957 E(IMPR)=15.641 E(VDW )=181.169 E(ELEC)=438.074 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=6.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4878 SELRPN: 0 atoms have been selected out of 4878 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : -0.06828 -0.05039 0.00718 ang. mom. [amu A/ps] : -3836.87764 -84105.76820 63772.91654 kin. ener. [Kcal/mol] : 2.11405 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12598 exclusions, 4287 interactions(1-4) and 8311 GB exclusions NBONDS: found 623058 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-152.791 E(kin)=7267.029 temperature=499.786 | | Etotal =-7419.821 grad(E)=46.145 E(BOND)=3962.651 E(ANGL)=2245.574 | | E(DIHE)=2402.446 E(IMPR)=293.798 E(VDW )=430.082 E(ELEC)=-16792.094 | | E(HARM)=0.000 E(CDIH)=13.733 E(NCS )=0.000 E(NOE )=23.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1487.277 E(kin)=7301.442 temperature=502.153 | | Etotal =-8788.719 grad(E)=39.493 E(BOND)=2853.709 E(ANGL)=2131.352 | | E(DIHE)=2313.730 E(IMPR)=263.528 E(VDW )=471.349 E(ELEC)=-16873.105 | | E(HARM)=0.000 E(CDIH)=16.728 E(NCS )=0.000 E(NOE )=33.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1187.747 E(kin)=7424.321 temperature=510.604 | | Etotal =-8612.067 grad(E)=40.143 E(BOND)=2874.411 E(ANGL)=2196.720 | | E(DIHE)=2337.274 E(IMPR)=270.425 E(VDW )=430.929 E(ELEC)=-16775.128 | | E(HARM)=0.000 E(CDIH)=18.457 E(NCS )=0.000 E(NOE )=34.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=310.637 E(kin)=228.601 temperature=15.722 | | Etotal =194.524 grad(E)=1.263 E(BOND)=146.189 E(ANGL)=57.830 | | E(DIHE)=22.529 E(IMPR)=13.456 E(VDW )=25.721 E(ELEC)=43.325 | | E(HARM)=0.000 E(CDIH)=9.081 E(NCS )=0.000 E(NOE )=6.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1553.419 E(kin)=7275.029 temperature=500.336 | | Etotal =-8828.448 grad(E)=39.199 E(BOND)=2796.685 E(ANGL)=2187.323 | | E(DIHE)=2309.346 E(IMPR)=261.690 E(VDW )=556.393 E(ELEC)=-16982.276 | | E(HARM)=0.000 E(CDIH)=16.653 E(NCS )=0.000 E(NOE )=25.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1579.939 E(kin)=7277.210 temperature=500.486 | | Etotal =-8857.150 grad(E)=39.455 E(BOND)=2780.964 E(ANGL)=2151.959 | | E(DIHE)=2309.775 E(IMPR)=250.454 E(VDW )=469.841 E(ELEC)=-16876.280 | | E(HARM)=0.000 E(CDIH)=19.612 E(NCS )=0.000 E(NOE )=36.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.982 E(kin)=63.799 temperature=4.388 | | Etotal =65.211 grad(E)=0.257 E(BOND)=62.229 E(ANGL)=41.658 | | E(DIHE)=9.566 E(IMPR)=6.293 E(VDW )=49.754 E(ELEC)=40.963 | | E(HARM)=0.000 E(CDIH)=9.009 E(NCS )=0.000 E(NOE )=5.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1383.843 E(kin)=7350.766 temperature=505.545 | | Etotal =-8734.609 grad(E)=39.799 E(BOND)=2827.688 E(ANGL)=2174.339 | | E(DIHE)=2323.524 E(IMPR)=260.439 E(VDW )=450.385 E(ELEC)=-16825.704 | | E(HARM)=0.000 E(CDIH)=19.035 E(NCS )=0.000 E(NOE )=35.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=295.874 E(kin)=183.234 temperature=12.602 | | Etotal =189.901 grad(E)=0.974 E(BOND)=121.676 E(ANGL)=55.143 | | E(DIHE)=22.104 E(IMPR)=14.493 E(VDW )=44.125 E(ELEC)=65.844 | | E(HARM)=0.000 E(CDIH)=9.063 E(NCS )=0.000 E(NOE )=5.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1717.439 E(kin)=7249.061 temperature=498.550 | | Etotal =-8966.500 grad(E)=39.279 E(BOND)=2760.753 E(ANGL)=2150.963 | | E(DIHE)=2296.810 E(IMPR)=252.466 E(VDW )=420.025 E(ELEC)=-16897.624 | | E(HARM)=0.000 E(CDIH)=14.886 E(NCS )=0.000 E(NOE )=35.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1626.780 E(kin)=7292.001 temperature=501.504 | | Etotal =-8918.781 grad(E)=39.208 E(BOND)=2760.370 E(ANGL)=2139.095 | | E(DIHE)=2308.384 E(IMPR)=261.681 E(VDW )=476.247 E(ELEC)=-16915.992 | | E(HARM)=0.000 E(CDIH)=18.980 E(NCS )=0.000 E(NOE )=32.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.308 E(kin)=60.617 temperature=4.169 | | Etotal =87.394 grad(E)=0.438 E(BOND)=61.261 E(ANGL)=33.420 | | E(DIHE)=18.579 E(IMPR)=11.397 E(VDW )=49.531 E(ELEC)=38.670 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=4.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1464.822 E(kin)=7331.177 temperature=504.198 | | Etotal =-8795.999 grad(E)=39.602 E(BOND)=2805.249 E(ANGL)=2162.591 | | E(DIHE)=2318.478 E(IMPR)=260.853 E(VDW )=459.006 E(ELEC)=-16855.800 | | E(HARM)=0.000 E(CDIH)=19.016 E(NCS )=0.000 E(NOE )=34.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=269.683 E(kin)=156.126 temperature=10.737 | | Etotal =184.730 grad(E)=0.880 E(BOND)=110.127 E(ANGL)=51.725 | | E(DIHE)=22.175 E(IMPR)=13.552 E(VDW )=47.586 E(ELEC)=72.113 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=5.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1616.835 E(kin)=7276.821 temperature=500.460 | | Etotal =-8893.656 grad(E)=39.267 E(BOND)=2780.488 E(ANGL)=2172.914 | | E(DIHE)=2272.076 E(IMPR)=258.597 E(VDW )=451.624 E(ELEC)=-16879.858 | | E(HARM)=0.000 E(CDIH)=14.220 E(NCS )=0.000 E(NOE )=36.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1624.056 E(kin)=7257.667 temperature=499.142 | | Etotal =-8881.723 grad(E)=39.174 E(BOND)=2754.970 E(ANGL)=2160.532 | | E(DIHE)=2285.141 E(IMPR)=252.524 E(VDW )=418.503 E(ELEC)=-16812.375 | | E(HARM)=0.000 E(CDIH)=16.988 E(NCS )=0.000 E(NOE )=41.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.014 E(kin)=44.726 temperature=3.076 | | Etotal =45.879 grad(E)=0.256 E(BOND)=41.582 E(ANGL)=35.270 | | E(DIHE)=10.789 E(IMPR)=6.273 E(VDW )=16.565 E(ELEC)=41.108 | | E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=7.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1504.630 E(kin)=7312.800 temperature=502.934 | | Etotal =-8817.430 grad(E)=39.495 E(BOND)=2792.679 E(ANGL)=2162.077 | | E(DIHE)=2310.144 E(IMPR)=258.771 E(VDW )=448.880 E(ELEC)=-16844.944 | | E(HARM)=0.000 E(CDIH)=18.509 E(NCS )=0.000 E(NOE )=36.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=244.338 E(kin)=140.694 temperature=9.676 | | Etotal =165.825 grad(E)=0.794 E(BOND)=100.011 E(ANGL)=48.150 | | E(DIHE)=24.623 E(IMPR)=12.673 E(VDW )=45.547 E(ELEC)=68.383 | | E(HARM)=0.000 E(CDIH)=8.122 E(NCS )=0.000 E(NOE )=6.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : -0.02650 -0.01694 0.00077 ang. mom. [amu A/ps] : -41223.53420 213909.86480 26029.47930 kin. ener. [Kcal/mol] : 0.28851 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1865.986 E(kin)=6926.535 temperature=476.369 | | Etotal =-8792.521 grad(E)=38.571 E(BOND)=2720.295 E(ANGL)=2230.804 | | E(DIHE)=2272.076 E(IMPR)=362.036 E(VDW )=451.624 E(ELEC)=-16879.858 | | E(HARM)=0.000 E(CDIH)=14.220 E(NCS )=0.000 E(NOE )=36.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2354.447 E(kin)=6887.056 temperature=473.654 | | Etotal =-9241.503 grad(E)=36.863 E(BOND)=2528.987 E(ANGL)=1981.141 | | E(DIHE)=2305.888 E(IMPR)=310.743 E(VDW )=428.997 E(ELEC)=-16844.201 | | E(HARM)=0.000 E(CDIH)=13.773 E(NCS )=0.000 E(NOE )=33.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2294.285 E(kin)=6963.022 temperature=478.878 | | Etotal =-9257.306 grad(E)=36.698 E(BOND)=2489.600 E(ANGL)=2027.937 | | E(DIHE)=2282.150 E(IMPR)=304.611 E(VDW )=427.024 E(ELEC)=-16837.608 | | E(HARM)=0.000 E(CDIH)=13.150 E(NCS )=0.000 E(NOE )=35.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.037 E(kin)=96.025 temperature=6.604 | | Etotal =80.701 grad(E)=0.477 E(BOND)=51.346 E(ANGL)=46.935 | | E(DIHE)=12.806 E(IMPR)=18.592 E(VDW )=16.469 E(ELEC)=21.101 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=4.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2296.308 E(kin)=6944.486 temperature=477.603 | | Etotal =-9240.794 grad(E)=36.887 E(BOND)=2533.938 E(ANGL)=1950.179 | | E(DIHE)=2299.646 E(IMPR)=309.902 E(VDW )=418.108 E(ELEC)=-16797.950 | | E(HARM)=0.000 E(CDIH)=13.834 E(NCS )=0.000 E(NOE )=31.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2300.169 E(kin)=6900.960 temperature=474.610 | | Etotal =-9201.129 grad(E)=36.721 E(BOND)=2489.187 E(ANGL)=2013.509 | | E(DIHE)=2299.188 E(IMPR)=303.276 E(VDW )=418.662 E(ELEC)=-16773.667 | | E(HARM)=0.000 E(CDIH)=17.163 E(NCS )=0.000 E(NOE )=31.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.519 E(kin)=48.605 temperature=3.343 | | Etotal =51.349 grad(E)=0.299 E(BOND)=49.556 E(ANGL)=32.044 | | E(DIHE)=11.987 E(IMPR)=11.387 E(VDW )=15.434 E(ELEC)=22.508 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=2.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2297.227 E(kin)=6931.991 temperature=476.744 | | Etotal =-9229.218 grad(E)=36.709 E(BOND)=2489.394 E(ANGL)=2020.723 | | E(DIHE)=2290.669 E(IMPR)=303.943 E(VDW )=422.843 E(ELEC)=-16805.638 | | E(HARM)=0.000 E(CDIH)=15.156 E(NCS )=0.000 E(NOE )=33.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=99.712 E(kin)=82.186 temperature=5.652 | | Etotal =73.237 grad(E)=0.398 E(BOND)=50.459 E(ANGL)=40.828 | | E(DIHE)=15.047 E(IMPR)=15.431 E(VDW )=16.498 E(ELEC)=38.704 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=4.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2409.612 E(kin)=6936.208 temperature=477.034 | | Etotal =-9345.820 grad(E)=36.517 E(BOND)=2481.919 E(ANGL)=1968.490 | | E(DIHE)=2276.119 E(IMPR)=303.155 E(VDW )=462.618 E(ELEC)=-16874.871 | | E(HARM)=0.000 E(CDIH)=9.064 E(NCS )=0.000 E(NOE )=27.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2359.443 E(kin)=6919.779 temperature=475.904 | | Etotal =-9279.222 grad(E)=36.639 E(BOND)=2482.522 E(ANGL)=1982.321 | | E(DIHE)=2295.528 E(IMPR)=291.867 E(VDW )=430.050 E(ELEC)=-16812.292 | | E(HARM)=0.000 E(CDIH)=16.267 E(NCS )=0.000 E(NOE )=34.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.485 E(kin)=40.010 temperature=2.752 | | Etotal =50.884 grad(E)=0.289 E(BOND)=47.897 E(ANGL)=28.276 | | E(DIHE)=9.043 E(IMPR)=9.212 E(VDW )=36.548 E(ELEC)=62.944 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=5.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2317.966 E(kin)=6927.920 temperature=476.464 | | Etotal =-9245.886 grad(E)=36.686 E(BOND)=2487.103 E(ANGL)=2007.923 | | E(DIHE)=2292.289 E(IMPR)=299.918 E(VDW )=425.245 E(ELEC)=-16807.856 | | E(HARM)=0.000 E(CDIH)=15.526 E(NCS )=0.000 E(NOE )=33.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=88.545 E(kin)=71.202 temperature=4.897 | | Etotal =70.672 grad(E)=0.367 E(BOND)=49.725 E(ANGL)=41.298 | | E(DIHE)=13.544 E(IMPR)=14.813 E(VDW )=25.264 E(ELEC)=48.262 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=4.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2360.688 E(kin)=6916.250 temperature=475.661 | | Etotal =-9276.938 grad(E)=36.697 E(BOND)=2465.322 E(ANGL)=1991.475 | | E(DIHE)=2304.378 E(IMPR)=268.150 E(VDW )=443.555 E(ELEC)=-16790.188 | | E(HARM)=0.000 E(CDIH)=15.279 E(NCS )=0.000 E(NOE )=25.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2418.504 E(kin)=6900.938 temperature=474.608 | | Etotal =-9319.442 grad(E)=36.555 E(BOND)=2460.259 E(ANGL)=1991.623 | | E(DIHE)=2288.370 E(IMPR)=290.968 E(VDW )=403.382 E(ELEC)=-16799.310 | | E(HARM)=0.000 E(CDIH)=16.405 E(NCS )=0.000 E(NOE )=28.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.181 E(kin)=45.755 temperature=3.147 | | Etotal =56.436 grad(E)=0.231 E(BOND)=43.245 E(ANGL)=34.393 | | E(DIHE)=8.654 E(IMPR)=9.516 E(VDW )=26.309 E(ELEC)=35.855 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=3.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2343.100 E(kin)=6921.175 temperature=476.000 | | Etotal =-9264.275 grad(E)=36.653 E(BOND)=2480.392 E(ANGL)=2003.848 | | E(DIHE)=2291.309 E(IMPR)=297.680 E(VDW )=419.780 E(ELEC)=-16805.719 | | E(HARM)=0.000 E(CDIH)=15.746 E(NCS )=0.000 E(NOE )=32.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=89.635 E(kin)=66.800 temperature=4.594 | | Etotal =74.542 grad(E)=0.343 E(BOND)=49.569 E(ANGL)=40.307 | | E(DIHE)=12.617 E(IMPR)=14.221 E(VDW )=27.228 E(ELEC)=45.629 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=4.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.01042 0.01349 -0.02226 ang. mom. [amu A/ps] : 62731.05846 11421.24861-508746.40091 kin. ener. [Kcal/mol] : 0.22909 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2671.394 E(kin)=6489.929 temperature=446.341 | | Etotal =-9161.323 grad(E)=36.211 E(BOND)=2417.631 E(ANGL)=2047.522 | | E(DIHE)=2304.378 E(IMPR)=375.410 E(VDW )=443.555 E(ELEC)=-16790.188 | | E(HARM)=0.000 E(CDIH)=15.279 E(NCS )=0.000 E(NOE )=25.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2947.980 E(kin)=6507.144 temperature=447.525 | | Etotal =-9455.125 grad(E)=34.798 E(BOND)=2242.351 E(ANGL)=1874.639 | | E(DIHE)=2284.105 E(IMPR)=338.395 E(VDW )=544.087 E(ELEC)=-16789.275 | | E(HARM)=0.000 E(CDIH)=12.675 E(NCS )=0.000 E(NOE )=37.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2956.260 E(kin)=6575.099 temperature=452.199 | | Etotal =-9531.359 grad(E)=34.698 E(BOND)=2251.220 E(ANGL)=1901.208 | | E(DIHE)=2291.590 E(IMPR)=328.246 E(VDW )=416.627 E(ELEC)=-16766.024 | | E(HARM)=0.000 E(CDIH)=15.629 E(NCS )=0.000 E(NOE )=30.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.272 E(kin)=82.389 temperature=5.666 | | Etotal =85.528 grad(E)=0.436 E(BOND)=56.163 E(ANGL)=45.236 | | E(DIHE)=7.166 E(IMPR)=16.805 E(VDW )=57.155 E(ELEC)=24.160 | | E(HARM)=0.000 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=5.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3109.496 E(kin)=6489.977 temperature=446.345 | | Etotal =-9599.473 grad(E)=34.538 E(BOND)=2292.108 E(ANGL)=1882.495 | | E(DIHE)=2281.020 E(IMPR)=328.708 E(VDW )=308.674 E(ELEC)=-16735.043 | | E(HARM)=0.000 E(CDIH)=14.622 E(NCS )=0.000 E(NOE )=27.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2973.810 E(kin)=6562.431 temperature=451.328 | | Etotal =-9536.241 grad(E)=34.639 E(BOND)=2245.031 E(ANGL)=1895.108 | | E(DIHE)=2288.815 E(IMPR)=319.567 E(VDW )=413.036 E(ELEC)=-16743.432 | | E(HARM)=0.000 E(CDIH)=13.823 E(NCS )=0.000 E(NOE )=31.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.502 E(kin)=49.154 temperature=3.381 | | Etotal =91.634 grad(E)=0.282 E(BOND)=37.690 E(ANGL)=37.144 | | E(DIHE)=11.711 E(IMPR)=16.686 E(VDW )=73.925 E(ELEC)=55.355 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=4.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2965.035 E(kin)=6568.765 temperature=451.763 | | Etotal =-9533.800 grad(E)=34.668 E(BOND)=2248.126 E(ANGL)=1898.158 | | E(DIHE)=2290.202 E(IMPR)=323.906 E(VDW )=414.832 E(ELEC)=-16754.728 | | E(HARM)=0.000 E(CDIH)=14.726 E(NCS )=0.000 E(NOE )=30.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=90.217 E(kin)=68.133 temperature=4.686 | | Etotal =88.667 grad(E)=0.368 E(BOND)=47.927 E(ANGL)=41.500 | | E(DIHE)=9.807 E(IMPR)=17.299 E(VDW )=66.099 E(ELEC)=44.176 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=5.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3068.483 E(kin)=6551.176 temperature=450.554 | | Etotal =-9619.659 grad(E)=34.468 E(BOND)=2261.835 E(ANGL)=1840.909 | | E(DIHE)=2297.225 E(IMPR)=297.071 E(VDW )=426.562 E(ELEC)=-16796.062 | | E(HARM)=0.000 E(CDIH)=19.523 E(NCS )=0.000 E(NOE )=33.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3079.916 E(kin)=6540.119 temperature=449.793 | | Etotal =-9620.035 grad(E)=34.487 E(BOND)=2222.846 E(ANGL)=1907.724 | | E(DIHE)=2283.758 E(IMPR)=311.944 E(VDW )=330.755 E(ELEC)=-16727.302 | | E(HARM)=0.000 E(CDIH)=16.961 E(NCS )=0.000 E(NOE )=33.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.767 E(kin)=48.811 temperature=3.357 | | Etotal =50.723 grad(E)=0.342 E(BOND)=49.019 E(ANGL)=36.699 | | E(DIHE)=10.192 E(IMPR)=13.191 E(VDW )=43.641 E(ELEC)=59.816 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=2.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3003.329 E(kin)=6559.216 temperature=451.107 | | Etotal =-9562.545 grad(E)=34.608 E(BOND)=2239.699 E(ANGL)=1901.346 | | E(DIHE)=2288.054 E(IMPR)=319.919 E(VDW )=386.806 E(ELEC)=-16745.586 | | E(HARM)=0.000 E(CDIH)=15.471 E(NCS )=0.000 E(NOE )=31.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=92.067 E(kin)=63.807 temperature=4.388 | | Etotal =88.042 grad(E)=0.370 E(BOND)=49.742 E(ANGL)=40.218 | | E(DIHE)=10.391 E(IMPR)=17.009 E(VDW )=71.543 E(ELEC)=51.583 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=4.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3097.762 E(kin)=6537.223 temperature=449.594 | | Etotal =-9634.985 grad(E)=34.572 E(BOND)=2252.363 E(ANGL)=1912.854 | | E(DIHE)=2268.537 E(IMPR)=294.475 E(VDW )=433.040 E(ELEC)=-16845.792 | | E(HARM)=0.000 E(CDIH)=15.243 E(NCS )=0.000 E(NOE )=34.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3061.771 E(kin)=6547.211 temperature=450.281 | | Etotal =-9608.982 grad(E)=34.442 E(BOND)=2221.319 E(ANGL)=1906.563 | | E(DIHE)=2282.044 E(IMPR)=320.230 E(VDW )=427.897 E(ELEC)=-16818.165 | | E(HARM)=0.000 E(CDIH)=17.152 E(NCS )=0.000 E(NOE )=33.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.363 E(kin)=39.123 temperature=2.691 | | Etotal =50.140 grad(E)=0.160 E(BOND)=38.195 E(ANGL)=45.885 | | E(DIHE)=9.259 E(IMPR)=11.853 E(VDW )=18.074 E(ELEC)=31.786 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=3.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3017.939 E(kin)=6556.215 temperature=450.900 | | Etotal =-9574.154 grad(E)=34.566 E(BOND)=2235.104 E(ANGL)=1902.650 | | E(DIHE)=2286.552 E(IMPR)=319.997 E(VDW )=397.079 E(ELEC)=-16763.731 | | E(HARM)=0.000 E(CDIH)=15.891 E(NCS )=0.000 E(NOE )=32.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=85.299 E(kin)=58.848 temperature=4.047 | | Etotal =82.743 grad(E)=0.338 E(BOND)=47.789 E(ANGL)=41.768 | | E(DIHE)=10.449 E(IMPR)=15.878 E(VDW )=65.093 E(ELEC)=56.885 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=4.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.03982 -0.03902 -0.04450 ang. mom. [amu A/ps] : 185813.22717 66600.52061 48097.50854 kin. ener. [Kcal/mol] : 1.48306 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3374.787 E(kin)=6126.384 temperature=421.339 | | Etotal =-9501.172 grad(E)=34.241 E(BOND)=2210.673 E(ANGL)=1970.568 | | E(DIHE)=2268.537 E(IMPR)=412.265 E(VDW )=433.040 E(ELEC)=-16845.792 | | E(HARM)=0.000 E(CDIH)=15.243 E(NCS )=0.000 E(NOE )=34.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3730.219 E(kin)=6200.573 temperature=426.441 | | Etotal =-9930.792 grad(E)=32.816 E(BOND)=2110.605 E(ANGL)=1753.639 | | E(DIHE)=2291.905 E(IMPR)=330.177 E(VDW )=402.074 E(ELEC)=-16877.453 | | E(HARM)=0.000 E(CDIH)=20.658 E(NCS )=0.000 E(NOE )=37.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3612.184 E(kin)=6223.638 temperature=428.027 | | Etotal =-9835.822 grad(E)=32.962 E(BOND)=2091.209 E(ANGL)=1812.015 | | E(DIHE)=2283.177 E(IMPR)=354.059 E(VDW )=470.020 E(ELEC)=-16898.355 | | E(HARM)=0.000 E(CDIH)=16.865 E(NCS )=0.000 E(NOE )=35.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.477 E(kin)=55.460 temperature=3.814 | | Etotal =80.939 grad(E)=0.387 E(BOND)=50.013 E(ANGL)=51.890 | | E(DIHE)=7.698 E(IMPR)=21.753 E(VDW )=34.679 E(ELEC)=38.768 | | E(HARM)=0.000 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=4.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3622.385 E(kin)=6101.889 temperature=419.654 | | Etotal =-9724.273 grad(E)=32.919 E(BOND)=2174.773 E(ANGL)=1821.324 | | E(DIHE)=2284.144 E(IMPR)=328.921 E(VDW )=373.272 E(ELEC)=-16749.257 | | E(HARM)=0.000 E(CDIH)=17.354 E(NCS )=0.000 E(NOE )=25.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3726.946 E(kin)=6163.122 temperature=423.866 | | Etotal =-9890.068 grad(E)=32.761 E(BOND)=2065.753 E(ANGL)=1790.475 | | E(DIHE)=2290.236 E(IMPR)=332.474 E(VDW )=406.622 E(ELEC)=-16823.641 | | E(HARM)=0.000 E(CDIH)=16.462 E(NCS )=0.000 E(NOE )=31.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.808 E(kin)=51.517 temperature=3.543 | | Etotal =82.132 grad(E)=0.360 E(BOND)=43.986 E(ANGL)=44.245 | | E(DIHE)=8.827 E(IMPR)=10.929 E(VDW )=24.760 E(ELEC)=66.769 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=6.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3669.565 E(kin)=6193.380 temperature=425.947 | | Etotal =-9862.945 grad(E)=32.861 E(BOND)=2078.481 E(ANGL)=1801.245 | | E(DIHE)=2286.706 E(IMPR)=343.266 E(VDW )=438.321 E(ELEC)=-16860.998 | | E(HARM)=0.000 E(CDIH)=16.664 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=95.112 E(kin)=61.486 temperature=4.229 | | Etotal =85.930 grad(E)=0.387 E(BOND)=48.786 E(ANGL)=49.407 | | E(DIHE)=9.003 E(IMPR)=20.318 E(VDW )=43.734 E(ELEC)=66.152 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=5.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3722.335 E(kin)=6246.024 temperature=429.567 | | Etotal =-9968.360 grad(E)=32.462 E(BOND)=2078.059 E(ANGL)=1728.015 | | E(DIHE)=2293.686 E(IMPR)=333.997 E(VDW )=350.160 E(ELEC)=-16807.495 | | E(HARM)=0.000 E(CDIH)=17.417 E(NCS )=0.000 E(NOE )=37.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3641.169 E(kin)=6195.779 temperature=426.112 | | Etotal =-9836.948 grad(E)=32.863 E(BOND)=2068.085 E(ANGL)=1784.534 | | E(DIHE)=2296.407 E(IMPR)=325.199 E(VDW )=340.248 E(ELEC)=-16699.617 | | E(HARM)=0.000 E(CDIH)=16.344 E(NCS )=0.000 E(NOE )=31.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.905 E(kin)=43.488 temperature=2.991 | | Etotal =61.950 grad(E)=0.387 E(BOND)=43.883 E(ANGL)=43.129 | | E(DIHE)=12.830 E(IMPR)=11.775 E(VDW )=17.190 E(ELEC)=36.426 | | E(HARM)=0.000 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=6.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3660.100 E(kin)=6194.180 temperature=426.002 | | Etotal =-9854.280 grad(E)=32.862 E(BOND)=2075.016 E(ANGL)=1795.675 | | E(DIHE)=2289.940 E(IMPR)=337.244 E(VDW )=405.630 E(ELEC)=-16807.204 | | E(HARM)=0.000 E(CDIH)=16.557 E(NCS )=0.000 E(NOE )=32.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=81.199 E(kin)=56.143 temperature=3.861 | | Etotal =79.700 grad(E)=0.387 E(BOND)=47.462 E(ANGL)=48.057 | | E(DIHE)=11.393 E(IMPR)=19.849 E(VDW )=59.254 E(ELEC)=95.641 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=5.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3721.927 E(kin)=6240.709 temperature=429.202 | | Etotal =-9962.636 grad(E)=32.619 E(BOND)=2083.759 E(ANGL)=1760.359 | | E(DIHE)=2278.454 E(IMPR)=325.363 E(VDW )=459.926 E(ELEC)=-16915.730 | | E(HARM)=0.000 E(CDIH)=10.031 E(NCS )=0.000 E(NOE )=35.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3723.143 E(kin)=6179.680 temperature=425.004 | | Etotal =-9902.823 grad(E)=32.741 E(BOND)=2066.970 E(ANGL)=1781.013 | | E(DIHE)=2286.713 E(IMPR)=317.751 E(VDW )=410.691 E(ELEC)=-16814.055 | | E(HARM)=0.000 E(CDIH)=15.145 E(NCS )=0.000 E(NOE )=32.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.579 E(kin)=27.020 temperature=1.858 | | Etotal =26.192 grad(E)=0.132 E(BOND)=35.376 E(ANGL)=36.342 | | E(DIHE)=8.251 E(IMPR)=8.962 E(VDW )=28.309 E(ELEC)=43.584 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=8.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3675.860 E(kin)=6190.555 temperature=425.752 | | Etotal =-9866.415 grad(E)=32.832 E(BOND)=2073.004 E(ANGL)=1792.009 | | E(DIHE)=2289.133 E(IMPR)=332.371 E(VDW )=406.895 E(ELEC)=-16808.917 | | E(HARM)=0.000 E(CDIH)=16.204 E(NCS )=0.000 E(NOE )=32.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=75.555 E(kin)=50.852 temperature=3.497 | | Etotal =73.331 grad(E)=0.346 E(BOND)=44.883 E(ANGL)=45.854 | | E(DIHE)=10.786 E(IMPR)=19.667 E(VDW )=53.277 E(ELEC)=85.698 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=6.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.03542 0.02387 0.00102 ang. mom. [amu A/ps] : 180275.58398-181582.10598-117531.79985 kin. ener. [Kcal/mol] : 0.53197 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4005.237 E(kin)=5812.593 temperature=399.758 | | Etotal =-9817.830 grad(E)=32.372 E(BOND)=2044.680 E(ANGL)=1814.099 | | E(DIHE)=2278.454 E(IMPR)=455.508 E(VDW )=459.926 E(ELEC)=-16915.730 | | E(HARM)=0.000 E(CDIH)=10.031 E(NCS )=0.000 E(NOE )=35.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4456.808 E(kin)=5816.903 temperature=400.055 | | Etotal =-10273.712 grad(E)=31.657 E(BOND)=2040.989 E(ANGL)=1605.143 | | E(DIHE)=2277.874 E(IMPR)=348.109 E(VDW )=451.650 E(ELEC)=-17044.485 | | E(HARM)=0.000 E(CDIH)=14.875 E(NCS )=0.000 E(NOE )=32.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4266.260 E(kin)=5871.991 temperature=403.843 | | Etotal =-10138.251 grad(E)=31.843 E(BOND)=2001.914 E(ANGL)=1681.796 | | E(DIHE)=2282.009 E(IMPR)=364.243 E(VDW )=443.371 E(ELEC)=-16956.743 | | E(HARM)=0.000 E(CDIH)=14.209 E(NCS )=0.000 E(NOE )=30.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.192 E(kin)=48.186 temperature=3.314 | | Etotal =141.522 grad(E)=0.317 E(BOND)=39.994 E(ANGL)=48.114 | | E(DIHE)=5.469 E(IMPR)=33.678 E(VDW )=13.427 E(ELEC)=51.012 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=5.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4540.314 E(kin)=5820.900 temperature=400.329 | | Etotal =-10361.215 grad(E)=31.060 E(BOND)=1975.613 E(ANGL)=1677.953 | | E(DIHE)=2288.801 E(IMPR)=308.237 E(VDW )=467.695 E(ELEC)=-17137.712 | | E(HARM)=0.000 E(CDIH)=15.272 E(NCS )=0.000 E(NOE )=42.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4519.434 E(kin)=5824.877 temperature=400.603 | | Etotal =-10344.312 grad(E)=31.451 E(BOND)=1971.410 E(ANGL)=1645.446 | | E(DIHE)=2273.253 E(IMPR)=326.665 E(VDW )=479.527 E(ELEC)=-17087.578 | | E(HARM)=0.000 E(CDIH)=11.677 E(NCS )=0.000 E(NOE )=35.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.125 E(kin)=39.081 temperature=2.688 | | Etotal =40.545 grad(E)=0.247 E(BOND)=33.349 E(ANGL)=27.004 | | E(DIHE)=7.879 E(IMPR)=19.208 E(VDW )=18.622 E(ELEC)=29.894 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=7.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4392.847 E(kin)=5848.434 temperature=402.223 | | Etotal =-10241.281 grad(E)=31.647 E(BOND)=1986.662 E(ANGL)=1663.621 | | E(DIHE)=2277.631 E(IMPR)=345.454 E(VDW )=461.449 E(ELEC)=-17022.161 | | E(HARM)=0.000 E(CDIH)=12.943 E(NCS )=0.000 E(NOE )=33.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.798 E(kin)=49.795 temperature=3.425 | | Etotal =146.463 grad(E)=0.345 E(BOND)=39.856 E(ANGL)=43.040 | | E(DIHE)=8.072 E(IMPR)=33.235 E(VDW )=24.297 E(ELEC)=77.636 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=6.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4530.029 E(kin)=5882.501 temperature=404.566 | | Etotal =-10412.529 grad(E)=31.375 E(BOND)=1932.509 E(ANGL)=1644.432 | | E(DIHE)=2264.625 E(IMPR)=320.840 E(VDW )=434.713 E(ELEC)=-17055.159 | | E(HARM)=0.000 E(CDIH)=13.970 E(NCS )=0.000 E(NOE )=31.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4549.292 E(kin)=5817.439 temperature=400.091 | | Etotal =-10366.732 grad(E)=31.473 E(BOND)=1968.979 E(ANGL)=1634.668 | | E(DIHE)=2269.462 E(IMPR)=324.214 E(VDW )=450.140 E(ELEC)=-17059.210 | | E(HARM)=0.000 E(CDIH)=14.363 E(NCS )=0.000 E(NOE )=30.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.880 E(kin)=36.623 temperature=2.519 | | Etotal =40.841 grad(E)=0.189 E(BOND)=29.474 E(ANGL)=25.687 | | E(DIHE)=7.702 E(IMPR)=13.644 E(VDW )=20.919 E(ELEC)=26.821 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=4.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4444.995 E(kin)=5838.103 temperature=401.512 | | Etotal =-10283.098 grad(E)=31.589 E(BOND)=1980.768 E(ANGL)=1653.970 | | E(DIHE)=2274.908 E(IMPR)=338.374 E(VDW )=457.679 E(ELEC)=-17034.511 | | E(HARM)=0.000 E(CDIH)=13.416 E(NCS )=0.000 E(NOE )=32.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.541 E(kin)=48.100 temperature=3.308 | | Etotal =135.478 grad(E)=0.313 E(BOND)=37.657 E(ANGL)=40.511 | | E(DIHE)=8.834 E(IMPR)=29.978 E(VDW )=23.830 E(ELEC)=67.550 | | E(HARM)=0.000 E(CDIH)=3.649 E(NCS )=0.000 E(NOE )=6.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4594.695 E(kin)=5796.066 temperature=398.621 | | Etotal =-10390.761 grad(E)=31.564 E(BOND)=1939.671 E(ANGL)=1707.839 | | E(DIHE)=2264.029 E(IMPR)=336.453 E(VDW )=496.734 E(ELEC)=-17177.503 | | E(HARM)=0.000 E(CDIH)=10.627 E(NCS )=0.000 E(NOE )=31.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4559.087 E(kin)=5822.338 temperature=400.428 | | Etotal =-10381.425 grad(E)=31.469 E(BOND)=1968.860 E(ANGL)=1651.184 | | E(DIHE)=2274.878 E(IMPR)=345.929 E(VDW )=452.452 E(ELEC)=-17119.551 | | E(HARM)=0.000 E(CDIH)=12.392 E(NCS )=0.000 E(NOE )=32.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.085 E(kin)=38.437 temperature=2.643 | | Etotal =44.093 grad(E)=0.225 E(BOND)=32.673 E(ANGL)=35.408 | | E(DIHE)=7.185 E(IMPR)=13.827 E(VDW )=30.083 E(ELEC)=50.483 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=4.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4473.518 E(kin)=5834.162 temperature=401.241 | | Etotal =-10307.680 grad(E)=31.559 E(BOND)=1977.791 E(ANGL)=1653.273 | | E(DIHE)=2274.901 E(IMPR)=340.263 E(VDW )=456.373 E(ELEC)=-17055.771 | | E(HARM)=0.000 E(CDIH)=13.160 E(NCS )=0.000 E(NOE )=32.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.023 E(kin)=46.380 temperature=3.190 | | Etotal =126.746 grad(E)=0.298 E(BOND)=36.837 E(ANGL)=39.316 | | E(DIHE)=8.452 E(IMPR)=27.065 E(VDW )=25.637 E(ELEC)=73.589 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=5.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : -0.02202 -0.02221 0.03512 ang. mom. [amu A/ps] : -55560.11926 24541.08130-190521.82888 kin. ener. [Kcal/mol] : 0.64460 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4854.036 E(kin)=5389.299 temperature=370.646 | | Etotal =-10243.334 grad(E)=31.432 E(BOND)=1904.858 E(ANGL)=1755.496 | | E(DIHE)=2264.029 E(IMPR)=471.034 E(VDW )=496.734 E(ELEC)=-17177.503 | | E(HARM)=0.000 E(CDIH)=10.627 E(NCS )=0.000 E(NOE )=31.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5180.975 E(kin)=5458.710 temperature=375.420 | | Etotal =-10639.684 grad(E)=30.537 E(BOND)=1936.360 E(ANGL)=1540.793 | | E(DIHE)=2287.110 E(IMPR)=311.078 E(VDW )=440.713 E(ELEC)=-17204.093 | | E(HARM)=0.000 E(CDIH)=10.764 E(NCS )=0.000 E(NOE )=37.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5057.932 E(kin)=5493.671 temperature=377.824 | | Etotal =-10551.604 grad(E)=30.485 E(BOND)=1894.735 E(ANGL)=1569.742 | | E(DIHE)=2282.834 E(IMPR)=356.672 E(VDW )=440.718 E(ELEC)=-17142.041 | | E(HARM)=0.000 E(CDIH)=12.295 E(NCS )=0.000 E(NOE )=33.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.680 E(kin)=43.498 temperature=2.992 | | Etotal =93.809 grad(E)=0.331 E(BOND)=52.943 E(ANGL)=34.970 | | E(DIHE)=6.397 E(IMPR)=38.124 E(VDW )=24.331 E(ELEC)=45.149 | | E(HARM)=0.000 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=3.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5269.153 E(kin)=5533.437 temperature=380.559 | | Etotal =-10802.590 grad(E)=29.394 E(BOND)=1862.158 E(ANGL)=1519.160 | | E(DIHE)=2273.021 E(IMPR)=321.076 E(VDW )=476.876 E(ELEC)=-17301.986 | | E(HARM)=0.000 E(CDIH)=13.317 E(NCS )=0.000 E(NOE )=33.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5246.818 E(kin)=5463.328 temperature=375.738 | | Etotal =-10710.146 grad(E)=30.236 E(BOND)=1882.672 E(ANGL)=1527.369 | | E(DIHE)=2276.673 E(IMPR)=325.250 E(VDW )=481.134 E(ELEC)=-17252.058 | | E(HARM)=0.000 E(CDIH)=12.905 E(NCS )=0.000 E(NOE )=35.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.966 E(kin)=39.445 temperature=2.713 | | Etotal =47.398 grad(E)=0.363 E(BOND)=37.363 E(ANGL)=25.939 | | E(DIHE)=7.053 E(IMPR)=7.384 E(VDW )=29.230 E(ELEC)=46.946 | | E(HARM)=0.000 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=7.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5152.375 E(kin)=5478.500 temperature=376.781 | | Etotal =-10630.875 grad(E)=30.360 E(BOND)=1888.703 E(ANGL)=1548.556 | | E(DIHE)=2279.753 E(IMPR)=340.961 E(VDW )=460.926 E(ELEC)=-17197.050 | | E(HARM)=0.000 E(CDIH)=12.600 E(NCS )=0.000 E(NOE )=34.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.810 E(kin)=44.206 temperature=3.040 | | Etotal =108.661 grad(E)=0.369 E(BOND)=46.215 E(ANGL)=37.373 | | E(DIHE)=7.404 E(IMPR)=31.635 E(VDW )=33.639 E(ELEC)=71.743 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=6.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5292.351 E(kin)=5404.254 temperature=371.675 | | Etotal =-10696.605 grad(E)=29.924 E(BOND)=1874.058 E(ANGL)=1511.983 | | E(DIHE)=2284.460 E(IMPR)=325.163 E(VDW )=451.374 E(ELEC)=-17188.740 | | E(HARM)=0.000 E(CDIH)=12.326 E(NCS )=0.000 E(NOE )=32.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5273.866 E(kin)=5452.591 temperature=374.999 | | Etotal =-10726.457 grad(E)=30.208 E(BOND)=1881.965 E(ANGL)=1535.193 | | E(DIHE)=2279.882 E(IMPR)=331.210 E(VDW )=484.394 E(ELEC)=-17279.002 | | E(HARM)=0.000 E(CDIH)=10.167 E(NCS )=0.000 E(NOE )=29.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.031 E(kin)=44.694 temperature=3.074 | | Etotal =49.127 grad(E)=0.383 E(BOND)=40.287 E(ANGL)=34.211 | | E(DIHE)=6.278 E(IMPR)=9.899 E(VDW )=24.432 E(ELEC)=50.864 | | E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=5.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5192.872 E(kin)=5469.863 temperature=376.187 | | Etotal =-10662.736 grad(E)=30.309 E(BOND)=1886.457 E(ANGL)=1544.101 | | E(DIHE)=2279.796 E(IMPR)=337.711 E(VDW )=468.749 E(ELEC)=-17224.367 | | E(HARM)=0.000 E(CDIH)=11.789 E(NCS )=0.000 E(NOE )=33.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.471 E(kin)=46.020 temperature=3.165 | | Etotal =103.471 grad(E)=0.381 E(BOND)=44.441 E(ANGL)=36.891 | | E(DIHE)=7.049 E(IMPR)=26.851 E(VDW )=32.799 E(ELEC)=76.068 | | E(HARM)=0.000 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=6.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5377.461 E(kin)=5473.374 temperature=376.428 | | Etotal =-10850.835 grad(E)=30.203 E(BOND)=1880.459 E(ANGL)=1538.555 | | E(DIHE)=2272.357 E(IMPR)=319.702 E(VDW )=489.575 E(ELEC)=-17383.214 | | E(HARM)=0.000 E(CDIH)=8.484 E(NCS )=0.000 E(NOE )=23.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5303.664 E(kin)=5467.117 temperature=375.998 | | Etotal =-10770.781 grad(E)=30.106 E(BOND)=1880.282 E(ANGL)=1538.331 | | E(DIHE)=2278.106 E(IMPR)=340.036 E(VDW )=498.906 E(ELEC)=-17348.230 | | E(HARM)=0.000 E(CDIH)=12.714 E(NCS )=0.000 E(NOE )=29.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.234 E(kin)=33.177 temperature=2.282 | | Etotal =53.392 grad(E)=0.299 E(BOND)=31.584 E(ANGL)=24.685 | | E(DIHE)=8.202 E(IMPR)=15.999 E(VDW )=37.241 E(ELEC)=67.537 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=3.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5220.570 E(kin)=5469.177 temperature=376.140 | | Etotal =-10689.747 grad(E)=30.258 E(BOND)=1884.913 E(ANGL)=1542.659 | | E(DIHE)=2279.374 E(IMPR)=338.292 E(VDW )=476.288 E(ELEC)=-17255.333 | | E(HARM)=0.000 E(CDIH)=12.020 E(NCS )=0.000 E(NOE )=32.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.151 E(kin)=43.185 temperature=2.970 | | Etotal =104.552 grad(E)=0.373 E(BOND)=41.687 E(ANGL)=34.341 | | E(DIHE)=7.391 E(IMPR)=24.612 E(VDW )=36.388 E(ELEC)=91.415 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=5.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00791 0.01388 -0.02371 ang. mom. [amu A/ps] : -33777.69453 57774.69172 232920.24694 kin. ener. [Kcal/mol] : 0.23827 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5465.719 E(kin)=5240.082 temperature=360.384 | | Etotal =-10705.800 grad(E)=30.175 E(BOND)=1849.637 E(ANGL)=1586.531 | | E(DIHE)=2272.357 E(IMPR)=447.583 E(VDW )=489.575 E(ELEC)=-17383.214 | | E(HARM)=0.000 E(CDIH)=8.484 E(NCS )=0.000 E(NOE )=23.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5971.620 E(kin)=5096.054 temperature=350.478 | | Etotal =-11067.674 grad(E)=28.938 E(BOND)=1793.945 E(ANGL)=1408.841 | | E(DIHE)=2283.813 E(IMPR)=333.762 E(VDW )=451.292 E(ELEC)=-17392.703 | | E(HARM)=0.000 E(CDIH)=15.312 E(NCS )=0.000 E(NOE )=38.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5834.588 E(kin)=5147.342 temperature=354.006 | | Etotal =-10981.931 grad(E)=29.319 E(BOND)=1791.309 E(ANGL)=1483.034 | | E(DIHE)=2270.746 E(IMPR)=357.453 E(VDW )=482.481 E(ELEC)=-17405.538 | | E(HARM)=0.000 E(CDIH)=11.218 E(NCS )=0.000 E(NOE )=27.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.751 E(kin)=58.909 temperature=4.051 | | Etotal =95.050 grad(E)=0.263 E(BOND)=45.742 E(ANGL)=35.609 | | E(DIHE)=6.891 E(IMPR)=31.912 E(VDW )=22.125 E(ELEC)=46.755 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=5.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6034.368 E(kin)=5082.891 temperature=349.573 | | Etotal =-11117.259 grad(E)=28.989 E(BOND)=1796.865 E(ANGL)=1433.796 | | E(DIHE)=2272.128 E(IMPR)=313.874 E(VDW )=488.594 E(ELEC)=-17467.619 | | E(HARM)=0.000 E(CDIH)=12.425 E(NCS )=0.000 E(NOE )=32.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6021.976 E(kin)=5096.376 temperature=350.501 | | Etotal =-11118.353 grad(E)=29.046 E(BOND)=1760.318 E(ANGL)=1425.336 | | E(DIHE)=2284.293 E(IMPR)=326.791 E(VDW )=447.236 E(ELEC)=-17404.128 | | E(HARM)=0.000 E(CDIH)=11.347 E(NCS )=0.000 E(NOE )=30.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.082 E(kin)=28.405 temperature=1.954 | | Etotal =28.943 grad(E)=0.147 E(BOND)=34.853 E(ANGL)=20.992 | | E(DIHE)=9.073 E(IMPR)=10.308 E(VDW )=26.396 E(ELEC)=42.784 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=4.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5928.282 E(kin)=5121.859 temperature=352.253 | | Etotal =-11050.142 grad(E)=29.183 E(BOND)=1775.813 E(ANGL)=1454.185 | | E(DIHE)=2277.519 E(IMPR)=342.122 E(VDW )=464.858 E(ELEC)=-17404.833 | | E(HARM)=0.000 E(CDIH)=11.283 E(NCS )=0.000 E(NOE )=28.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.150 E(kin)=52.801 temperature=3.631 | | Etotal =97.923 grad(E)=0.253 E(BOND)=43.516 E(ANGL)=41.068 | | E(DIHE)=10.525 E(IMPR)=28.237 E(VDW )=30.061 E(ELEC)=44.819 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=5.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6079.399 E(kin)=5079.379 temperature=349.332 | | Etotal =-11158.778 grad(E)=29.279 E(BOND)=1796.866 E(ANGL)=1449.973 | | E(DIHE)=2269.227 E(IMPR)=320.122 E(VDW )=632.811 E(ELEC)=-17676.822 | | E(HARM)=0.000 E(CDIH)=12.768 E(NCS )=0.000 E(NOE )=36.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6047.014 E(kin)=5095.547 temperature=350.444 | | Etotal =-11142.561 grad(E)=29.016 E(BOND)=1759.790 E(ANGL)=1429.513 | | E(DIHE)=2269.665 E(IMPR)=307.238 E(VDW )=515.094 E(ELEC)=-17471.409 | | E(HARM)=0.000 E(CDIH)=10.336 E(NCS )=0.000 E(NOE )=37.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.036 E(kin)=26.955 temperature=1.854 | | Etotal =33.771 grad(E)=0.195 E(BOND)=34.338 E(ANGL)=24.149 | | E(DIHE)=5.719 E(IMPR)=10.749 E(VDW )=60.197 E(ELEC)=96.400 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=6.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5967.860 E(kin)=5113.089 temperature=351.650 | | Etotal =-11080.948 grad(E)=29.127 E(BOND)=1770.472 E(ANGL)=1445.961 | | E(DIHE)=2274.901 E(IMPR)=330.494 E(VDW )=481.604 E(ELEC)=-17427.025 | | E(HARM)=0.000 E(CDIH)=10.967 E(NCS )=0.000 E(NOE )=31.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.724 E(kin)=47.483 temperature=3.266 | | Etotal =93.117 grad(E)=0.248 E(BOND)=41.383 E(ANGL)=38.132 | | E(DIHE)=9.923 E(IMPR)=28.991 E(VDW )=48.694 E(ELEC)=73.633 | | E(HARM)=0.000 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=6.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6163.557 E(kin)=5068.866 temperature=348.609 | | Etotal =-11232.422 grad(E)=29.019 E(BOND)=1785.577 E(ANGL)=1456.746 | | E(DIHE)=2280.019 E(IMPR)=291.146 E(VDW )=640.995 E(ELEC)=-17740.436 | | E(HARM)=0.000 E(CDIH)=16.270 E(NCS )=0.000 E(NOE )=37.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6136.756 E(kin)=5099.233 temperature=350.697 | | Etotal =-11235.989 grad(E)=28.887 E(BOND)=1761.881 E(ANGL)=1431.867 | | E(DIHE)=2274.711 E(IMPR)=310.094 E(VDW )=626.875 E(ELEC)=-17682.003 | | E(HARM)=0.000 E(CDIH)=12.333 E(NCS )=0.000 E(NOE )=28.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.020 E(kin)=31.628 temperature=2.175 | | Etotal =38.615 grad(E)=0.248 E(BOND)=33.633 E(ANGL)=24.787 | | E(DIHE)=3.396 E(IMPR)=14.988 E(VDW )=10.741 E(ELEC)=35.803 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=3.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6010.084 E(kin)=5109.625 temperature=351.412 | | Etotal =-11119.708 grad(E)=29.067 E(BOND)=1768.324 E(ANGL)=1442.437 | | E(DIHE)=2274.854 E(IMPR)=325.394 E(VDW )=517.921 E(ELEC)=-17490.770 | | E(HARM)=0.000 E(CDIH)=11.309 E(NCS )=0.000 E(NOE )=30.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.018 E(kin)=44.464 temperature=3.058 | | Etotal =106.691 grad(E)=0.269 E(BOND)=39.762 E(ANGL)=35.797 | | E(DIHE)=8.760 E(IMPR)=27.650 E(VDW )=75.922 E(ELEC)=128.751 | | E(HARM)=0.000 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=6.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : -0.00234 0.01064 0.06582 ang. mom. [amu A/ps] : 27355.74744-229971.90593 81988.39035 kin. ener. [Kcal/mol] : 1.29725 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6468.445 E(kin)=4635.484 temperature=318.803 | | Etotal =-11103.929 grad(E)=29.059 E(BOND)=1755.157 E(ANGL)=1499.201 | | E(DIHE)=2280.019 E(IMPR)=407.605 E(VDW )=640.995 E(ELEC)=-17740.436 | | E(HARM)=0.000 E(CDIH)=16.270 E(NCS )=0.000 E(NOE )=37.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6880.674 E(kin)=4749.439 temperature=326.640 | | Etotal =-11630.113 grad(E)=27.993 E(BOND)=1677.186 E(ANGL)=1390.346 | | E(DIHE)=2248.082 E(IMPR)=296.584 E(VDW )=549.773 E(ELEC)=-17831.079 | | E(HARM)=0.000 E(CDIH)=8.060 E(NCS )=0.000 E(NOE )=30.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6701.965 E(kin)=4777.937 temperature=328.600 | | Etotal =-11479.902 grad(E)=28.387 E(BOND)=1690.556 E(ANGL)=1390.565 | | E(DIHE)=2265.583 E(IMPR)=324.983 E(VDW )=602.234 E(ELEC)=-17795.620 | | E(HARM)=0.000 E(CDIH)=10.145 E(NCS )=0.000 E(NOE )=31.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.069 E(kin)=44.981 temperature=3.094 | | Etotal =137.105 grad(E)=0.267 E(BOND)=35.902 E(ANGL)=38.255 | | E(DIHE)=9.818 E(IMPR)=23.866 E(VDW )=38.081 E(ELEC)=52.051 | | E(HARM)=0.000 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=2.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6946.096 E(kin)=4718.959 temperature=324.544 | | Etotal =-11665.055 grad(E)=28.281 E(BOND)=1720.660 E(ANGL)=1326.163 | | E(DIHE)=2269.145 E(IMPR)=315.414 E(VDW )=620.187 E(ELEC)=-17961.920 | | E(HARM)=0.000 E(CDIH)=11.501 E(NCS )=0.000 E(NOE )=33.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6932.645 E(kin)=4733.694 temperature=325.557 | | Etotal =-11666.339 grad(E)=28.050 E(BOND)=1667.638 E(ANGL)=1348.846 | | E(DIHE)=2264.118 E(IMPR)=289.807 E(VDW )=564.812 E(ELEC)=-17846.380 | | E(HARM)=0.000 E(CDIH)=11.363 E(NCS )=0.000 E(NOE )=33.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.098 E(kin)=37.467 temperature=2.577 | | Etotal =39.891 grad(E)=0.185 E(BOND)=30.094 E(ANGL)=24.533 | | E(DIHE)=9.503 E(IMPR)=10.269 E(VDW )=48.742 E(ELEC)=62.516 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=3.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6817.305 E(kin)=4755.816 temperature=327.079 | | Etotal =-11573.120 grad(E)=28.219 E(BOND)=1679.097 E(ANGL)=1369.706 | | E(DIHE)=2264.850 E(IMPR)=307.395 E(VDW )=583.523 E(ELEC)=-17821.000 | | E(HARM)=0.000 E(CDIH)=10.754 E(NCS )=0.000 E(NOE )=32.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.008 E(kin)=46.935 temperature=3.228 | | Etotal =137.420 grad(E)=0.285 E(BOND)=35.051 E(ANGL)=38.312 | | E(DIHE)=9.689 E(IMPR)=25.434 E(VDW )=47.572 E(ELEC)=62.872 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=3.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7088.956 E(kin)=4704.067 temperature=323.520 | | Etotal =-11793.024 grad(E)=27.780 E(BOND)=1653.581 E(ANGL)=1343.380 | | E(DIHE)=2275.722 E(IMPR)=293.591 E(VDW )=623.406 E(ELEC)=-18024.383 | | E(HARM)=0.000 E(CDIH)=6.974 E(NCS )=0.000 E(NOE )=34.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7040.357 E(kin)=4742.196 temperature=326.142 | | Etotal =-11782.554 grad(E)=27.851 E(BOND)=1656.962 E(ANGL)=1340.726 | | E(DIHE)=2271.661 E(IMPR)=287.841 E(VDW )=621.959 E(ELEC)=-17999.182 | | E(HARM)=0.000 E(CDIH)=9.731 E(NCS )=0.000 E(NOE )=27.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.025 E(kin)=27.869 temperature=1.917 | | Etotal =51.380 grad(E)=0.211 E(BOND)=23.765 E(ANGL)=14.761 | | E(DIHE)=6.890 E(IMPR)=11.534 E(VDW )=8.828 E(ELEC)=46.120 | | E(HARM)=0.000 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=4.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6891.656 E(kin)=4751.276 temperature=326.767 | | Etotal =-11642.932 grad(E)=28.096 E(BOND)=1671.719 E(ANGL)=1360.046 | | E(DIHE)=2267.120 E(IMPR)=300.877 E(VDW )=596.335 E(ELEC)=-17880.394 | | E(HARM)=0.000 E(CDIH)=10.413 E(NCS )=0.000 E(NOE )=30.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.985 E(kin)=42.056 temperature=2.892 | | Etotal =152.370 grad(E)=0.315 E(BOND)=33.410 E(ANGL)=35.182 | | E(DIHE)=9.419 E(IMPR)=23.676 E(VDW )=43.162 E(ELEC)=101.978 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=4.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7043.037 E(kin)=4720.360 temperature=324.640 | | Etotal =-11763.396 grad(E)=27.956 E(BOND)=1669.166 E(ANGL)=1326.531 | | E(DIHE)=2283.633 E(IMPR)=315.570 E(VDW )=588.416 E(ELEC)=-17979.496 | | E(HARM)=0.000 E(CDIH)=8.744 E(NCS )=0.000 E(NOE )=24.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7061.773 E(kin)=4720.634 temperature=324.659 | | Etotal =-11782.407 grad(E)=27.833 E(BOND)=1651.372 E(ANGL)=1351.709 | | E(DIHE)=2266.052 E(IMPR)=304.622 E(VDW )=616.422 E(ELEC)=-18013.787 | | E(HARM)=0.000 E(CDIH)=10.279 E(NCS )=0.000 E(NOE )=30.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.089 E(kin)=23.363 temperature=1.607 | | Etotal =27.417 grad(E)=0.162 E(BOND)=25.906 E(ANGL)=25.863 | | E(DIHE)=7.467 E(IMPR)=15.970 E(VDW )=15.260 E(ELEC)=30.805 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=5.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6934.185 E(kin)=4743.615 temperature=326.240 | | Etotal =-11677.800 grad(E)=28.030 E(BOND)=1666.632 E(ANGL)=1357.962 | | E(DIHE)=2266.853 E(IMPR)=301.813 E(VDW )=601.357 E(ELEC)=-17913.742 | | E(HARM)=0.000 E(CDIH)=10.380 E(NCS )=0.000 E(NOE )=30.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.317 E(kin)=40.485 temperature=2.784 | | Etotal =145.767 grad(E)=0.306 E(BOND)=32.902 E(ANGL)=33.295 | | E(DIHE)=8.983 E(IMPR)=22.064 E(VDW )=39.129 E(ELEC)=106.645 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=4.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : -0.01934 0.04862 -0.00290 ang. mom. [amu A/ps] : 110287.35638 39343.70208-157356.38517 kin. ener. [Kcal/mol] : 0.80042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7329.790 E(kin)=4298.096 temperature=295.599 | | Etotal =-11627.886 grad(E)=28.101 E(BOND)=1639.480 E(ANGL)=1368.862 | | E(DIHE)=2283.633 E(IMPR)=438.435 E(VDW )=588.416 E(ELEC)=-17979.496 | | E(HARM)=0.000 E(CDIH)=8.744 E(NCS )=0.000 E(NOE )=24.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7652.020 E(kin)=4437.524 temperature=305.188 | | Etotal =-12089.543 grad(E)=27.012 E(BOND)=1592.036 E(ANGL)=1243.992 | | E(DIHE)=2263.717 E(IMPR)=278.582 E(VDW )=574.669 E(ELEC)=-18085.398 | | E(HARM)=0.000 E(CDIH)=9.104 E(NCS )=0.000 E(NOE )=33.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7511.377 E(kin)=4404.387 temperature=302.909 | | Etotal =-11915.764 grad(E)=27.210 E(BOND)=1596.056 E(ANGL)=1281.047 | | E(DIHE)=2274.336 E(IMPR)=302.997 E(VDW )=581.451 E(ELEC)=-17995.567 | | E(HARM)=0.000 E(CDIH)=12.212 E(NCS )=0.000 E(NOE )=31.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.537 E(kin)=34.285 temperature=2.358 | | Etotal =83.753 grad(E)=0.190 E(BOND)=26.371 E(ANGL)=41.958 | | E(DIHE)=7.462 E(IMPR)=28.377 E(VDW )=16.590 E(ELEC)=37.141 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=2.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7883.963 E(kin)=4380.645 temperature=301.277 | | Etotal =-12264.608 grad(E)=26.652 E(BOND)=1626.446 E(ANGL)=1209.239 | | E(DIHE)=2275.196 E(IMPR)=237.380 E(VDW )=672.856 E(ELEC)=-18331.284 | | E(HARM)=0.000 E(CDIH)=11.958 E(NCS )=0.000 E(NOE )=33.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7805.252 E(kin)=4388.951 temperature=301.848 | | Etotal =-12194.203 grad(E)=26.808 E(BOND)=1576.416 E(ANGL)=1228.517 | | E(DIHE)=2276.588 E(IMPR)=287.394 E(VDW )=624.389 E(ELEC)=-18230.181 | | E(HARM)=0.000 E(CDIH)=11.970 E(NCS )=0.000 E(NOE )=30.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.155 E(kin)=29.884 temperature=2.055 | | Etotal =43.571 grad(E)=0.224 E(BOND)=28.007 E(ANGL)=26.760 | | E(DIHE)=8.362 E(IMPR)=16.592 E(VDW )=32.651 E(ELEC)=65.178 | | E(HARM)=0.000 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=4.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7658.315 E(kin)=4396.669 temperature=302.379 | | Etotal =-12054.983 grad(E)=27.009 E(BOND)=1586.236 E(ANGL)=1254.782 | | E(DIHE)=2275.462 E(IMPR)=295.195 E(VDW )=602.920 E(ELEC)=-18112.874 | | E(HARM)=0.000 E(CDIH)=12.091 E(NCS )=0.000 E(NOE )=31.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.653 E(kin)=33.073 temperature=2.275 | | Etotal =154.398 grad(E)=0.289 E(BOND)=28.920 E(ANGL)=43.910 | | E(DIHE)=8.004 E(IMPR)=24.518 E(VDW )=33.639 E(ELEC)=128.743 | | E(HARM)=0.000 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=3.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7858.084 E(kin)=4381.238 temperature=301.317 | | Etotal =-12239.322 grad(E)=26.268 E(BOND)=1560.122 E(ANGL)=1249.170 | | E(DIHE)=2256.675 E(IMPR)=282.838 E(VDW )=704.874 E(ELEC)=-18331.442 | | E(HARM)=0.000 E(CDIH)=6.563 E(NCS )=0.000 E(NOE )=31.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7849.803 E(kin)=4357.725 temperature=299.700 | | Etotal =-12207.528 grad(E)=26.752 E(BOND)=1572.156 E(ANGL)=1225.182 | | E(DIHE)=2271.420 E(IMPR)=267.845 E(VDW )=706.874 E(ELEC)=-18295.569 | | E(HARM)=0.000 E(CDIH)=11.164 E(NCS )=0.000 E(NOE )=33.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.737 E(kin)=34.872 temperature=2.398 | | Etotal =36.908 grad(E)=0.332 E(BOND)=23.115 E(ANGL)=25.923 | | E(DIHE)=9.394 E(IMPR)=10.197 E(VDW )=31.407 E(ELEC)=40.519 | | E(HARM)=0.000 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=4.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7722.144 E(kin)=4383.688 temperature=301.486 | | Etotal =-12105.832 grad(E)=26.923 E(BOND)=1581.543 E(ANGL)=1244.915 | | E(DIHE)=2274.115 E(IMPR)=286.079 E(VDW )=637.571 E(ELEC)=-18173.772 | | E(HARM)=0.000 E(CDIH)=11.782 E(NCS )=0.000 E(NOE )=31.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.699 E(kin)=38.361 temperature=2.638 | | Etotal =146.689 grad(E)=0.327 E(BOND)=27.923 E(ANGL)=41.281 | | E(DIHE)=8.704 E(IMPR)=24.528 E(VDW )=59.031 E(ELEC)=137.892 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=4.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7992.919 E(kin)=4411.069 temperature=303.369 | | Etotal =-12403.987 grad(E)=26.264 E(BOND)=1571.275 E(ANGL)=1201.777 | | E(DIHE)=2269.463 E(IMPR)=278.339 E(VDW )=843.489 E(ELEC)=-18605.926 | | E(HARM)=0.000 E(CDIH)=12.683 E(NCS )=0.000 E(NOE )=24.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7920.765 E(kin)=4380.082 temperature=301.238 | | Etotal =-12300.847 grad(E)=26.662 E(BOND)=1567.409 E(ANGL)=1231.803 | | E(DIHE)=2269.435 E(IMPR)=280.770 E(VDW )=751.606 E(ELEC)=-18443.190 | | E(HARM)=0.000 E(CDIH)=9.548 E(NCS )=0.000 E(NOE )=31.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.826 E(kin)=25.752 temperature=1.771 | | Etotal =54.832 grad(E)=0.179 E(BOND)=18.896 E(ANGL)=20.820 | | E(DIHE)=4.222 E(IMPR)=8.969 E(VDW )=56.131 E(ELEC)=99.650 | | E(HARM)=0.000 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=2.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7771.799 E(kin)=4382.786 temperature=301.424 | | Etotal =-12154.585 grad(E)=26.858 E(BOND)=1578.009 E(ANGL)=1241.637 | | E(DIHE)=2272.945 E(IMPR)=284.751 E(VDW )=666.080 E(ELEC)=-18241.127 | | E(HARM)=0.000 E(CDIH)=11.223 E(NCS )=0.000 E(NOE )=31.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.141 E(kin)=35.664 temperature=2.453 | | Etotal =154.986 grad(E)=0.318 E(BOND)=26.674 E(ANGL)=37.666 | | E(DIHE)=8.086 E(IMPR)=21.832 E(VDW )=76.416 E(ELEC)=174.221 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=3.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00480 -0.00448 -0.01860 ang. mom. [amu A/ps] : -33826.00023 -14031.38233 -3973.48892 kin. ener. [Kcal/mol] : 0.11336 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8227.813 E(kin)=4074.569 temperature=280.226 | | Etotal =-12302.383 grad(E)=26.564 E(BOND)=1544.196 E(ANGL)=1241.301 | | E(DIHE)=2269.463 E(IMPR)=367.499 E(VDW )=843.489 E(ELEC)=-18605.926 | | E(HARM)=0.000 E(CDIH)=12.683 E(NCS )=0.000 E(NOE )=24.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8674.528 E(kin)=3987.304 temperature=274.225 | | Etotal =-12661.833 grad(E)=25.815 E(BOND)=1483.033 E(ANGL)=1161.358 | | E(DIHE)=2260.708 E(IMPR)=282.501 E(VDW )=737.710 E(ELEC)=-18629.904 | | E(HARM)=0.000 E(CDIH)=6.614 E(NCS )=0.000 E(NOE )=36.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8525.408 E(kin)=4051.607 temperature=278.647 | | Etotal =-12577.014 grad(E)=26.191 E(BOND)=1518.775 E(ANGL)=1175.503 | | E(DIHE)=2256.775 E(IMPR)=292.567 E(VDW )=764.080 E(ELEC)=-18625.334 | | E(HARM)=0.000 E(CDIH)=10.023 E(NCS )=0.000 E(NOE )=30.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.213 E(kin)=44.058 temperature=3.030 | | Etotal =118.760 grad(E)=0.293 E(BOND)=32.767 E(ANGL)=27.826 | | E(DIHE)=7.891 E(IMPR)=21.624 E(VDW )=55.841 E(ELEC)=33.192 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=4.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8719.997 E(kin)=3990.559 temperature=274.449 | | Etotal =-12710.557 grad(E)=26.022 E(BOND)=1514.961 E(ANGL)=1146.467 | | E(DIHE)=2274.334 E(IMPR)=277.968 E(VDW )=813.977 E(ELEC)=-18774.845 | | E(HARM)=0.000 E(CDIH)=9.988 E(NCS )=0.000 E(NOE )=26.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8693.629 E(kin)=4004.786 temperature=275.427 | | Etotal =-12698.415 grad(E)=25.927 E(BOND)=1501.975 E(ANGL)=1143.036 | | E(DIHE)=2262.439 E(IMPR)=272.864 E(VDW )=785.380 E(ELEC)=-18708.410 | | E(HARM)=0.000 E(CDIH)=10.798 E(NCS )=0.000 E(NOE )=33.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.279 E(kin)=27.810 temperature=1.913 | | Etotal =29.125 grad(E)=0.200 E(BOND)=33.369 E(ANGL)=19.240 | | E(DIHE)=8.154 E(IMPR)=10.010 E(VDW )=33.164 E(ELEC)=55.988 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=4.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8609.519 E(kin)=4028.196 temperature=277.037 | | Etotal =-12637.715 grad(E)=26.059 E(BOND)=1510.375 E(ANGL)=1159.269 | | E(DIHE)=2259.607 E(IMPR)=282.716 E(VDW )=774.730 E(ELEC)=-18666.872 | | E(HARM)=0.000 E(CDIH)=10.411 E(NCS )=0.000 E(NOE )=32.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.017 E(kin)=43.650 temperature=3.002 | | Etotal =105.644 grad(E)=0.284 E(BOND)=34.119 E(ANGL)=28.909 | | E(DIHE)=8.509 E(IMPR)=19.518 E(VDW )=47.143 E(ELEC)=61.996 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=4.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8736.720 E(kin)=3991.354 temperature=274.503 | | Etotal =-12728.073 grad(E)=25.838 E(BOND)=1497.481 E(ANGL)=1126.006 | | E(DIHE)=2274.094 E(IMPR)=264.164 E(VDW )=795.889 E(ELEC)=-18726.233 | | E(HARM)=0.000 E(CDIH)=6.593 E(NCS )=0.000 E(NOE )=33.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8746.576 E(kin)=4000.256 temperature=275.116 | | Etotal =-12746.832 grad(E)=25.872 E(BOND)=1501.465 E(ANGL)=1144.539 | | E(DIHE)=2280.114 E(IMPR)=272.234 E(VDW )=825.933 E(ELEC)=-18812.857 | | E(HARM)=0.000 E(CDIH)=11.360 E(NCS )=0.000 E(NOE )=30.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.536 E(kin)=22.357 temperature=1.538 | | Etotal =24.242 grad(E)=0.130 E(BOND)=28.683 E(ANGL)=18.085 | | E(DIHE)=5.499 E(IMPR)=9.031 E(VDW )=17.160 E(ELEC)=32.251 | | E(HARM)=0.000 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=3.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8655.204 E(kin)=4018.883 temperature=276.397 | | Etotal =-12674.087 grad(E)=25.997 E(BOND)=1507.405 E(ANGL)=1154.359 | | E(DIHE)=2266.443 E(IMPR)=279.222 E(VDW )=791.798 E(ELEC)=-18715.533 | | E(HARM)=0.000 E(CDIH)=10.727 E(NCS )=0.000 E(NOE )=31.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.690 E(kin)=40.128 temperature=2.760 | | Etotal =101.401 grad(E)=0.259 E(BOND)=32.679 E(ANGL)=26.728 | | E(DIHE)=12.321 E(IMPR)=17.481 E(VDW )=46.502 E(ELEC)=87.436 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=4.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8746.897 E(kin)=3972.682 temperature=273.219 | | Etotal =-12719.579 grad(E)=26.369 E(BOND)=1473.067 E(ANGL)=1186.796 | | E(DIHE)=2272.061 E(IMPR)=294.425 E(VDW )=757.274 E(ELEC)=-18741.585 | | E(HARM)=0.000 E(CDIH)=13.044 E(NCS )=0.000 E(NOE )=25.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8744.280 E(kin)=4000.516 temperature=275.133 | | Etotal =-12744.796 grad(E)=25.929 E(BOND)=1499.281 E(ANGL)=1149.395 | | E(DIHE)=2268.311 E(IMPR)=271.098 E(VDW )=753.657 E(ELEC)=-18726.595 | | E(HARM)=0.000 E(CDIH)=10.085 E(NCS )=0.000 E(NOE )=29.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.332 E(kin)=27.580 temperature=1.897 | | Etotal =28.426 grad(E)=0.248 E(BOND)=29.934 E(ANGL)=18.814 | | E(DIHE)=7.400 E(IMPR)=10.954 E(VDW )=17.064 E(ELEC)=33.967 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=3.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8677.473 E(kin)=4014.291 temperature=276.081 | | Etotal =-12691.764 grad(E)=25.980 E(BOND)=1505.374 E(ANGL)=1153.118 | | E(DIHE)=2266.910 E(IMPR)=277.191 E(VDW )=782.263 E(ELEC)=-18718.299 | | E(HARM)=0.000 E(CDIH)=10.567 E(NCS )=0.000 E(NOE )=31.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.414 E(kin)=38.225 temperature=2.629 | | Etotal =94.080 grad(E)=0.258 E(BOND)=32.208 E(ANGL)=25.078 | | E(DIHE)=11.322 E(IMPR)=16.479 E(VDW )=44.355 E(ELEC)=77.750 | | E(HARM)=0.000 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=4.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : -0.05679 -0.04363 -0.02076 ang. mom. [amu A/ps] : -18538.57275 179424.28511 -23049.45240 kin. ener. [Kcal/mol] : 1.62061 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8981.391 E(kin)=3632.472 temperature=249.821 | | Etotal =-12613.864 grad(E)=26.939 E(BOND)=1448.080 E(ANGL)=1226.669 | | E(DIHE)=2272.061 E(IMPR)=385.255 E(VDW )=757.274 E(ELEC)=-18741.585 | | E(HARM)=0.000 E(CDIH)=13.044 E(NCS )=0.000 E(NOE )=25.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9465.027 E(kin)=3666.033 temperature=252.129 | | Etotal =-13131.060 grad(E)=25.317 E(BOND)=1402.547 E(ANGL)=1059.685 | | E(DIHE)=2259.946 E(IMPR)=283.188 E(VDW )=742.793 E(ELEC)=-18919.889 | | E(HARM)=0.000 E(CDIH)=9.158 E(NCS )=0.000 E(NOE )=31.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9274.794 E(kin)=3694.229 temperature=254.069 | | Etotal =-12969.023 grad(E)=25.594 E(BOND)=1430.613 E(ANGL)=1092.042 | | E(DIHE)=2273.504 E(IMPR)=280.740 E(VDW )=732.585 E(ELEC)=-18819.197 | | E(HARM)=0.000 E(CDIH)=10.572 E(NCS )=0.000 E(NOE )=30.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.104 E(kin)=44.191 temperature=3.039 | | Etotal =107.053 grad(E)=0.391 E(BOND)=37.182 E(ANGL)=26.547 | | E(DIHE)=6.362 E(IMPR)=18.679 E(VDW )=19.726 E(ELEC)=59.809 | | E(HARM)=0.000 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=3.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9571.837 E(kin)=3652.628 temperature=251.208 | | Etotal =-13224.465 grad(E)=25.070 E(BOND)=1433.597 E(ANGL)=1044.595 | | E(DIHE)=2273.169 E(IMPR)=263.071 E(VDW )=949.442 E(ELEC)=-19225.009 | | E(HARM)=0.000 E(CDIH)=10.570 E(NCS )=0.000 E(NOE )=26.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9524.532 E(kin)=3647.763 temperature=250.873 | | Etotal =-13172.295 grad(E)=25.168 E(BOND)=1413.996 E(ANGL)=1062.260 | | E(DIHE)=2276.927 E(IMPR)=262.706 E(VDW )=875.523 E(ELEC)=-19106.098 | | E(HARM)=0.000 E(CDIH)=9.582 E(NCS )=0.000 E(NOE )=32.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.727 E(kin)=28.118 temperature=1.934 | | Etotal =37.086 grad(E)=0.232 E(BOND)=38.273 E(ANGL)=22.586 | | E(DIHE)=4.451 E(IMPR)=9.837 E(VDW )=63.366 E(ELEC)=93.380 | | E(HARM)=0.000 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=5.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9399.663 E(kin)=3670.996 temperature=252.471 | | Etotal =-13070.659 grad(E)=25.381 E(BOND)=1422.305 E(ANGL)=1077.151 | | E(DIHE)=2275.216 E(IMPR)=271.723 E(VDW )=804.054 E(ELEC)=-18962.648 | | E(HARM)=0.000 E(CDIH)=10.077 E(NCS )=0.000 E(NOE )=31.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.598 E(kin)=43.721 temperature=3.007 | | Etotal =129.413 grad(E)=0.385 E(BOND)=38.635 E(ANGL)=28.795 | | E(DIHE)=5.751 E(IMPR)=17.439 E(VDW )=85.499 E(ELEC)=163.482 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=4.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9649.640 E(kin)=3678.503 temperature=252.987 | | Etotal =-13328.143 grad(E)=24.653 E(BOND)=1390.699 E(ANGL)=1048.821 | | E(DIHE)=2255.605 E(IMPR)=258.574 E(VDW )=864.114 E(ELEC)=-19187.939 | | E(HARM)=0.000 E(CDIH)=6.604 E(NCS )=0.000 E(NOE )=35.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9614.269 E(kin)=3644.505 temperature=250.649 | | Etotal =-13258.774 grad(E)=25.007 E(BOND)=1411.005 E(ANGL)=1053.555 | | E(DIHE)=2265.310 E(IMPR)=249.163 E(VDW )=904.161 E(ELEC)=-19184.896 | | E(HARM)=0.000 E(CDIH)=9.405 E(NCS )=0.000 E(NOE )=33.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.635 E(kin)=20.231 temperature=1.391 | | Etotal =28.286 grad(E)=0.142 E(BOND)=35.879 E(ANGL)=16.273 | | E(DIHE)=11.027 E(IMPR)=10.048 E(VDW )=41.262 E(ELEC)=41.737 | | E(HARM)=0.000 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=5.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9471.198 E(kin)=3662.166 temperature=251.864 | | Etotal =-13133.364 grad(E)=25.257 E(BOND)=1418.538 E(ANGL)=1069.286 | | E(DIHE)=2271.914 E(IMPR)=264.203 E(VDW )=837.423 E(ELEC)=-19036.730 | | E(HARM)=0.000 E(CDIH)=9.853 E(NCS )=0.000 E(NOE )=32.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.248 E(kin)=39.582 temperature=2.722 | | Etotal =138.909 grad(E)=0.370 E(BOND)=38.113 E(ANGL)=27.655 | | E(DIHE)=9.186 E(IMPR)=18.695 E(VDW )=87.566 E(ELEC)=171.391 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=5.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9668.304 E(kin)=3621.695 temperature=249.080 | | Etotal =-13290.000 grad(E)=25.145 E(BOND)=1439.740 E(ANGL)=1058.021 | | E(DIHE)=2265.866 E(IMPR)=249.251 E(VDW )=969.684 E(ELEC)=-19313.098 | | E(HARM)=0.000 E(CDIH)=8.947 E(NCS )=0.000 E(NOE )=31.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9670.765 E(kin)=3637.232 temperature=250.149 | | Etotal =-13307.997 grad(E)=24.924 E(BOND)=1400.724 E(ANGL)=1049.848 | | E(DIHE)=2261.567 E(IMPR)=253.882 E(VDW )=920.392 E(ELEC)=-19231.896 | | E(HARM)=0.000 E(CDIH)=8.270 E(NCS )=0.000 E(NOE )=29.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.921 E(kin)=21.924 temperature=1.508 | | Etotal =22.227 grad(E)=0.158 E(BOND)=30.810 E(ANGL)=16.050 | | E(DIHE)=7.203 E(IMPR)=9.860 E(VDW )=30.310 E(ELEC)=33.133 | | E(HARM)=0.000 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=3.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9521.090 E(kin)=3655.932 temperature=251.435 | | Etotal =-13177.022 grad(E)=25.174 E(BOND)=1414.085 E(ANGL)=1064.426 | | E(DIHE)=2269.327 E(IMPR)=261.623 E(VDW )=858.165 E(ELEC)=-19085.522 | | E(HARM)=0.000 E(CDIH)=9.457 E(NCS )=0.000 E(NOE )=31.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.047 E(kin)=37.574 temperature=2.584 | | Etotal =142.525 grad(E)=0.360 E(BOND)=37.233 E(ANGL)=26.624 | | E(DIHE)=9.815 E(IMPR)=17.505 E(VDW )=85.272 E(ELEC)=171.602 | | E(HARM)=0.000 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=5.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : -0.00477 -0.00160 0.01621 ang. mom. [amu A/ps] : -167.17357 -50767.39314 132882.45503 kin. ener. [Kcal/mol] : 0.08401 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9913.072 E(kin)=3287.100 temperature=226.069 | | Etotal =-13200.171 grad(E)=25.963 E(BOND)=1416.883 E(ANGL)=1094.678 | | E(DIHE)=2265.866 E(IMPR)=325.280 E(VDW )=969.684 E(ELEC)=-19313.098 | | E(HARM)=0.000 E(CDIH)=8.947 E(NCS )=0.000 E(NOE )=31.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10323.729 E(kin)=3322.786 temperature=228.523 | | Etotal =-13646.515 grad(E)=24.688 E(BOND)=1341.866 E(ANGL)=983.525 | | E(DIHE)=2270.928 E(IMPR)=259.070 E(VDW )=835.131 E(ELEC)=-19374.554 | | E(HARM)=0.000 E(CDIH)=9.531 E(NCS )=0.000 E(NOE )=27.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10169.090 E(kin)=3323.039 temperature=228.540 | | Etotal =-13492.129 grad(E)=24.703 E(BOND)=1360.275 E(ANGL)=999.892 | | E(DIHE)=2274.164 E(IMPR)=258.695 E(VDW )=884.037 E(ELEC)=-19304.998 | | E(HARM)=0.000 E(CDIH)=9.073 E(NCS )=0.000 E(NOE )=26.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.672 E(kin)=35.216 temperature=2.422 | | Etotal =98.313 grad(E)=0.423 E(BOND)=29.747 E(ANGL)=26.494 | | E(DIHE)=4.983 E(IMPR)=12.911 E(VDW )=49.296 E(ELEC)=38.927 | | E(HARM)=0.000 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=4.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10465.181 E(kin)=3284.081 temperature=225.861 | | Etotal =-13749.263 grad(E)=23.955 E(BOND)=1346.016 E(ANGL)=933.941 | | E(DIHE)=2267.762 E(IMPR)=252.158 E(VDW )=909.149 E(ELEC)=-19494.485 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=30.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10419.200 E(kin)=3286.489 temperature=226.027 | | Etotal =-13705.690 grad(E)=24.288 E(BOND)=1333.892 E(ANGL)=966.391 | | E(DIHE)=2270.680 E(IMPR)=242.499 E(VDW )=873.457 E(ELEC)=-19434.030 | | E(HARM)=0.000 E(CDIH)=7.474 E(NCS )=0.000 E(NOE )=33.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.200 E(kin)=26.756 temperature=1.840 | | Etotal =35.044 grad(E)=0.334 E(BOND)=32.640 E(ANGL)=23.259 | | E(DIHE)=5.969 E(IMPR)=8.092 E(VDW )=28.270 E(ELEC)=46.622 | | E(HARM)=0.000 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=4.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10294.145 E(kin)=3304.764 temperature=227.283 | | Etotal =-13598.910 grad(E)=24.496 E(BOND)=1347.083 E(ANGL)=983.141 | | E(DIHE)=2272.422 E(IMPR)=250.597 E(VDW )=878.747 E(ELEC)=-19369.514 | | E(HARM)=0.000 E(CDIH)=8.274 E(NCS )=0.000 E(NOE )=30.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.392 E(kin)=36.222 temperature=2.491 | | Etotal =129.803 grad(E)=0.434 E(BOND)=33.899 E(ANGL)=30.034 | | E(DIHE)=5.767 E(IMPR)=13.478 E(VDW )=40.530 E(ELEC)=77.503 | | E(HARM)=0.000 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=5.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10472.235 E(kin)=3306.149 temperature=227.379 | | Etotal =-13778.384 grad(E)=24.132 E(BOND)=1338.505 E(ANGL)=934.693 | | E(DIHE)=2259.723 E(IMPR)=233.199 E(VDW )=899.898 E(ELEC)=-19494.891 | | E(HARM)=0.000 E(CDIH)=10.693 E(NCS )=0.000 E(NOE )=39.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10483.307 E(kin)=3273.516 temperature=225.134 | | Etotal =-13756.823 grad(E)=24.176 E(BOND)=1327.331 E(ANGL)=955.613 | | E(DIHE)=2263.682 E(IMPR)=235.713 E(VDW )=913.231 E(ELEC)=-19496.941 | | E(HARM)=0.000 E(CDIH)=9.729 E(NCS )=0.000 E(NOE )=34.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.571 E(kin)=24.947 temperature=1.716 | | Etotal =26.736 grad(E)=0.266 E(BOND)=30.816 E(ANGL)=23.001 | | E(DIHE)=3.133 E(IMPR)=10.577 E(VDW )=17.414 E(ELEC)=34.442 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=3.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10357.199 E(kin)=3294.348 temperature=226.567 | | Etotal =-13651.548 grad(E)=24.389 E(BOND)=1340.499 E(ANGL)=973.965 | | E(DIHE)=2269.509 E(IMPR)=245.636 E(VDW )=890.241 E(ELEC)=-19411.990 | | E(HARM)=0.000 E(CDIH)=8.759 E(NCS )=0.000 E(NOE )=31.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.959 E(kin)=36.043 temperature=2.479 | | Etotal =130.431 grad(E)=0.415 E(BOND)=34.196 E(ANGL)=30.759 | | E(DIHE)=6.513 E(IMPR)=14.409 E(VDW )=38.216 E(ELEC)=89.489 | | E(HARM)=0.000 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=5.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10445.498 E(kin)=3300.143 temperature=226.966 | | Etotal =-13745.642 grad(E)=23.846 E(BOND)=1356.919 E(ANGL)=994.714 | | E(DIHE)=2270.115 E(IMPR)=228.858 E(VDW )=977.858 E(ELEC)=-19616.418 | | E(HARM)=0.000 E(CDIH)=9.610 E(NCS )=0.000 E(NOE )=32.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10467.683 E(kin)=3267.517 temperature=224.722 | | Etotal =-13735.200 grad(E)=24.122 E(BOND)=1339.039 E(ANGL)=961.808 | | E(DIHE)=2270.640 E(IMPR)=233.080 E(VDW )=985.090 E(ELEC)=-19566.972 | | E(HARM)=0.000 E(CDIH)=10.221 E(NCS )=0.000 E(NOE )=31.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.729 E(kin)=22.852 temperature=1.572 | | Etotal =29.994 grad(E)=0.207 E(BOND)=34.296 E(ANGL)=17.982 | | E(DIHE)=4.370 E(IMPR)=8.745 E(VDW )=31.630 E(ELEC)=41.864 | | E(HARM)=0.000 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=3.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10384.820 E(kin)=3287.640 temperature=226.106 | | Etotal =-13672.461 grad(E)=24.323 E(BOND)=1340.134 E(ANGL)=970.926 | | E(DIHE)=2269.792 E(IMPR)=242.497 E(VDW )=913.954 E(ELEC)=-19450.735 | | E(HARM)=0.000 E(CDIH)=9.124 E(NCS )=0.000 E(NOE )=31.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.410 E(kin)=35.212 temperature=2.422 | | Etotal =119.567 grad(E)=0.391 E(BOND)=34.227 E(ANGL)=28.603 | | E(DIHE)=6.069 E(IMPR)=14.297 E(VDW )=55.066 E(ELEC)=104.633 | | E(HARM)=0.000 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=5.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.02870 0.04828 -0.03555 ang. mom. [amu A/ps] : 165972.06380-117677.21506 -3861.41770 kin. ener. [Kcal/mol] : 1.28777 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10841.624 E(kin)=2873.807 temperature=197.645 | | Etotal =-13715.431 grad(E)=24.022 E(BOND)=1336.569 E(ANGL)=1029.311 | | E(DIHE)=2270.115 E(IMPR)=244.822 E(VDW )=977.858 E(ELEC)=-19616.418 | | E(HARM)=0.000 E(CDIH)=9.610 E(NCS )=0.000 E(NOE )=32.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11228.572 E(kin)=2921.519 temperature=200.926 | | Etotal =-14150.091 grad(E)=22.637 E(BOND)=1272.894 E(ANGL)=862.812 | | E(DIHE)=2264.692 E(IMPR)=219.623 E(VDW )=1076.277 E(ELEC)=-19891.152 | | E(HARM)=0.000 E(CDIH)=8.045 E(NCS )=0.000 E(NOE )=36.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11064.774 E(kin)=2955.601 temperature=203.270 | | Etotal =-14020.375 grad(E)=23.098 E(BOND)=1283.974 E(ANGL)=885.264 | | E(DIHE)=2271.634 E(IMPR)=213.198 E(VDW )=984.703 E(ELEC)=-19699.347 | | E(HARM)=0.000 E(CDIH)=9.217 E(NCS )=0.000 E(NOE )=30.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.664 E(kin)=30.088 temperature=2.069 | | Etotal =118.516 grad(E)=0.285 E(BOND)=24.647 E(ANGL)=33.114 | | E(DIHE)=3.630 E(IMPR)=8.963 E(VDW )=35.224 E(ELEC)=96.136 | | E(HARM)=0.000 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=3.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11298.949 E(kin)=2908.450 temperature=200.027 | | Etotal =-14207.399 grad(E)=22.783 E(BOND)=1283.975 E(ANGL)=815.933 | | E(DIHE)=2274.039 E(IMPR)=217.054 E(VDW )=1055.607 E(ELEC)=-19889.035 | | E(HARM)=0.000 E(CDIH)=6.802 E(NCS )=0.000 E(NOE )=28.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11261.020 E(kin)=2916.729 temperature=200.597 | | Etotal =-14177.749 grad(E)=22.750 E(BOND)=1264.077 E(ANGL)=858.986 | | E(DIHE)=2268.791 E(IMPR)=210.816 E(VDW )=1067.011 E(ELEC)=-19885.867 | | E(HARM)=0.000 E(CDIH)=7.819 E(NCS )=0.000 E(NOE )=30.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.326 E(kin)=14.369 temperature=0.988 | | Etotal =31.350 grad(E)=0.173 E(BOND)=17.351 E(ANGL)=17.753 | | E(DIHE)=5.011 E(IMPR)=7.103 E(VDW )=10.357 E(ELEC)=30.451 | | E(HARM)=0.000 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=4.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11162.897 E(kin)=2936.165 temperature=201.933 | | Etotal =-14099.062 grad(E)=22.924 E(BOND)=1274.026 E(ANGL)=872.125 | | E(DIHE)=2270.212 E(IMPR)=212.007 E(VDW )=1025.857 E(ELEC)=-19792.607 | | E(HARM)=0.000 E(CDIH)=8.518 E(NCS )=0.000 E(NOE )=30.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.675 E(kin)=30.555 temperature=2.101 | | Etotal =117.073 grad(E)=0.293 E(BOND)=23.521 E(ANGL)=29.639 | | E(DIHE)=4.601 E(IMPR)=8.174 E(VDW )=48.659 E(ELEC)=117.397 | | E(HARM)=0.000 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=4.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11278.100 E(kin)=2903.302 temperature=199.673 | | Etotal =-14181.403 grad(E)=22.756 E(BOND)=1253.270 E(ANGL)=864.741 | | E(DIHE)=2259.061 E(IMPR)=225.287 E(VDW )=897.394 E(ELEC)=-19714.395 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=28.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11278.411 E(kin)=2905.459 temperature=199.821 | | Etotal =-14183.869 grad(E)=22.697 E(BOND)=1256.065 E(ANGL)=863.281 | | E(DIHE)=2268.503 E(IMPR)=211.820 E(VDW )=967.384 E(ELEC)=-19789.296 | | E(HARM)=0.000 E(CDIH)=7.132 E(NCS )=0.000 E(NOE )=31.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.591 E(kin)=15.295 temperature=1.052 | | Etotal =14.585 grad(E)=0.146 E(BOND)=16.769 E(ANGL)=14.789 | | E(DIHE)=6.268 E(IMPR)=7.380 E(VDW )=44.727 E(ELEC)=45.433 | | E(HARM)=0.000 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=3.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11201.402 E(kin)=2925.929 temperature=201.229 | | Etotal =-14127.331 grad(E)=22.848 E(BOND)=1268.039 E(ANGL)=869.177 | | E(DIHE)=2269.643 E(IMPR)=211.945 E(VDW )=1006.366 E(ELEC)=-19791.504 | | E(HARM)=0.000 E(CDIH)=8.056 E(NCS )=0.000 E(NOE )=30.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.538 E(kin)=30.165 temperature=2.075 | | Etotal =103.955 grad(E)=0.275 E(BOND)=23.114 E(ANGL)=25.999 | | E(DIHE)=5.278 E(IMPR)=7.919 E(VDW )=54.819 E(ELEC)=99.391 | | E(HARM)=0.000 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=3.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11260.450 E(kin)=2927.296 temperature=201.323 | | Etotal =-14187.747 grad(E)=22.528 E(BOND)=1267.585 E(ANGL)=882.805 | | E(DIHE)=2266.782 E(IMPR)=203.330 E(VDW )=1004.728 E(ELEC)=-19850.265 | | E(HARM)=0.000 E(CDIH)=9.353 E(NCS )=0.000 E(NOE )=27.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11271.974 E(kin)=2906.268 temperature=199.877 | | Etotal =-14178.242 grad(E)=22.610 E(BOND)=1256.973 E(ANGL)=878.175 | | E(DIHE)=2265.685 E(IMPR)=211.608 E(VDW )=981.016 E(ELEC)=-19806.480 | | E(HARM)=0.000 E(CDIH)=7.937 E(NCS )=0.000 E(NOE )=26.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.175 E(kin)=17.831 temperature=1.226 | | Etotal =19.519 grad(E)=0.124 E(BOND)=14.819 E(ANGL)=14.158 | | E(DIHE)=4.805 E(IMPR)=7.262 E(VDW )=33.560 E(ELEC)=38.604 | | E(HARM)=0.000 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=3.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11219.045 E(kin)=2921.014 temperature=200.891 | | Etotal =-14140.059 grad(E)=22.789 E(BOND)=1265.272 E(ANGL)=871.427 | | E(DIHE)=2268.653 E(IMPR)=211.861 E(VDW )=1000.029 E(ELEC)=-19795.248 | | E(HARM)=0.000 E(CDIH)=8.026 E(NCS )=0.000 E(NOE )=29.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.406 E(kin)=28.886 temperature=1.987 | | Etotal =93.200 grad(E)=0.267 E(BOND)=21.876 E(ANGL)=23.922 | | E(DIHE)=5.440 E(IMPR)=7.761 E(VDW )=51.535 E(ELEC)=88.451 | | E(HARM)=0.000 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=4.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : -0.00451 0.01584 0.00707 ang. mom. [amu A/ps] : -18988.01137 -87611.69163 -37967.74294 kin. ener. [Kcal/mol] : 0.09361 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11571.575 E(kin)=2594.748 temperature=178.452 | | Etotal =-14166.323 grad(E)=22.596 E(BOND)=1248.823 E(ANGL)=915.508 | | E(DIHE)=2266.782 E(IMPR)=210.812 E(VDW )=1004.728 E(ELEC)=-19850.265 | | E(HARM)=0.000 E(CDIH)=9.353 E(NCS )=0.000 E(NOE )=27.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12058.534 E(kin)=2566.447 temperature=176.506 | | Etotal =-14624.981 grad(E)=21.118 E(BOND)=1162.654 E(ANGL)=788.054 | | E(DIHE)=2263.034 E(IMPR)=202.041 E(VDW )=1023.142 E(ELEC)=-20104.821 | | E(HARM)=0.000 E(CDIH)=9.582 E(NCS )=0.000 E(NOE )=31.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11864.819 E(kin)=2603.106 temperature=179.027 | | Etotal =-14467.925 grad(E)=21.562 E(BOND)=1184.879 E(ANGL)=818.920 | | E(DIHE)=2268.199 E(IMPR)=198.829 E(VDW )=1015.790 E(ELEC)=-19991.137 | | E(HARM)=0.000 E(CDIH)=7.757 E(NCS )=0.000 E(NOE )=28.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.671 E(kin)=28.659 temperature=1.971 | | Etotal =119.201 grad(E)=0.317 E(BOND)=22.635 E(ANGL)=32.349 | | E(DIHE)=3.535 E(IMPR)=9.910 E(VDW )=7.213 E(ELEC)=80.113 | | E(HARM)=0.000 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=1.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12131.002 E(kin)=2566.455 temperature=176.507 | | Etotal =-14697.457 grad(E)=21.000 E(BOND)=1189.125 E(ANGL)=771.915 | | E(DIHE)=2263.134 E(IMPR)=175.970 E(VDW )=1093.612 E(ELEC)=-20227.834 | | E(HARM)=0.000 E(CDIH)=8.582 E(NCS )=0.000 E(NOE )=28.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12105.954 E(kin)=2553.446 temperature=175.612 | | Etotal =-14659.400 grad(E)=21.083 E(BOND)=1166.423 E(ANGL)=782.877 | | E(DIHE)=2264.548 E(IMPR)=186.471 E(VDW )=1078.226 E(ELEC)=-20174.683 | | E(HARM)=0.000 E(CDIH)=7.322 E(NCS )=0.000 E(NOE )=29.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.359 E(kin)=15.760 temperature=1.084 | | Etotal =26.480 grad(E)=0.133 E(BOND)=22.516 E(ANGL)=17.147 | | E(DIHE)=3.100 E(IMPR)=7.686 E(VDW )=30.755 E(ELEC)=48.555 | | E(HARM)=0.000 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=2.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11985.386 E(kin)=2578.276 temperature=177.320 | | Etotal =-14563.663 grad(E)=21.323 E(BOND)=1175.651 E(ANGL)=800.898 | | E(DIHE)=2266.373 E(IMPR)=192.650 E(VDW )=1047.008 E(ELEC)=-20082.910 | | E(HARM)=0.000 E(CDIH)=7.539 E(NCS )=0.000 E(NOE )=29.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.883 E(kin)=33.932 temperature=2.334 | | Etotal =128.922 grad(E)=0.341 E(BOND)=24.389 E(ANGL)=31.544 | | E(DIHE)=3.793 E(IMPR)=10.809 E(VDW )=38.387 E(ELEC)=113.182 | | E(HARM)=0.000 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=2.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12165.594 E(kin)=2551.863 temperature=175.503 | | Etotal =-14717.458 grad(E)=20.996 E(BOND)=1175.293 E(ANGL)=784.334 | | E(DIHE)=2248.144 E(IMPR)=202.458 E(VDW )=1063.690 E(ELEC)=-20225.548 | | E(HARM)=0.000 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=28.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12160.238 E(kin)=2548.772 temperature=175.290 | | Etotal =-14709.010 grad(E)=20.951 E(BOND)=1157.747 E(ANGL)=763.603 | | E(DIHE)=2261.558 E(IMPR)=186.464 E(VDW )=1087.234 E(ELEC)=-20202.125 | | E(HARM)=0.000 E(CDIH)=7.730 E(NCS )=0.000 E(NOE )=28.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.937 E(kin)=14.311 temperature=0.984 | | Etotal =15.300 grad(E)=0.144 E(BOND)=22.321 E(ANGL)=14.953 | | E(DIHE)=6.468 E(IMPR)=6.987 E(VDW )=19.001 E(ELEC)=27.682 | | E(HARM)=0.000 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=1.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12043.670 E(kin)=2568.441 temperature=176.643 | | Etotal =-14612.112 grad(E)=21.199 E(BOND)=1169.683 E(ANGL)=788.467 | | E(DIHE)=2264.768 E(IMPR)=190.588 E(VDW )=1060.417 E(ELEC)=-20122.648 | | E(HARM)=0.000 E(CDIH)=7.603 E(NCS )=0.000 E(NOE )=29.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.453 E(kin)=32.083 temperature=2.206 | | Etotal =125.910 grad(E)=0.339 E(BOND)=25.177 E(ANGL)=32.357 | | E(DIHE)=5.356 E(IMPR)=10.132 E(VDW )=38.240 E(ELEC)=109.334 | | E(HARM)=0.000 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=2.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12168.543 E(kin)=2540.715 temperature=174.736 | | Etotal =-14709.258 grad(E)=20.980 E(BOND)=1180.816 E(ANGL)=781.335 | | E(DIHE)=2258.362 E(IMPR)=192.330 E(VDW )=1092.710 E(ELEC)=-20255.101 | | E(HARM)=0.000 E(CDIH)=7.854 E(NCS )=0.000 E(NOE )=32.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12170.481 E(kin)=2544.396 temperature=174.990 | | Etotal =-14714.877 grad(E)=20.931 E(BOND)=1160.654 E(ANGL)=774.061 | | E(DIHE)=2258.927 E(IMPR)=185.549 E(VDW )=1067.339 E(ELEC)=-20199.818 | | E(HARM)=0.000 E(CDIH)=7.868 E(NCS )=0.000 E(NOE )=30.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.689 E(kin)=12.836 temperature=0.883 | | Etotal =12.959 grad(E)=0.134 E(BOND)=24.541 E(ANGL)=10.214 | | E(DIHE)=3.292 E(IMPR)=7.582 E(VDW )=12.487 E(ELEC)=28.359 | | E(HARM)=0.000 E(CDIH)=1.138 E(NCS )=0.000 E(NOE )=1.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12075.373 E(kin)=2562.430 temperature=176.230 | | Etotal =-14637.803 grad(E)=21.132 E(BOND)=1167.426 E(ANGL)=784.865 | | E(DIHE)=2263.308 E(IMPR)=189.328 E(VDW )=1062.147 E(ELEC)=-20141.941 | | E(HARM)=0.000 E(CDIH)=7.669 E(NCS )=0.000 E(NOE )=29.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.011 E(kin)=30.357 temperature=2.088 | | Etotal =117.949 grad(E)=0.323 E(BOND)=25.323 E(ANGL)=29.159 | | E(DIHE)=5.534 E(IMPR)=9.804 E(VDW )=33.833 E(ELEC)=101.405 | | E(HARM)=0.000 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=2.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : -0.02556 0.02095 0.02728 ang. mom. [amu A/ps] : -59193.25232 -59998.80077 -27622.16863 kin. ener. [Kcal/mol] : 0.53530 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12504.595 E(kin)=2177.777 temperature=149.775 | | Etotal =-14682.372 grad(E)=21.126 E(BOND)=1171.069 E(ANGL)=811.438 | | E(DIHE)=2258.362 E(IMPR)=198.860 E(VDW )=1092.710 E(ELEC)=-20255.101 | | E(HARM)=0.000 E(CDIH)=7.854 E(NCS )=0.000 E(NOE )=32.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12911.795 E(kin)=2229.981 temperature=153.366 | | Etotal =-15141.776 grad(E)=19.808 E(BOND)=1074.787 E(ANGL)=706.705 | | E(DIHE)=2244.792 E(IMPR)=171.209 E(VDW )=1127.554 E(ELEC)=-20502.711 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=32.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12753.869 E(kin)=2231.893 temperature=153.497 | | Etotal =-14985.762 grad(E)=20.153 E(BOND)=1102.784 E(ANGL)=724.008 | | E(DIHE)=2254.858 E(IMPR)=179.591 E(VDW )=1102.774 E(ELEC)=-20389.407 | | E(HARM)=0.000 E(CDIH)=8.514 E(NCS )=0.000 E(NOE )=31.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.547 E(kin)=28.008 temperature=1.926 | | Etotal =101.290 grad(E)=0.324 E(BOND)=21.929 E(ANGL)=24.197 | | E(DIHE)=3.914 E(IMPR)=9.171 E(VDW )=27.162 E(ELEC)=85.671 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=2.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13003.357 E(kin)=2176.301 temperature=149.674 | | Etotal =-15179.658 grad(E)=19.699 E(BOND)=1087.448 E(ANGL)=691.855 | | E(DIHE)=2256.832 E(IMPR)=175.127 E(VDW )=1258.454 E(ELEC)=-20684.239 | | E(HARM)=0.000 E(CDIH)=8.726 E(NCS )=0.000 E(NOE )=26.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12976.026 E(kin)=2190.935 temperature=150.680 | | Etotal =-15166.961 grad(E)=19.648 E(BOND)=1084.779 E(ANGL)=691.987 | | E(DIHE)=2256.210 E(IMPR)=174.309 E(VDW )=1232.226 E(ELEC)=-20643.072 | | E(HARM)=0.000 E(CDIH)=6.494 E(NCS )=0.000 E(NOE )=30.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.113 E(kin)=16.957 temperature=1.166 | | Etotal =18.262 grad(E)=0.177 E(BOND)=15.786 E(ANGL)=10.350 | | E(DIHE)=5.759 E(IMPR)=5.990 E(VDW )=40.544 E(ELEC)=52.024 | | E(HARM)=0.000 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=2.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12864.947 E(kin)=2211.414 temperature=152.089 | | Etotal =-15076.361 grad(E)=19.900 E(BOND)=1093.781 E(ANGL)=707.997 | | E(DIHE)=2255.534 E(IMPR)=176.950 E(VDW )=1167.500 E(ELEC)=-20516.240 | | E(HARM)=0.000 E(CDIH)=7.504 E(NCS )=0.000 E(NOE )=30.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.238 E(kin)=30.909 temperature=2.126 | | Etotal =116.210 grad(E)=0.363 E(BOND)=21.120 E(ANGL)=24.549 | | E(DIHE)=4.970 E(IMPR)=8.183 E(VDW )=73.350 E(ELEC)=145.291 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=2.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13021.997 E(kin)=2191.842 temperature=150.743 | | Etotal =-15213.838 grad(E)=19.454 E(BOND)=1064.153 E(ANGL)=687.083 | | E(DIHE)=2262.226 E(IMPR)=179.615 E(VDW )=1152.703 E(ELEC)=-20597.490 | | E(HARM)=0.000 E(CDIH)=7.486 E(NCS )=0.000 E(NOE )=30.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13012.070 E(kin)=2183.522 temperature=150.171 | | Etotal =-15195.592 grad(E)=19.555 E(BOND)=1077.002 E(ANGL)=690.527 | | E(DIHE)=2263.883 E(IMPR)=171.939 E(VDW )=1172.478 E(ELEC)=-20606.501 | | E(HARM)=0.000 E(CDIH)=7.727 E(NCS )=0.000 E(NOE )=27.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.107 E(kin)=11.054 temperature=0.760 | | Etotal =12.145 grad(E)=0.168 E(BOND)=10.844 E(ANGL)=10.653 | | E(DIHE)=3.881 E(IMPR)=5.798 E(VDW )=40.138 E(ELEC)=36.318 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=4.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12913.988 E(kin)=2202.117 temperature=151.449 | | Etotal =-15116.105 grad(E)=19.785 E(BOND)=1088.188 E(ANGL)=702.174 | | E(DIHE)=2258.317 E(IMPR)=175.280 E(VDW )=1169.159 E(ELEC)=-20546.327 | | E(HARM)=0.000 E(CDIH)=7.578 E(NCS )=0.000 E(NOE )=29.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.903 E(kin)=29.164 temperature=2.006 | | Etotal =110.505 grad(E)=0.352 E(BOND)=19.978 E(ANGL)=22.526 | | E(DIHE)=6.081 E(IMPR)=7.838 E(VDW )=64.260 E(ELEC)=127.762 | | E(HARM)=0.000 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=3.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13016.578 E(kin)=2147.264 temperature=147.677 | | Etotal =-15163.843 grad(E)=19.559 E(BOND)=1085.364 E(ANGL)=698.541 | | E(DIHE)=2262.663 E(IMPR)=181.473 E(VDW )=1172.607 E(ELEC)=-20601.636 | | E(HARM)=0.000 E(CDIH)=7.986 E(NCS )=0.000 E(NOE )=29.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13025.326 E(kin)=2179.249 temperature=149.877 | | Etotal =-15204.575 grad(E)=19.503 E(BOND)=1076.947 E(ANGL)=693.424 | | E(DIHE)=2262.353 E(IMPR)=177.297 E(VDW )=1195.428 E(ELEC)=-20644.676 | | E(HARM)=0.000 E(CDIH)=8.060 E(NCS )=0.000 E(NOE )=26.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.121 E(kin)=13.629 temperature=0.937 | | Etotal =14.710 grad(E)=0.115 E(BOND)=9.980 E(ANGL)=12.484 | | E(DIHE)=4.306 E(IMPR)=5.025 E(VDW )=16.108 E(ELEC)=22.015 | | E(HARM)=0.000 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=2.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12941.823 E(kin)=2196.400 temperature=151.056 | | Etotal =-15138.222 grad(E)=19.715 E(BOND)=1085.378 E(ANGL)=699.986 | | E(DIHE)=2259.326 E(IMPR)=175.784 E(VDW )=1175.726 E(ELEC)=-20570.914 | | E(HARM)=0.000 E(CDIH)=7.699 E(NCS )=0.000 E(NOE )=28.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.623 E(kin)=27.971 temperature=1.924 | | Etotal =103.345 grad(E)=0.333 E(BOND)=18.653 E(ANGL)=20.830 | | E(DIHE)=5.952 E(IMPR)=7.290 E(VDW )=57.370 E(ELEC)=119.068 | | E(HARM)=0.000 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=3.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.01604 -0.02288 0.00401 ang. mom. [amu A/ps] : 18122.12940 125018.28084 29341.43504 kin. ener. [Kcal/mol] : 0.23227 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13286.487 E(kin)=1844.546 temperature=126.858 | | Etotal =-15131.033 grad(E)=19.764 E(BOND)=1085.364 E(ANGL)=725.807 | | E(DIHE)=2262.663 E(IMPR)=187.017 E(VDW )=1172.607 E(ELEC)=-20601.636 | | E(HARM)=0.000 E(CDIH)=7.986 E(NCS )=0.000 E(NOE )=29.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13768.275 E(kin)=1831.957 temperature=125.992 | | Etotal =-15600.232 grad(E)=17.884 E(BOND)=1010.930 E(ANGL)=599.162 | | E(DIHE)=2256.683 E(IMPR)=161.428 E(VDW )=1175.458 E(ELEC)=-20839.988 | | E(HARM)=0.000 E(CDIH)=6.221 E(NCS )=0.000 E(NOE )=29.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13583.058 E(kin)=1875.612 temperature=128.994 | | Etotal =-15458.670 grad(E)=18.352 E(BOND)=1022.111 E(ANGL)=629.808 | | E(DIHE)=2255.213 E(IMPR)=165.683 E(VDW )=1176.267 E(ELEC)=-20742.993 | | E(HARM)=0.000 E(CDIH)=8.178 E(NCS )=0.000 E(NOE )=27.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.440 E(kin)=28.966 temperature=1.992 | | Etotal =120.542 grad(E)=0.402 E(BOND)=20.549 E(ANGL)=26.062 | | E(DIHE)=3.990 E(IMPR)=6.152 E(VDW )=11.148 E(ELEC)=81.156 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=2.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13821.364 E(kin)=1813.201 temperature=124.702 | | Etotal =-15634.565 grad(E)=17.717 E(BOND)=995.829 E(ANGL)=595.993 | | E(DIHE)=2255.907 E(IMPR)=156.372 E(VDW )=1333.727 E(ELEC)=-21005.520 | | E(HARM)=0.000 E(CDIH)=8.507 E(NCS )=0.000 E(NOE )=24.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13805.445 E(kin)=1823.331 temperature=125.399 | | Etotal =-15628.775 grad(E)=17.839 E(BOND)=1001.018 E(ANGL)=604.040 | | E(DIHE)=2256.579 E(IMPR)=154.542 E(VDW )=1258.435 E(ELEC)=-20938.384 | | E(HARM)=0.000 E(CDIH)=6.667 E(NCS )=0.000 E(NOE )=28.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.315 E(kin)=13.207 temperature=0.908 | | Etotal =15.853 grad(E)=0.136 E(BOND)=19.760 E(ANGL)=9.343 | | E(DIHE)=2.956 E(IMPR)=6.142 E(VDW )=47.011 E(ELEC)=61.440 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=3.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13694.251 E(kin)=1849.472 temperature=127.196 | | Etotal =-15543.723 grad(E)=18.095 E(BOND)=1011.564 E(ANGL)=616.924 | | E(DIHE)=2255.896 E(IMPR)=160.112 E(VDW )=1217.351 E(ELEC)=-20840.689 | | E(HARM)=0.000 E(CDIH)=7.422 E(NCS )=0.000 E(NOE )=27.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.893 E(kin)=34.497 temperature=2.373 | | Etotal =120.933 grad(E)=0.395 E(BOND)=22.751 E(ANGL)=23.436 | | E(DIHE)=3.577 E(IMPR)=8.296 E(VDW )=53.432 E(ELEC)=121.347 | | E(HARM)=0.000 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=2.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13804.892 E(kin)=1828.360 temperature=125.745 | | Etotal =-15633.252 grad(E)=17.813 E(BOND)=989.578 E(ANGL)=598.377 | | E(DIHE)=2252.844 E(IMPR)=155.299 E(VDW )=1289.709 E(ELEC)=-20961.692 | | E(HARM)=0.000 E(CDIH)=6.596 E(NCS )=0.000 E(NOE )=36.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13825.007 E(kin)=1816.175 temperature=124.907 | | Etotal =-15641.182 grad(E)=17.794 E(BOND)=997.845 E(ANGL)=600.524 | | E(DIHE)=2258.758 E(IMPR)=157.201 E(VDW )=1323.274 E(ELEC)=-21013.596 | | E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=28.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.219 E(kin)=15.523 temperature=1.068 | | Etotal =21.342 grad(E)=0.126 E(BOND)=14.903 E(ANGL)=12.989 | | E(DIHE)=3.630 E(IMPR)=5.223 E(VDW )=13.477 E(ELEC)=26.921 | | E(HARM)=0.000 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=3.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13737.836 E(kin)=1838.373 temperature=126.433 | | Etotal =-15576.209 grad(E)=17.995 E(BOND)=1006.991 E(ANGL)=611.457 | | E(DIHE)=2256.850 E(IMPR)=159.142 E(VDW )=1252.659 E(ELEC)=-20898.324 | | E(HARM)=0.000 E(CDIH)=7.003 E(NCS )=0.000 E(NOE )=28.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.042 E(kin)=33.467 temperature=2.302 | | Etotal =109.601 grad(E)=0.360 E(BOND)=21.469 E(ANGL)=21.959 | | E(DIHE)=3.840 E(IMPR)=7.540 E(VDW )=66.762 E(ELEC)=129.236 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=3.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13808.329 E(kin)=1811.645 temperature=124.595 | | Etotal =-15619.973 grad(E)=17.890 E(BOND)=984.763 E(ANGL)=638.676 | | E(DIHE)=2248.034 E(IMPR)=156.933 E(VDW )=1266.178 E(ELEC)=-20955.051 | | E(HARM)=0.000 E(CDIH)=11.551 E(NCS )=0.000 E(NOE )=28.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13808.024 E(kin)=1817.535 temperature=125.000 | | Etotal =-15625.560 grad(E)=17.851 E(BOND)=995.638 E(ANGL)=617.805 | | E(DIHE)=2254.426 E(IMPR)=154.205 E(VDW )=1265.817 E(ELEC)=-20949.921 | | E(HARM)=0.000 E(CDIH)=6.943 E(NCS )=0.000 E(NOE )=29.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.181 E(kin)=9.161 temperature=0.630 | | Etotal =9.019 grad(E)=0.106 E(BOND)=17.174 E(ANGL)=10.959 | | E(DIHE)=3.361 E(IMPR)=7.562 E(VDW )=10.083 E(ELEC)=18.485 | | E(HARM)=0.000 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=2.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13755.383 E(kin)=1833.163 temperature=126.075 | | Etotal =-15588.547 grad(E)=17.959 E(BOND)=1004.153 E(ANGL)=613.044 | | E(DIHE)=2256.244 E(IMPR)=157.908 E(VDW )=1255.948 E(ELEC)=-20911.224 | | E(HARM)=0.000 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=28.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.361 E(kin)=30.699 temperature=2.111 | | Etotal =97.398 grad(E)=0.322 E(BOND)=21.062 E(ANGL)=19.980 | | E(DIHE)=3.871 E(IMPR)=7.843 E(VDW )=58.316 E(ELEC)=114.504 | | E(HARM)=0.000 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=3.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : -0.00620 0.00451 -0.01150 ang. mom. [amu A/ps] : -48348.36348 7254.32653 37255.72303 kin. ener. [Kcal/mol] : 0.05570 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14138.413 E(kin)=1458.834 temperature=100.331 | | Etotal =-15597.247 grad(E)=18.013 E(BOND)=984.763 E(ANGL)=661.403 | | E(DIHE)=2248.034 E(IMPR)=156.933 E(VDW )=1266.178 E(ELEC)=-20955.051 | | E(HARM)=0.000 E(CDIH)=11.551 E(NCS )=0.000 E(NOE )=28.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14539.351 E(kin)=1475.304 temperature=101.463 | | Etotal =-16014.655 grad(E)=16.323 E(BOND)=933.452 E(ANGL)=525.727 | | E(DIHE)=2246.852 E(IMPR)=142.691 E(VDW )=1298.896 E(ELEC)=-21196.425 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=29.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14385.117 E(kin)=1503.011 temperature=103.369 | | Etotal =-15888.128 grad(E)=16.590 E(BOND)=937.001 E(ANGL)=556.807 | | E(DIHE)=2251.664 E(IMPR)=144.064 E(VDW )=1246.823 E(ELEC)=-21058.794 | | E(HARM)=0.000 E(CDIH)=6.456 E(NCS )=0.000 E(NOE )=27.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.289 E(kin)=23.035 temperature=1.584 | | Etotal =100.189 grad(E)=0.344 E(BOND)=14.495 E(ANGL)=25.318 | | E(DIHE)=3.490 E(IMPR)=8.106 E(VDW )=29.838 E(ELEC)=83.873 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=2.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14638.856 E(kin)=1459.174 temperature=100.354 | | Etotal =-16098.030 grad(E)=16.090 E(BOND)=919.530 E(ANGL)=509.844 | | E(DIHE)=2259.034 E(IMPR)=142.297 E(VDW )=1353.082 E(ELEC)=-21309.734 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=22.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14611.489 E(kin)=1465.719 temperature=100.804 | | Etotal =-16077.207 grad(E)=15.992 E(BOND)=915.617 E(ANGL)=520.771 | | E(DIHE)=2256.197 E(IMPR)=139.760 E(VDW )=1342.993 E(ELEC)=-21284.566 | | E(HARM)=0.000 E(CDIH)=5.878 E(NCS )=0.000 E(NOE )=26.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.925 E(kin)=13.775 temperature=0.947 | | Etotal =20.259 grad(E)=0.127 E(BOND)=11.553 E(ANGL)=8.757 | | E(DIHE)=4.537 E(IMPR)=3.311 E(VDW )=18.726 E(ELEC)=37.386 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=2.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14498.303 E(kin)=1484.365 temperature=102.086 | | Etotal =-15982.668 grad(E)=16.291 E(BOND)=926.309 E(ANGL)=538.789 | | E(DIHE)=2253.930 E(IMPR)=141.912 E(VDW )=1294.908 E(ELEC)=-21171.680 | | E(HARM)=0.000 E(CDIH)=6.167 E(NCS )=0.000 E(NOE )=26.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.437 E(kin)=26.606 temperature=1.830 | | Etotal =119.004 grad(E)=0.396 E(BOND)=16.915 E(ANGL)=26.144 | | E(DIHE)=4.639 E(IMPR)=6.555 E(VDW )=54.154 E(ELEC)=130.229 | | E(HARM)=0.000 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=2.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14643.133 E(kin)=1442.578 temperature=99.213 | | Etotal =-16085.711 grad(E)=16.089 E(BOND)=909.457 E(ANGL)=509.669 | | E(DIHE)=2256.782 E(IMPR)=139.462 E(VDW )=1308.992 E(ELEC)=-21246.554 | | E(HARM)=0.000 E(CDIH)=6.700 E(NCS )=0.000 E(NOE )=29.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14650.342 E(kin)=1454.174 temperature=100.010 | | Etotal =-16104.515 grad(E)=15.872 E(BOND)=911.959 E(ANGL)=518.383 | | E(DIHE)=2257.241 E(IMPR)=139.225 E(VDW )=1338.450 E(ELEC)=-21305.247 | | E(HARM)=0.000 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=28.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.947 E(kin)=10.161 temperature=0.699 | | Etotal =10.255 grad(E)=0.142 E(BOND)=12.189 E(ANGL)=10.441 | | E(DIHE)=3.452 E(IMPR)=3.183 E(VDW )=17.536 E(ELEC)=24.042 | | E(HARM)=0.000 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=2.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14548.982 E(kin)=1474.301 temperature=101.394 | | Etotal =-16023.284 grad(E)=16.151 E(BOND)=921.526 E(ANGL)=531.987 | | E(DIHE)=2255.034 E(IMPR)=141.016 E(VDW )=1309.422 E(ELEC)=-21216.202 | | E(HARM)=0.000 E(CDIH)=6.305 E(NCS )=0.000 E(NOE )=27.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.630 E(kin)=26.625 temperature=1.831 | | Etotal =113.029 grad(E)=0.387 E(BOND)=16.912 E(ANGL)=24.177 | | E(DIHE)=4.556 E(IMPR)=5.799 E(VDW )=49.789 E(ELEC)=124.352 | | E(HARM)=0.000 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=2.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14622.361 E(kin)=1454.300 temperature=100.019 | | Etotal =-16076.661 grad(E)=16.164 E(BOND)=913.074 E(ANGL)=532.100 | | E(DIHE)=2263.302 E(IMPR)=140.683 E(VDW )=1346.139 E(ELEC)=-21304.123 | | E(HARM)=0.000 E(CDIH)=7.251 E(NCS )=0.000 E(NOE )=24.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14632.178 E(kin)=1451.839 temperature=99.849 | | Etotal =-16084.017 grad(E)=15.944 E(BOND)=909.511 E(ANGL)=524.148 | | E(DIHE)=2255.403 E(IMPR)=139.726 E(VDW )=1308.876 E(ELEC)=-21255.779 | | E(HARM)=0.000 E(CDIH)=6.473 E(NCS )=0.000 E(NOE )=27.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.718 E(kin)=10.997 temperature=0.756 | | Etotal =12.224 grad(E)=0.173 E(BOND)=10.908 E(ANGL)=8.592 | | E(DIHE)=3.085 E(IMPR)=4.372 E(VDW )=24.551 E(ELEC)=23.272 | | E(HARM)=0.000 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=1.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14569.781 E(kin)=1468.686 temperature=101.008 | | Etotal =-16038.467 grad(E)=16.099 E(BOND)=918.522 E(ANGL)=530.027 | | E(DIHE)=2255.126 E(IMPR)=140.694 E(VDW )=1309.285 E(ELEC)=-21226.096 | | E(HARM)=0.000 E(CDIH)=6.347 E(NCS )=0.000 E(NOE )=27.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.733 E(kin)=25.622 temperature=1.762 | | Etotal =101.541 grad(E)=0.358 E(BOND)=16.472 E(ANGL)=21.642 | | E(DIHE)=4.239 E(IMPR)=5.506 E(VDW )=44.832 E(ELEC)=109.666 | | E(HARM)=0.000 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=2.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00932 0.00371 -0.02160 ang. mom. [amu A/ps] : -206.11260 -40560.81882 -49034.37701 kin. ener. [Kcal/mol] : 0.16540 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14998.035 E(kin)=1078.625 temperature=74.182 | | Etotal =-16076.661 grad(E)=16.164 E(BOND)=913.074 E(ANGL)=532.100 | | E(DIHE)=2263.302 E(IMPR)=140.683 E(VDW )=1346.139 E(ELEC)=-21304.123 | | E(HARM)=0.000 E(CDIH)=7.251 E(NCS )=0.000 E(NOE )=24.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15376.200 E(kin)=1108.657 temperature=76.247 | | Etotal =-16484.858 grad(E)=14.013 E(BOND)=820.517 E(ANGL)=453.745 | | E(DIHE)=2254.298 E(IMPR)=117.097 E(VDW )=1290.735 E(ELEC)=-21454.523 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=27.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15227.130 E(kin)=1136.812 temperature=78.184 | | Etotal =-16363.942 grad(E)=14.541 E(BOND)=842.648 E(ANGL)=470.301 | | E(DIHE)=2250.958 E(IMPR)=124.788 E(VDW )=1285.390 E(ELEC)=-21368.664 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=25.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.776 E(kin)=23.316 temperature=1.604 | | Etotal =97.269 grad(E)=0.440 E(BOND)=16.206 E(ANGL)=17.406 | | E(DIHE)=4.822 E(IMPR)=4.557 E(VDW )=17.899 E(ELEC)=56.091 | | E(HARM)=0.000 E(CDIH)=0.560 E(NCS )=0.000 E(NOE )=2.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15427.404 E(kin)=1088.380 temperature=74.853 | | Etotal =-16515.783 grad(E)=13.956 E(BOND)=830.617 E(ANGL)=430.073 | | E(DIHE)=2259.518 E(IMPR)=126.868 E(VDW )=1408.887 E(ELEC)=-21597.659 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=20.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15403.770 E(kin)=1096.251 temperature=75.394 | | Etotal =-16500.022 grad(E)=14.012 E(BOND)=829.852 E(ANGL)=443.210 | | E(DIHE)=2259.450 E(IMPR)=119.874 E(VDW )=1386.097 E(ELEC)=-21570.385 | | E(HARM)=0.000 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=26.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.805 E(kin)=8.404 temperature=0.578 | | Etotal =15.722 grad(E)=0.144 E(BOND)=13.742 E(ANGL)=8.362 | | E(DIHE)=4.111 E(IMPR)=3.812 E(VDW )=36.478 E(ELEC)=51.823 | | E(HARM)=0.000 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=3.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15315.450 E(kin)=1116.532 temperature=76.789 | | Etotal =-16431.982 grad(E)=14.276 E(BOND)=836.250 E(ANGL)=456.756 | | E(DIHE)=2255.204 E(IMPR)=122.331 E(VDW )=1335.743 E(ELEC)=-21469.524 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=25.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.867 E(kin)=26.804 temperature=1.843 | | Etotal =97.384 grad(E)=0.421 E(BOND)=16.330 E(ANGL)=19.233 | | E(DIHE)=6.173 E(IMPR)=4.867 E(VDW )=57.974 E(ELEC)=114.406 | | E(HARM)=0.000 E(CDIH)=0.729 E(NCS )=0.000 E(NOE )=2.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15414.178 E(kin)=1088.426 temperature=74.856 | | Etotal =-16502.604 grad(E)=14.092 E(BOND)=814.153 E(ANGL)=447.746 | | E(DIHE)=2246.574 E(IMPR)=126.212 E(VDW )=1354.338 E(ELEC)=-21520.129 | | E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=23.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15432.074 E(kin)=1088.941 temperature=74.891 | | Etotal =-16521.014 grad(E)=13.923 E(BOND)=825.071 E(ANGL)=439.331 | | E(DIHE)=2251.124 E(IMPR)=121.375 E(VDW )=1385.762 E(ELEC)=-21572.928 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=23.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.193 E(kin)=7.965 temperature=0.548 | | Etotal =12.241 grad(E)=0.080 E(BOND)=14.925 E(ANGL)=9.183 | | E(DIHE)=3.597 E(IMPR)=3.006 E(VDW )=16.939 E(ELEC)=23.098 | | E(HARM)=0.000 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=1.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15354.325 E(kin)=1107.335 temperature=76.156 | | Etotal =-16461.660 grad(E)=14.159 E(BOND)=832.524 E(ANGL)=450.947 | | E(DIHE)=2253.844 E(IMPR)=122.012 E(VDW )=1352.416 E(ELEC)=-21503.992 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=24.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.355 E(kin)=25.870 temperature=1.779 | | Etotal =90.188 grad(E)=0.384 E(BOND)=16.727 E(ANGL)=18.499 | | E(DIHE)=5.780 E(IMPR)=4.360 E(VDW )=53.780 E(ELEC)=106.206 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=2.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15405.879 E(kin)=1078.500 temperature=74.173 | | Etotal =-16484.380 grad(E)=14.037 E(BOND)=821.625 E(ANGL)=469.632 | | E(DIHE)=2244.916 E(IMPR)=120.053 E(VDW )=1372.477 E(ELEC)=-21544.380 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=25.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15405.243 E(kin)=1089.258 temperature=74.913 | | Etotal =-16494.501 grad(E)=13.992 E(BOND)=831.425 E(ANGL)=451.363 | | E(DIHE)=2244.417 E(IMPR)=121.474 E(VDW )=1359.905 E(ELEC)=-21534.009 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=25.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.208 E(kin)=6.956 temperature=0.478 | | Etotal =6.761 grad(E)=0.077 E(BOND)=15.895 E(ANGL)=8.686 | | E(DIHE)=2.742 E(IMPR)=4.988 E(VDW )=6.566 E(ELEC)=17.534 | | E(HARM)=0.000 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=1.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15367.054 E(kin)=1102.816 temperature=75.846 | | Etotal =-16469.870 grad(E)=14.117 E(BOND)=832.249 E(ANGL)=451.051 | | E(DIHE)=2251.487 E(IMPR)=121.878 E(VDW )=1354.288 E(ELEC)=-21511.496 | | E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=24.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.791 E(kin)=23.986 temperature=1.650 | | Etotal =79.461 grad(E)=0.343 E(BOND)=16.530 E(ANGL)=16.599 | | E(DIHE)=6.603 E(IMPR)=4.531 E(VDW )=46.803 E(ELEC)=93.304 | | E(HARM)=0.000 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=2.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.01088 0.01304 0.01097 ang. mom. [amu A/ps] : -23824.21742 -33956.96452 -52217.38238 kin. ener. [Kcal/mol] : 0.11907 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15743.310 E(kin)=741.069 temperature=50.967 | | Etotal =-16484.380 grad(E)=14.037 E(BOND)=821.625 E(ANGL)=469.632 | | E(DIHE)=2244.916 E(IMPR)=120.053 E(VDW )=1372.477 E(ELEC)=-21544.380 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=25.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16158.343 E(kin)=738.155 temperature=50.766 | | Etotal =-16896.498 grad(E)=11.448 E(BOND)=745.471 E(ANGL)=377.588 | | E(DIHE)=2237.715 E(IMPR)=105.469 E(VDW )=1409.860 E(ELEC)=-21801.452 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=24.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16012.264 E(kin)=777.170 temperature=53.449 | | Etotal =-16789.434 grad(E)=11.885 E(BOND)=758.945 E(ANGL)=389.314 | | E(DIHE)=2240.974 E(IMPR)=106.218 E(VDW )=1364.055 E(ELEC)=-21678.300 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=24.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.807 E(kin)=29.843 temperature=2.052 | | Etotal =100.092 grad(E)=0.547 E(BOND)=18.757 E(ANGL)=18.529 | | E(DIHE)=3.259 E(IMPR)=4.871 E(VDW )=19.562 E(ELEC)=65.635 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=0.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16225.261 E(kin)=729.695 temperature=50.184 | | Etotal =-16954.956 grad(E)=10.992 E(BOND)=739.436 E(ANGL)=357.647 | | E(DIHE)=2251.314 E(IMPR)=103.249 E(VDW )=1475.623 E(ELEC)=-21907.942 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=20.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16187.513 E(kin)=734.787 temperature=50.535 | | Etotal =-16922.300 grad(E)=11.246 E(BOND)=741.192 E(ANGL)=366.587 | | E(DIHE)=2242.370 E(IMPR)=103.268 E(VDW )=1472.535 E(ELEC)=-21876.097 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=22.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.165 E(kin)=9.241 temperature=0.636 | | Etotal =24.437 grad(E)=0.181 E(BOND)=9.093 E(ANGL)=8.146 | | E(DIHE)=3.734 E(IMPR)=2.894 E(VDW )=20.092 E(ELEC)=37.956 | | E(HARM)=0.000 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=1.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16099.889 E(kin)=755.979 temperature=51.992 | | Etotal =-16855.867 grad(E)=11.566 E(BOND)=750.068 E(ANGL)=377.950 | | E(DIHE)=2241.672 E(IMPR)=104.743 E(VDW )=1418.295 E(ELEC)=-21777.198 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=23.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.261 E(kin)=30.612 temperature=2.105 | | Etotal =98.596 grad(E)=0.518 E(BOND)=17.206 E(ANGL)=18.275 | | E(DIHE)=3.573 E(IMPR)=4.269 E(VDW )=57.751 E(ELEC)=112.496 | | E(HARM)=0.000 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=1.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16204.078 E(kin)=735.884 temperature=50.610 | | Etotal =-16939.962 grad(E)=11.039 E(BOND)=722.943 E(ANGL)=360.552 | | E(DIHE)=2245.712 E(IMPR)=107.463 E(VDW )=1412.755 E(ELEC)=-21818.377 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=23.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16216.091 E(kin)=724.542 temperature=49.830 | | Etotal =-16940.632 grad(E)=11.136 E(BOND)=737.282 E(ANGL)=362.374 | | E(DIHE)=2250.024 E(IMPR)=105.337 E(VDW )=1436.105 E(ELEC)=-21861.468 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=24.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.682 E(kin)=7.419 temperature=0.510 | | Etotal =10.678 grad(E)=0.150 E(BOND)=10.242 E(ANGL)=5.534 | | E(DIHE)=2.074 E(IMPR)=2.688 E(VDW )=12.318 E(ELEC)=24.200 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=2.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16138.623 E(kin)=745.500 temperature=51.271 | | Etotal =-16884.122 grad(E)=11.422 E(BOND)=745.806 E(ANGL)=372.758 | | E(DIHE)=2244.456 E(IMPR)=104.941 E(VDW )=1424.232 E(ELEC)=-21805.288 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=24.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.106 E(kin)=29.372 temperature=2.020 | | Etotal =90.086 grad(E)=0.477 E(BOND)=16.391 E(ANGL)=16.934 | | E(DIHE)=5.044 E(IMPR)=3.826 E(VDW )=48.420 E(ELEC)=101.045 | | E(HARM)=0.000 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=1.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16177.926 E(kin)=715.799 temperature=49.229 | | Etotal =-16893.726 grad(E)=11.611 E(BOND)=739.626 E(ANGL)=360.865 | | E(DIHE)=2255.046 E(IMPR)=103.622 E(VDW )=1433.942 E(ELEC)=-21814.431 | | E(HARM)=0.000 E(CDIH)=6.944 E(NCS )=0.000 E(NOE )=20.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16187.755 E(kin)=723.749 temperature=49.775 | | Etotal =-16911.504 grad(E)=11.259 E(BOND)=740.026 E(ANGL)=367.791 | | E(DIHE)=2247.649 E(IMPR)=103.250 E(VDW )=1413.429 E(ELEC)=-21811.315 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=22.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.398 E(kin)=6.253 temperature=0.430 | | Etotal =11.759 grad(E)=0.131 E(BOND)=6.475 E(ANGL)=6.960 | | E(DIHE)=2.709 E(IMPR)=3.174 E(VDW )=5.852 E(ELEC)=12.904 | | E(HARM)=0.000 E(CDIH)=0.953 E(NCS )=0.000 E(NOE )=1.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16150.906 E(kin)=740.062 temperature=50.897 | | Etotal =-16890.968 grad(E)=11.382 E(BOND)=744.361 E(ANGL)=371.516 | | E(DIHE)=2245.254 E(IMPR)=104.518 E(VDW )=1421.531 E(ELEC)=-21806.795 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=23.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.935 E(kin)=27.304 temperature=1.878 | | Etotal =79.131 grad(E)=0.424 E(BOND)=14.773 E(ANGL)=15.226 | | E(DIHE)=4.778 E(IMPR)=3.746 E(VDW )=42.295 E(ELEC)=87.784 | | E(HARM)=0.000 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=1.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 SELRPN: 849 atoms have been selected out of 4878 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 SELRPN: 4878 atoms have been selected out of 4878 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 SELRPN: 5 atoms have been selected out of 4878 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 SELRPN: 7 atoms have been selected out of 4878 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 SELRPN: 6 atoms have been selected out of 4878 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 95 atoms have been selected out of 4878 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 SELRPN: 102 atoms have been selected out of 4878 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4878 atoms have been selected out of 4878 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14634 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00776 -0.00263 -0.00738 ang. mom. [amu A/ps] : 52360.48054 -42346.46443 -65733.62563 kin. ener. [Kcal/mol] : 0.03546 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16529.249 E(kin)=364.477 temperature=25.067 | | Etotal =-16893.726 grad(E)=11.611 E(BOND)=739.626 E(ANGL)=360.865 | | E(DIHE)=2255.046 E(IMPR)=103.622 E(VDW )=1433.942 E(ELEC)=-21814.431 | | E(HARM)=0.000 E(CDIH)=6.944 E(NCS )=0.000 E(NOE )=20.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16936.248 E(kin)=380.074 temperature=26.139 | | Etotal =-17316.322 grad(E)=8.018 E(BOND)=651.797 E(ANGL)=283.157 | | E(DIHE)=2243.763 E(IMPR)=84.385 E(VDW )=1455.300 E(ELEC)=-22061.029 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=21.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16788.649 E(kin)=413.049 temperature=28.407 | | Etotal =-17201.698 grad(E)=8.779 E(BOND)=667.495 E(ANGL)=305.021 | | E(DIHE)=2244.738 E(IMPR)=88.074 E(VDW )=1417.368 E(ELEC)=-21950.788 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=21.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.121 E(kin)=27.667 temperature=1.903 | | Etotal =100.506 grad(E)=0.730 E(BOND)=19.217 E(ANGL)=16.588 | | E(DIHE)=2.804 E(IMPR)=4.442 E(VDW )=17.865 E(ELEC)=73.748 | | E(HARM)=0.000 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=0.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16990.366 E(kin)=364.203 temperature=25.048 | | Etotal =-17354.569 grad(E)=7.607 E(BOND)=660.777 E(ANGL)=271.756 | | E(DIHE)=2245.417 E(IMPR)=81.162 E(VDW )=1538.262 E(ELEC)=-22178.106 | | E(HARM)=0.000 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=21.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16967.712 E(kin)=369.597 temperature=25.419 | | Etotal =-17337.309 grad(E)=7.876 E(BOND)=652.845 E(ANGL)=279.176 | | E(DIHE)=2246.680 E(IMPR)=83.749 E(VDW )=1497.902 E(ELEC)=-22124.518 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=21.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.832 E(kin)=6.752 temperature=0.464 | | Etotal =14.782 grad(E)=0.220 E(BOND)=9.316 E(ANGL)=6.746 | | E(DIHE)=1.168 E(IMPR)=1.564 E(VDW )=20.968 E(ELEC)=31.478 | | E(HARM)=0.000 E(CDIH)=0.615 E(NCS )=0.000 E(NOE )=0.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16878.181 E(kin)=391.323 temperature=26.913 | | Etotal =-17269.504 grad(E)=8.327 E(BOND)=660.170 E(ANGL)=292.098 | | E(DIHE)=2245.709 E(IMPR)=85.911 E(VDW )=1457.635 E(ELEC)=-22037.653 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=21.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.321 E(kin)=29.624 temperature=2.037 | | Etotal =98.780 grad(E)=0.703 E(BOND)=16.783 E(ANGL)=18.092 | | E(DIHE)=2.357 E(IMPR)=3.971 E(VDW )=44.730 E(ELEC)=103.732 | | E(HARM)=0.000 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=0.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16972.932 E(kin)=371.835 temperature=25.573 | | Etotal =-17344.766 grad(E)=7.687 E(BOND)=657.595 E(ANGL)=283.411 | | E(DIHE)=2236.548 E(IMPR)=81.870 E(VDW )=1496.745 E(ELEC)=-22128.634 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=23.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16986.831 E(kin)=361.609 temperature=24.869 | | Etotal =-17348.441 grad(E)=7.776 E(BOND)=653.834 E(ANGL)=280.699 | | E(DIHE)=2240.350 E(IMPR)=79.848 E(VDW )=1529.465 E(ELEC)=-22158.425 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=21.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.493 E(kin)=5.960 temperature=0.410 | | Etotal =10.288 grad(E)=0.148 E(BOND)=8.131 E(ANGL)=5.441 | | E(DIHE)=2.768 E(IMPR)=1.741 E(VDW )=16.742 E(ELEC)=27.212 | | E(HARM)=0.000 E(CDIH)=0.438 E(NCS )=0.000 E(NOE )=1.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16914.397 E(kin)=381.419 temperature=26.232 | | Etotal =-17295.816 grad(E)=8.144 E(BOND)=658.058 E(ANGL)=288.299 | | E(DIHE)=2243.923 E(IMPR)=83.890 E(VDW )=1481.578 E(ELEC)=-22077.910 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=21.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.509 E(kin)=28.162 temperature=1.937 | | Etotal =89.022 grad(E)=0.636 E(BOND)=14.790 E(ANGL)=16.030 | | E(DIHE)=3.555 E(IMPR)=4.437 E(VDW )=50.733 E(ELEC)=103.256 | | E(HARM)=0.000 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=0.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16950.727 E(kin)=353.100 temperature=24.284 | | Etotal =-17303.827 grad(E)=8.295 E(BOND)=664.064 E(ANGL)=299.816 | | E(DIHE)=2242.465 E(IMPR)=82.936 E(VDW )=1484.835 E(ELEC)=-22104.826 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=22.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16965.644 E(kin)=360.614 temperature=24.801 | | Etotal =-17326.258 grad(E)=7.892 E(BOND)=653.267 E(ANGL)=285.182 | | E(DIHE)=2240.038 E(IMPR)=82.205 E(VDW )=1476.519 E(ELEC)=-22090.181 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=22.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.687 E(kin)=4.337 temperature=0.298 | | Etotal =9.779 grad(E)=0.127 E(BOND)=8.230 E(ANGL)=6.268 | | E(DIHE)=1.689 E(IMPR)=2.283 E(VDW )=7.154 E(ELEC)=12.843 | | E(HARM)=0.000 E(CDIH)=0.328 E(NCS )=0.000 E(NOE )=0.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16927.209 E(kin)=376.218 temperature=25.874 | | Etotal =-17303.427 grad(E)=8.081 E(BOND)=656.860 E(ANGL)=287.520 | | E(DIHE)=2242.952 E(IMPR)=83.469 E(VDW )=1480.313 E(ELEC)=-22080.978 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=21.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.693 E(kin)=26.090 temperature=1.794 | | Etotal =78.367 grad(E)=0.565 E(BOND)=13.613 E(ANGL)=14.296 | | E(DIHE)=3.609 E(IMPR)=4.075 E(VDW )=44.136 E(ELEC)=89.810 | | E(HARM)=0.000 E(CDIH)=0.664 E(NCS )=0.000 E(NOE )=0.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.35312 -5.73315 -23.63982 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.000000E+00 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end POWELL: number of degrees of freedom= 14634 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17303.827 grad(E)=8.295 E(BOND)=664.064 E(ANGL)=299.816 | | E(DIHE)=2242.465 E(IMPR)=82.936 E(VDW )=1484.835 E(ELEC)=-22104.826 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=22.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17311.960 grad(E)=7.975 E(BOND)=660.301 E(ANGL)=296.388 | | E(DIHE)=2242.449 E(IMPR)=81.847 E(VDW )=1484.786 E(ELEC)=-22104.574 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=22.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17370.650 grad(E)=5.523 E(BOND)=631.345 E(ANGL)=271.134 | | E(DIHE)=2242.342 E(IMPR)=75.846 E(VDW )=1484.438 E(ELEC)=-22102.306 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=22.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17410.520 grad(E)=5.629 E(BOND)=601.963 E(ANGL)=251.190 | | E(DIHE)=2242.354 E(IMPR)=81.732 E(VDW )=1484.234 E(ELEC)=-22098.334 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=22.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17419.326 grad(E)=8.333 E(BOND)=583.931 E(ANGL)=247.013 | | E(DIHE)=2242.285 E(IMPR)=95.188 E(VDW )=1482.973 E(ELEC)=-22096.893 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=22.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17437.509 grad(E)=3.811 E(BOND)=588.801 E(ANGL)=247.075 | | E(DIHE)=2242.273 E(IMPR)=72.188 E(VDW )=1483.468 E(ELEC)=-22097.545 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=22.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17457.711 grad(E)=2.654 E(BOND)=579.838 E(ANGL)=241.562 | | E(DIHE)=2241.954 E(IMPR)=69.398 E(VDW )=1482.498 E(ELEC)=-22099.061 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=22.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17471.293 grad(E)=2.998 E(BOND)=574.603 E(ANGL)=236.457 | | E(DIHE)=2241.497 E(IMPR)=70.795 E(VDW )=1481.042 E(ELEC)=-22101.685 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=22.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17468.389 grad(E)=6.754 E(BOND)=573.878 E(ANGL)=233.929 | | E(DIHE)=2240.823 E(IMPR)=84.930 E(VDW )=1478.947 E(ELEC)=-22106.759 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=22.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-17481.067 grad(E)=2.728 E(BOND)=572.837 E(ANGL)=234.341 | | E(DIHE)=2241.125 E(IMPR)=68.763 E(VDW )=1480.003 E(ELEC)=-22104.055 | | E(HARM)=0.000 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=22.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-17492.141 grad(E)=1.974 E(BOND)=570.360 E(ANGL)=232.060 | | E(DIHE)=2240.959 E(IMPR)=66.729 E(VDW )=1478.659 E(ELEC)=-22106.775 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=22.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17493.880 grad(E)=2.690 E(BOND)=570.094 E(ANGL)=231.454 | | E(DIHE)=2240.901 E(IMPR)=68.231 E(VDW )=1477.925 E(ELEC)=-22108.359 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=22.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17507.779 grad(E)=2.445 E(BOND)=567.980 E(ANGL)=227.780 | | E(DIHE)=2240.425 E(IMPR)=67.907 E(VDW )=1475.512 E(ELEC)=-22113.200 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=22.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17507.968 grad(E)=2.743 E(BOND)=568.104 E(ANGL)=227.549 | | E(DIHE)=2240.380 E(IMPR)=68.790 E(VDW )=1475.225 E(ELEC)=-22113.832 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=22.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17518.437 grad(E)=2.969 E(BOND)=568.165 E(ANGL)=225.046 | | E(DIHE)=2239.816 E(IMPR)=70.358 E(VDW )=1472.756 E(ELEC)=-22120.324 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=22.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17519.176 grad(E)=2.296 E(BOND)=567.530 E(ANGL)=225.168 | | E(DIHE)=2239.915 E(IMPR)=68.271 E(VDW )=1473.206 E(ELEC)=-22119.008 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=22.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17530.052 grad(E)=1.894 E(BOND)=567.028 E(ANGL)=222.745 | | E(DIHE)=2239.856 E(IMPR)=67.462 E(VDW )=1471.640 E(ELEC)=-22124.503 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=22.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17531.941 grad(E)=2.722 E(BOND)=568.089 E(ANGL)=222.014 | | E(DIHE)=2239.897 E(IMPR)=69.437 E(VDW )=1470.798 E(ELEC)=-22127.911 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=22.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-17542.478 grad(E)=3.381 E(BOND)=569.574 E(ANGL)=220.612 | | E(DIHE)=2239.604 E(IMPR)=71.991 E(VDW )=1469.011 E(ELEC)=-22139.039 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=22.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17542.809 grad(E)=2.850 E(BOND)=569.052 E(ANGL)=220.564 | | E(DIHE)=2239.641 E(IMPR)=70.345 E(VDW )=1469.226 E(ELEC)=-22137.394 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=22.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17554.669 grad(E)=2.076 E(BOND)=569.989 E(ANGL)=220.395 | | E(DIHE)=2239.222 E(IMPR)=69.364 E(VDW )=1468.254 E(ELEC)=-22147.701 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=22.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-17554.768 grad(E)=2.265 E(BOND)=570.348 E(ANGL)=220.542 | | E(DIHE)=2239.196 E(IMPR)=69.861 E(VDW )=1468.193 E(ELEC)=-22148.724 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=22.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17564.479 grad(E)=1.742 E(BOND)=570.557 E(ANGL)=219.271 | | E(DIHE)=2238.950 E(IMPR)=68.632 E(VDW )=1467.665 E(ELEC)=-22155.352 | | E(HARM)=0.000 E(CDIH)=3.687 E(NCS )=0.000 E(NOE )=22.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17565.346 grad(E)=2.266 E(BOND)=571.603 E(ANGL)=219.198 | | E(DIHE)=2238.871 E(IMPR)=69.609 E(VDW )=1467.555 E(ELEC)=-22157.995 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=22.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17564.495 grad(E)=4.279 E(BOND)=575.295 E(ANGL)=219.081 | | E(DIHE)=2238.337 E(IMPR)=75.594 E(VDW )=1467.111 E(ELEC)=-22165.757 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=22.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17570.431 grad(E)=1.687 E(BOND)=572.535 E(ANGL)=218.617 | | E(DIHE)=2238.588 E(IMPR)=68.513 E(VDW )=1467.245 E(ELEC)=-22161.740 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=22.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-17574.979 grad(E)=1.228 E(BOND)=571.837 E(ANGL)=217.991 | | E(DIHE)=2238.295 E(IMPR)=67.368 E(VDW )=1467.007 E(ELEC)=-22163.245 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=22.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-17577.719 grad(E)=1.711 E(BOND)=572.121 E(ANGL)=217.861 | | E(DIHE)=2237.869 E(IMPR)=67.552 E(VDW )=1466.756 E(ELEC)=-22165.613 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=22.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17585.580 grad(E)=1.864 E(BOND)=570.581 E(ANGL)=217.727 | | E(DIHE)=2237.154 E(IMPR)=67.092 E(VDW )=1466.758 E(ELEC)=-22170.574 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=21.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17585.629 grad(E)=2.017 E(BOND)=570.595 E(ANGL)=217.834 | | E(DIHE)=2237.099 E(IMPR)=67.381 E(VDW )=1466.779 E(ELEC)=-22170.996 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=21.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17591.245 grad(E)=2.272 E(BOND)=569.629 E(ANGL)=218.030 | | E(DIHE)=2236.721 E(IMPR)=68.342 E(VDW )=1467.217 E(ELEC)=-22176.850 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=21.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17591.761 grad(E)=1.702 E(BOND)=569.448 E(ANGL)=217.763 | | E(DIHE)=2236.799 E(IMPR)=67.040 E(VDW )=1467.069 E(ELEC)=-22175.539 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=21.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17596.668 grad(E)=1.341 E(BOND)=568.434 E(ANGL)=217.410 | | E(DIHE)=2236.633 E(IMPR)=66.438 E(VDW )=1467.274 E(ELEC)=-22178.519 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=21.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17596.750 grad(E)=1.517 E(BOND)=568.469 E(ANGL)=217.445 | | E(DIHE)=2236.613 E(IMPR)=66.694 E(VDW )=1467.320 E(ELEC)=-22178.957 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=21.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17599.776 grad(E)=2.026 E(BOND)=567.862 E(ANGL)=217.076 | | E(DIHE)=2236.609 E(IMPR)=66.866 E(VDW )=1467.483 E(ELEC)=-22181.304 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=21.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-17599.959 grad(E)=1.610 E(BOND)=567.855 E(ANGL)=217.062 | | E(DIHE)=2236.607 E(IMPR)=66.296 E(VDW )=1467.439 E(ELEC)=-22180.853 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=21.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17604.015 grad(E)=1.234 E(BOND)=567.382 E(ANGL)=216.654 | | E(DIHE)=2236.621 E(IMPR)=65.528 E(VDW )=1467.563 E(ELEC)=-22183.334 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=21.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-17604.318 grad(E)=1.573 E(BOND)=567.437 E(ANGL)=216.662 | | E(DIHE)=2236.635 E(IMPR)=65.976 E(VDW )=1467.636 E(ELEC)=-22184.218 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=21.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17609.857 grad(E)=1.262 E(BOND)=567.774 E(ANGL)=216.307 | | E(DIHE)=2236.460 E(IMPR)=65.031 E(VDW )=1468.208 E(ELEC)=-22189.113 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=21.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17610.535 grad(E)=1.717 E(BOND)=568.522 E(ANGL)=216.544 | | E(DIHE)=2236.389 E(IMPR)=65.494 E(VDW )=1468.569 E(ELEC)=-22191.511 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=21.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17612.261 grad(E)=3.024 E(BOND)=571.007 E(ANGL)=216.977 | | E(DIHE)=2236.296 E(IMPR)=67.914 E(VDW )=1470.124 E(ELEC)=-22200.070 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=21.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17614.145 grad(E)=1.601 E(BOND)=569.620 E(ANGL)=216.562 | | E(DIHE)=2236.324 E(IMPR)=64.964 E(VDW )=1469.411 E(ELEC)=-22196.494 | | E(HARM)=0.000 E(CDIH)=3.827 E(NCS )=0.000 E(NOE )=21.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17618.679 grad(E)=1.054 E(BOND)=570.177 E(ANGL)=216.041 | | E(DIHE)=2236.226 E(IMPR)=64.158 E(VDW )=1470.245 E(ELEC)=-22201.031 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=21.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-17619.804 grad(E)=1.398 E(BOND)=571.478 E(ANGL)=216.138 | | E(DIHE)=2236.170 E(IMPR)=64.503 E(VDW )=1471.013 E(ELEC)=-22204.657 | | E(HARM)=0.000 E(CDIH)=3.868 E(NCS )=0.000 E(NOE )=21.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-17623.291 grad(E)=1.875 E(BOND)=571.749 E(ANGL)=215.023 | | E(DIHE)=2236.129 E(IMPR)=65.274 E(VDW )=1472.278 E(ELEC)=-22209.268 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=21.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17623.422 grad(E)=1.559 E(BOND)=571.561 E(ANGL)=215.117 | | E(DIHE)=2236.130 E(IMPR)=64.722 E(VDW )=1472.057 E(ELEC)=-22208.534 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=21.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17626.848 grad(E)=1.391 E(BOND)=571.717 E(ANGL)=214.379 | | E(DIHE)=2235.877 E(IMPR)=64.241 E(VDW )=1473.356 E(ELEC)=-22211.917 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=21.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17626.858 grad(E)=1.318 E(BOND)=571.664 E(ANGL)=214.389 | | E(DIHE)=2235.889 E(IMPR)=64.162 E(VDW )=1473.285 E(ELEC)=-22211.747 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=21.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17629.533 grad(E)=1.206 E(BOND)=571.845 E(ANGL)=213.980 | | E(DIHE)=2235.816 E(IMPR)=63.882 E(VDW )=1474.325 E(ELEC)=-22214.893 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=21.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17629.556 grad(E)=1.321 E(BOND)=571.912 E(ANGL)=213.968 | | E(DIHE)=2235.811 E(IMPR)=64.015 E(VDW )=1474.436 E(ELEC)=-22215.210 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=21.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17632.020 grad(E)=1.309 E(BOND)=572.381 E(ANGL)=213.790 | | E(DIHE)=2236.104 E(IMPR)=63.832 E(VDW )=1475.715 E(ELEC)=-22219.417 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=21.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17632.038 grad(E)=1.200 E(BOND)=572.299 E(ANGL)=213.772 | | E(DIHE)=2236.079 E(IMPR)=63.714 E(VDW )=1475.608 E(ELEC)=-22219.081 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=21.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17634.815 grad(E)=0.898 E(BOND)=571.857 E(ANGL)=213.594 | | E(DIHE)=2236.217 E(IMPR)=63.029 E(VDW )=1476.779 E(ELEC)=-22221.878 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=21.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-17635.203 grad(E)=1.223 E(BOND)=571.875 E(ANGL)=213.689 | | E(DIHE)=2236.312 E(IMPR)=63.253 E(VDW )=1477.442 E(ELEC)=-22223.381 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=21.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-17638.497 grad(E)=1.232 E(BOND)=570.258 E(ANGL)=213.454 | | E(DIHE)=2236.210 E(IMPR)=63.395 E(VDW )=1479.376 E(ELEC)=-22226.732 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=21.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17638.503 grad(E)=1.283 E(BOND)=570.228 E(ANGL)=213.468 | | E(DIHE)=2236.207 E(IMPR)=63.465 E(VDW )=1479.463 E(ELEC)=-22226.874 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=21.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17640.437 grad(E)=1.609 E(BOND)=568.186 E(ANGL)=212.902 | | E(DIHE)=2236.174 E(IMPR)=64.578 E(VDW )=1481.778 E(ELEC)=-22229.559 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=21.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17640.837 grad(E)=1.072 E(BOND)=568.575 E(ANGL)=212.919 | | E(DIHE)=2236.177 E(IMPR)=63.680 E(VDW )=1481.077 E(ELEC)=-22228.777 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=21.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17642.994 grad(E)=0.778 E(BOND)=567.946 E(ANGL)=212.774 | | E(DIHE)=2236.086 E(IMPR)=63.558 E(VDW )=1482.314 E(ELEC)=-22231.198 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=21.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-17643.281 grad(E)=1.039 E(BOND)=567.872 E(ANGL)=212.865 | | E(DIHE)=2236.046 E(IMPR)=63.865 E(VDW )=1482.980 E(ELEC)=-22232.456 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=21.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17644.421 grad(E)=1.800 E(BOND)=568.707 E(ANGL)=213.215 | | E(DIHE)=2235.707 E(IMPR)=65.005 E(VDW )=1484.922 E(ELEC)=-22237.492 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=21.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-17644.814 grad(E)=1.144 E(BOND)=568.315 E(ANGL)=213.014 | | E(DIHE)=2235.818 E(IMPR)=64.063 E(VDW )=1484.256 E(ELEC)=-22235.801 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=21.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17646.888 grad(E)=0.784 E(BOND)=569.111 E(ANGL)=213.015 | | E(DIHE)=2235.679 E(IMPR)=63.709 E(VDW )=1485.581 E(ELEC)=-22239.422 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=21.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17647.183 grad(E)=1.040 E(BOND)=569.769 E(ANGL)=213.167 | | E(DIHE)=2235.612 E(IMPR)=63.934 E(VDW )=1486.328 E(ELEC)=-22241.396 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=21.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17649.388 grad(E)=1.104 E(BOND)=570.518 E(ANGL)=212.675 | | E(DIHE)=2235.543 E(IMPR)=63.948 E(VDW )=1488.088 E(ELEC)=-22245.478 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=21.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17649.426 grad(E)=1.259 E(BOND)=570.691 E(ANGL)=212.645 | | E(DIHE)=2235.536 E(IMPR)=64.122 E(VDW )=1488.359 E(ELEC)=-22246.087 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=21.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17651.265 grad(E)=1.202 E(BOND)=571.646 E(ANGL)=212.035 | | E(DIHE)=2235.409 E(IMPR)=64.361 E(VDW )=1490.439 E(ELEC)=-22250.474 | | E(HARM)=0.000 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=21.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17651.327 grad(E)=1.001 E(BOND)=571.434 E(ANGL)=212.084 | | E(DIHE)=2235.426 E(IMPR)=64.106 E(VDW )=1490.113 E(ELEC)=-22249.806 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=21.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17653.062 grad(E)=0.676 E(BOND)=571.556 E(ANGL)=211.568 | | E(DIHE)=2235.377 E(IMPR)=63.861 E(VDW )=1491.261 E(ELEC)=-22252.068 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=21.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-17653.475 grad(E)=0.916 E(BOND)=571.927 E(ANGL)=211.340 | | E(DIHE)=2235.354 E(IMPR)=64.104 E(VDW )=1492.183 E(ELEC)=-22253.828 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=21.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-17655.401 grad(E)=0.950 E(BOND)=572.499 E(ANGL)=211.274 | | E(DIHE)=2235.310 E(IMPR)=64.134 E(VDW )=1494.020 E(ELEC)=-22258.087 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=21.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17655.411 grad(E)=1.023 E(BOND)=572.581 E(ANGL)=211.291 | | E(DIHE)=2235.308 E(IMPR)=64.214 E(VDW )=1494.171 E(ELEC)=-22258.427 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=21.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17656.941 grad(E)=1.157 E(BOND)=573.169 E(ANGL)=211.844 | | E(DIHE)=2235.243 E(IMPR)=64.140 E(VDW )=1496.271 E(ELEC)=-22263.023 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=21.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17657.012 grad(E)=0.940 E(BOND)=573.003 E(ANGL)=211.704 | | E(DIHE)=2235.252 E(IMPR)=63.938 E(VDW )=1495.898 E(ELEC)=-22262.227 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=21.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17658.589 grad(E)=0.853 E(BOND)=572.569 E(ANGL)=211.968 | | E(DIHE)=2235.090 E(IMPR)=63.675 E(VDW )=1497.384 E(ELEC)=-22264.718 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=21.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17658.633 grad(E)=1.004 E(BOND)=572.547 E(ANGL)=212.059 | | E(DIHE)=2235.061 E(IMPR)=63.775 E(VDW )=1497.682 E(ELEC)=-22265.205 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=21.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17659.700 grad(E)=1.240 E(BOND)=571.774 E(ANGL)=212.269 | | E(DIHE)=2234.895 E(IMPR)=63.888 E(VDW )=1499.489 E(ELEC)=-22267.553 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=21.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-17659.841 grad(E)=0.889 E(BOND)=571.904 E(ANGL)=212.172 | | E(DIHE)=2234.934 E(IMPR)=63.569 E(VDW )=1499.021 E(ELEC)=-22266.957 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=21.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17661.251 grad(E)=0.600 E(BOND)=571.189 E(ANGL)=212.019 | | E(DIHE)=2234.888 E(IMPR)=63.188 E(VDW )=1500.122 E(ELEC)=-22268.218 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=21.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =-17661.694 grad(E)=0.808 E(BOND)=570.777 E(ANGL)=212.053 | | E(DIHE)=2234.853 E(IMPR)=63.225 E(VDW )=1501.203 E(ELEC)=-22269.419 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=21.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-17663.144 grad(E)=0.973 E(BOND)=570.891 E(ANGL)=212.080 | | E(DIHE)=2234.670 E(IMPR)=63.490 E(VDW )=1503.159 E(ELEC)=-22272.977 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=21.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17663.147 grad(E)=0.926 E(BOND)=570.868 E(ANGL)=212.066 | | E(DIHE)=2234.678 E(IMPR)=63.439 E(VDW )=1503.064 E(ELEC)=-22272.808 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=21.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17664.140 grad(E)=1.101 E(BOND)=571.446 E(ANGL)=212.003 | | E(DIHE)=2234.562 E(IMPR)=63.926 E(VDW )=1505.063 E(ELEC)=-22276.654 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=21.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17664.251 grad(E)=0.804 E(BOND)=571.245 E(ANGL)=211.972 | | E(DIHE)=2234.588 E(IMPR)=63.579 E(VDW )=1504.575 E(ELEC)=-22275.729 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=21.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17665.430 grad(E)=0.575 E(BOND)=571.419 E(ANGL)=211.923 | | E(DIHE)=2234.614 E(IMPR)=63.313 E(VDW )=1505.810 E(ELEC)=-22278.054 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=21.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17665.705 grad(E)=0.804 E(BOND)=571.735 E(ANGL)=212.002 | | E(DIHE)=2234.640 E(IMPR)=63.407 E(VDW )=1506.779 E(ELEC)=-22279.840 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=21.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17666.817 grad(E)=1.117 E(BOND)=572.202 E(ANGL)=211.780 | | E(DIHE)=2234.657 E(IMPR)=63.406 E(VDW )=1509.160 E(ELEC)=-22283.557 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=21.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-17666.883 grad(E)=0.892 E(BOND)=572.056 E(ANGL)=211.784 | | E(DIHE)=2234.652 E(IMPR)=63.235 E(VDW )=1508.700 E(ELEC)=-22282.850 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=21.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17668.084 grad(E)=0.818 E(BOND)=572.408 E(ANGL)=211.476 | | E(DIHE)=2234.589 E(IMPR)=63.086 E(VDW )=1510.713 E(ELEC)=-22285.783 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=21.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17668.084 grad(E)=0.835 E(BOND)=572.421 E(ANGL)=211.473 | | E(DIHE)=2234.588 E(IMPR)=63.098 E(VDW )=1510.756 E(ELEC)=-22285.844 | | E(HARM)=0.000 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=21.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17669.292 grad(E)=0.754 E(BOND)=573.078 E(ANGL)=211.318 | | E(DIHE)=2234.545 E(IMPR)=63.008 E(VDW )=1512.538 E(ELEC)=-22289.107 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=21.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17669.323 grad(E)=0.882 E(BOND)=573.246 E(ANGL)=211.317 | | E(DIHE)=2234.538 E(IMPR)=63.107 E(VDW )=1512.880 E(ELEC)=-22289.724 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=21.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17670.172 grad(E)=1.021 E(BOND)=574.349 E(ANGL)=211.522 | | E(DIHE)=2234.619 E(IMPR)=63.248 E(VDW )=1514.947 E(ELEC)=-22294.138 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=21.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-17670.265 grad(E)=0.750 E(BOND)=574.033 E(ANGL)=211.434 | | E(DIHE)=2234.598 E(IMPR)=63.020 E(VDW )=1514.447 E(ELEC)=-22293.084 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=21.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17671.276 grad(E)=0.506 E(BOND)=574.244 E(ANGL)=211.404 | | E(DIHE)=2234.673 E(IMPR)=62.784 E(VDW )=1515.592 E(ELEC)=-22295.266 | | E(HARM)=0.000 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=21.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-17671.545 grad(E)=0.690 E(BOND)=574.607 E(ANGL)=211.495 | | E(DIHE)=2234.741 E(IMPR)=62.833 E(VDW )=1516.578 E(ELEC)=-22297.110 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=21.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-17672.704 grad(E)=0.750 E(BOND)=574.421 E(ANGL)=211.048 | | E(DIHE)=2234.777 E(IMPR)=63.080 E(VDW )=1518.371 E(ELEC)=-22299.551 | | E(HARM)=0.000 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=21.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17672.714 grad(E)=0.821 E(BOND)=574.430 E(ANGL)=211.022 | | E(DIHE)=2234.782 E(IMPR)=63.158 E(VDW )=1518.552 E(ELEC)=-22299.792 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=21.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17673.772 grad(E)=0.865 E(BOND)=573.989 E(ANGL)=210.529 | | E(DIHE)=2234.915 E(IMPR)=63.109 E(VDW )=1520.622 E(ELEC)=-22301.916 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=21.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17673.781 grad(E)=0.786 E(BOND)=574.007 E(ANGL)=210.557 | | E(DIHE)=2234.903 E(IMPR)=63.051 E(VDW )=1520.440 E(ELEC)=-22301.733 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=21.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17674.908 grad(E)=0.694 E(BOND)=573.708 E(ANGL)=210.268 | | E(DIHE)=2235.105 E(IMPR)=62.933 E(VDW )=1522.207 E(ELEC)=-22304.108 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=21.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17674.938 grad(E)=0.813 E(BOND)=573.693 E(ANGL)=210.240 | | E(DIHE)=2235.146 E(IMPR)=63.016 E(VDW )=1522.554 E(ELEC)=-22304.565 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=21.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17675.723 grad(E)=1.068 E(BOND)=573.743 E(ANGL)=210.346 | | E(DIHE)=2235.292 E(IMPR)=63.259 E(VDW )=1524.664 E(ELEC)=-22308.073 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=21.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17675.813 grad(E)=0.785 E(BOND)=573.681 E(ANGL)=210.283 | | E(DIHE)=2235.255 E(IMPR)=63.017 E(VDW )=1524.146 E(ELEC)=-22307.222 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=21.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17676.791 grad(E)=0.550 E(BOND)=573.543 E(ANGL)=210.359 | | E(DIHE)=2235.299 E(IMPR)=62.845 E(VDW )=1525.679 E(ELEC)=-22309.566 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=21.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17676.826 grad(E)=0.653 E(BOND)=573.555 E(ANGL)=210.406 | | E(DIHE)=2235.311 E(IMPR)=62.914 E(VDW )=1526.034 E(ELEC)=-22310.101 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=21.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17677.747 grad(E)=0.520 E(BOND)=573.171 E(ANGL)=210.282 | | E(DIHE)=2235.352 E(IMPR)=62.850 E(VDW )=1527.329 E(ELEC)=-22311.766 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=21.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17677.861 grad(E)=0.704 E(BOND)=573.086 E(ANGL)=210.288 | | E(DIHE)=2235.376 E(IMPR)=62.970 E(VDW )=1527.979 E(ELEC)=-22312.589 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=21.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-17678.373 grad(E)=1.172 E(BOND)=572.679 E(ANGL)=209.979 | | E(DIHE)=2235.414 E(IMPR)=63.655 E(VDW )=1529.831 E(ELEC)=-22315.020 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=21.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-17678.549 grad(E)=0.741 E(BOND)=572.768 E(ANGL)=210.047 | | E(DIHE)=2235.399 E(IMPR)=63.170 E(VDW )=1529.204 E(ELEC)=-22314.205 | | E(HARM)=0.000 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=21.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17679.519 grad(E)=0.479 E(BOND)=572.711 E(ANGL)=209.895 | | E(DIHE)=2235.491 E(IMPR)=63.018 E(VDW )=1530.377 E(ELEC)=-22316.159 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=21.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17679.714 grad(E)=0.626 E(BOND)=572.831 E(ANGL)=209.895 | | E(DIHE)=2235.561 E(IMPR)=63.092 E(VDW )=1531.203 E(ELEC)=-22317.511 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=21.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-17680.716 grad(E)=0.630 E(BOND)=573.611 E(ANGL)=210.165 | | E(DIHE)=2235.504 E(IMPR)=63.177 E(VDW )=1532.584 E(ELEC)=-22320.935 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=21.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17680.760 grad(E)=0.776 E(BOND)=573.875 E(ANGL)=210.276 | | E(DIHE)=2235.492 E(IMPR)=63.300 E(VDW )=1532.948 E(ELEC)=-22321.823 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=21.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17681.467 grad(E)=0.990 E(BOND)=574.914 E(ANGL)=210.563 | | E(DIHE)=2235.461 E(IMPR)=63.430 E(VDW )=1534.711 E(ELEC)=-22325.712 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=21.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-17681.550 grad(E)=0.722 E(BOND)=574.615 E(ANGL)=210.459 | | E(DIHE)=2235.467 E(IMPR)=63.231 E(VDW )=1534.275 E(ELEC)=-22324.762 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=21.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17682.404 grad(E)=0.592 E(BOND)=574.797 E(ANGL)=210.355 | | E(DIHE)=2235.408 E(IMPR)=63.129 E(VDW )=1535.420 E(ELEC)=-22326.726 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=21.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17682.465 grad(E)=0.757 E(BOND)=574.911 E(ANGL)=210.354 | | E(DIHE)=2235.389 E(IMPR)=63.233 E(VDW )=1535.823 E(ELEC)=-22327.406 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=21.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17683.270 grad(E)=0.787 E(BOND)=574.927 E(ANGL)=210.237 | | E(DIHE)=2235.284 E(IMPR)=63.208 E(VDW )=1537.311 E(ELEC)=-22329.557 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=21.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17683.281 grad(E)=0.698 E(BOND)=574.905 E(ANGL)=210.235 | | E(DIHE)=2235.295 E(IMPR)=63.152 E(VDW )=1537.150 E(ELEC)=-22329.328 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=21.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17684.167 grad(E)=0.516 E(BOND)=574.616 E(ANGL)=210.034 | | E(DIHE)=2235.357 E(IMPR)=63.032 E(VDW )=1538.220 E(ELEC)=-22330.729 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=21.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17684.230 grad(E)=0.653 E(BOND)=574.578 E(ANGL)=210.002 | | E(DIHE)=2235.381 E(IMPR)=63.124 E(VDW )=1538.598 E(ELEC)=-22331.215 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=21.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17685.202 grad(E)=0.585 E(BOND)=574.572 E(ANGL)=210.285 | | E(DIHE)=2235.470 E(IMPR)=62.991 E(VDW )=1539.773 E(ELEC)=-22333.513 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=21.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17685.237 grad(E)=0.701 E(BOND)=574.622 E(ANGL)=210.386 | | E(DIHE)=2235.492 E(IMPR)=63.048 E(VDW )=1540.044 E(ELEC)=-22334.032 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=21.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17685.871 grad(E)=0.978 E(BOND)=574.708 E(ANGL)=210.892 | | E(DIHE)=2235.538 E(IMPR)=62.924 E(VDW )=1541.599 E(ELEC)=-22336.706 | | E(HARM)=0.000 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=21.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-17685.971 grad(E)=0.689 E(BOND)=574.639 E(ANGL)=210.723 | | E(DIHE)=2235.524 E(IMPR)=62.775 E(VDW )=1541.175 E(ELEC)=-22335.987 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=21.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17686.838 grad(E)=0.535 E(BOND)=574.489 E(ANGL)=210.683 | | E(DIHE)=2235.590 E(IMPR)=62.470 E(VDW )=1542.324 E(ELEC)=-22337.591 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=21.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-17686.885 grad(E)=0.662 E(BOND)=574.503 E(ANGL)=210.707 | | E(DIHE)=2235.610 E(IMPR)=62.482 E(VDW )=1542.667 E(ELEC)=-22338.060 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=21.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17687.435 grad(E)=0.945 E(BOND)=574.249 E(ANGL)=210.320 | | E(DIHE)=2235.747 E(IMPR)=62.716 E(VDW )=1544.051 E(ELEC)=-22339.645 | | E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=21.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-17687.510 grad(E)=0.681 E(BOND)=574.278 E(ANGL)=210.394 | | E(DIHE)=2235.711 E(IMPR)=62.507 E(VDW )=1543.691 E(ELEC)=-22339.239 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=21.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17688.250 grad(E)=0.492 E(BOND)=574.025 E(ANGL)=210.050 | | E(DIHE)=2235.762 E(IMPR)=62.473 E(VDW )=1544.740 E(ELEC)=-22340.333 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=21.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17688.276 grad(E)=0.583 E(BOND)=574.007 E(ANGL)=209.998 | | E(DIHE)=2235.774 E(IMPR)=62.535 E(VDW )=1544.977 E(ELEC)=-22340.576 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=21.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17688.941 grad(E)=0.580 E(BOND)=574.197 E(ANGL)=210.022 | | E(DIHE)=2235.767 E(IMPR)=62.567 E(VDW )=1545.845 E(ELEC)=-22342.265 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=21.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17688.968 grad(E)=0.706 E(BOND)=574.272 E(ANGL)=210.047 | | E(DIHE)=2235.767 E(IMPR)=62.656 E(VDW )=1546.058 E(ELEC)=-22342.674 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=21.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17689.633 grad(E)=0.630 E(BOND)=574.864 E(ANGL)=210.138 | | E(DIHE)=2235.756 E(IMPR)=62.726 E(VDW )=1547.107 E(ELEC)=-22345.067 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=21.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17689.634 grad(E)=0.606 E(BOND)=574.837 E(ANGL)=210.131 | | E(DIHE)=2235.756 E(IMPR)=62.708 E(VDW )=1547.068 E(ELEC)=-22344.979 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=21.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17690.341 grad(E)=0.432 E(BOND)=575.161 E(ANGL)=209.940 | | E(DIHE)=2235.734 E(IMPR)=62.682 E(VDW )=1547.825 E(ELEC)=-22346.483 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=21.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17690.512 grad(E)=0.607 E(BOND)=575.526 E(ANGL)=209.861 | | E(DIHE)=2235.719 E(IMPR)=62.847 E(VDW )=1548.431 E(ELEC)=-22347.663 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=21.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17691.362 grad(E)=0.651 E(BOND)=575.918 E(ANGL)=209.426 | | E(DIHE)=2235.864 E(IMPR)=62.808 E(VDW )=1549.667 E(ELEC)=-22349.756 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=21.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17691.363 grad(E)=0.631 E(BOND)=575.900 E(ANGL)=209.434 | | E(DIHE)=2235.860 E(IMPR)=62.797 E(VDW )=1549.630 E(ELEC)=-22349.694 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=21.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17691.916 grad(E)=0.952 E(BOND)=575.929 E(ANGL)=209.071 | | E(DIHE)=2236.047 E(IMPR)=62.925 E(VDW )=1550.713 E(ELEC)=-22351.344 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=20.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-17691.993 grad(E)=0.686 E(BOND)=575.877 E(ANGL)=209.139 | | E(DIHE)=2235.998 E(IMPR)=62.750 E(VDW )=1550.429 E(ELEC)=-22350.919 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=20.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17692.682 grad(E)=0.554 E(BOND)=575.902 E(ANGL)=209.063 | | E(DIHE)=2236.090 E(IMPR)=62.664 E(VDW )=1551.166 E(ELEC)=-22352.362 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=20.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17692.688 grad(E)=0.605 E(BOND)=575.920 E(ANGL)=209.065 | | E(DIHE)=2236.100 E(IMPR)=62.692 E(VDW )=1551.242 E(ELEC)=-22352.507 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=21.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17693.218 grad(E)=0.617 E(BOND)=575.927 E(ANGL)=209.216 | | E(DIHE)=2236.181 E(IMPR)=62.758 E(VDW )=1551.808 E(ELEC)=-22353.933 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=21.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17693.218 grad(E)=0.607 E(BOND)=575.925 E(ANGL)=209.212 | | E(DIHE)=2236.180 E(IMPR)=62.751 E(VDW )=1551.799 E(ELEC)=-22353.911 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=21.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17693.901 grad(E)=0.411 E(BOND)=575.667 E(ANGL)=209.210 | | E(DIHE)=2236.320 E(IMPR)=62.661 E(VDW )=1552.317 E(ELEC)=-22354.896 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=21.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17693.963 grad(E)=0.526 E(BOND)=575.631 E(ANGL)=209.254 | | E(DIHE)=2236.379 E(IMPR)=62.715 E(VDW )=1552.531 E(ELEC)=-22355.290 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=21.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17694.649 grad(E)=0.485 E(BOND)=575.143 E(ANGL)=209.164 | | E(DIHE)=2236.533 E(IMPR)=62.609 E(VDW )=1552.952 E(ELEC)=-22355.878 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=21.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17694.696 grad(E)=0.623 E(BOND)=575.033 E(ANGL)=209.171 | | E(DIHE)=2236.586 E(IMPR)=62.656 E(VDW )=1553.100 E(ELEC)=-22356.075 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=21.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17695.157 grad(E)=0.812 E(BOND)=574.516 E(ANGL)=209.142 | | E(DIHE)=2236.663 E(IMPR)=62.702 E(VDW )=1553.644 E(ELEC)=-22356.688 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=21.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-17695.231 grad(E)=0.566 E(BOND)=574.620 E(ANGL)=209.126 | | E(DIHE)=2236.641 E(IMPR)=62.558 E(VDW )=1553.494 E(ELEC)=-22356.524 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=21.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17695.813 grad(E)=0.429 E(BOND)=574.426 E(ANGL)=209.133 | | E(DIHE)=2236.678 E(IMPR)=62.561 E(VDW )=1553.773 E(ELEC)=-22357.241 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=21.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17695.886 grad(E)=0.576 E(BOND)=574.392 E(ANGL)=209.176 | | E(DIHE)=2236.698 E(IMPR)=62.668 E(VDW )=1553.917 E(ELEC)=-22357.598 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=21.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17696.213 grad(E)=0.884 E(BOND)=574.556 E(ANGL)=209.515 | | E(DIHE)=2236.797 E(IMPR)=62.932 E(VDW )=1554.264 E(ELEC)=-22359.139 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=21.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-17696.323 grad(E)=0.559 E(BOND)=574.461 E(ANGL)=209.376 | | E(DIHE)=2236.763 E(IMPR)=62.698 E(VDW )=1554.146 E(ELEC)=-22358.626 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=21.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17696.849 grad(E)=0.426 E(BOND)=574.508 E(ANGL)=209.428 | | E(DIHE)=2236.870 E(IMPR)=62.608 E(VDW )=1554.325 E(ELEC)=-22359.449 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=21.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17696.884 grad(E)=0.539 E(BOND)=574.560 E(ANGL)=209.468 | | E(DIHE)=2236.907 E(IMPR)=62.654 E(VDW )=1554.387 E(ELEC)=-22359.723 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=21.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17697.437 grad(E)=0.538 E(BOND)=574.699 E(ANGL)=209.258 | | E(DIHE)=2236.996 E(IMPR)=62.760 E(VDW )=1554.455 E(ELEC)=-22360.471 | | E(HARM)=0.000 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=21.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17697.440 grad(E)=0.583 E(BOND)=574.721 E(ANGL)=209.247 | | E(DIHE)=2237.004 E(IMPR)=62.794 E(VDW )=1554.462 E(ELEC)=-22360.536 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=21.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17697.888 grad(E)=0.670 E(BOND)=574.968 E(ANGL)=208.922 | | E(DIHE)=2237.022 E(IMPR)=63.096 E(VDW )=1554.470 E(ELEC)=-22361.228 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=21.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17697.906 grad(E)=0.554 E(BOND)=574.911 E(ANGL)=208.964 | | E(DIHE)=2237.018 E(IMPR)=62.987 E(VDW )=1554.468 E(ELEC)=-22361.117 | | E(HARM)=0.000 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=21.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17698.463 grad(E)=0.369 E(BOND)=575.175 E(ANGL)=208.762 | | E(DIHE)=2237.090 E(IMPR)=62.880 E(VDW )=1554.466 E(ELEC)=-22361.696 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=21.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17698.529 grad(E)=0.475 E(BOND)=575.364 E(ANGL)=208.702 | | E(DIHE)=2237.127 E(IMPR)=62.919 E(VDW )=1554.470 E(ELEC)=-22361.973 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=21.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17699.040 grad(E)=0.501 E(BOND)=575.775 E(ANGL)=208.710 | | E(DIHE)=2237.094 E(IMPR)=62.887 E(VDW )=1554.485 E(ELEC)=-22362.886 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=21.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17699.048 grad(E)=0.569 E(BOND)=575.852 E(ANGL)=208.723 | | E(DIHE)=2237.090 E(IMPR)=62.916 E(VDW )=1554.489 E(ELEC)=-22363.018 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=21.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17699.478 grad(E)=0.620 E(BOND)=576.174 E(ANGL)=208.810 | | E(DIHE)=2237.030 E(IMPR)=62.909 E(VDW )=1554.518 E(ELEC)=-22363.842 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=21.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17699.491 grad(E)=0.522 E(BOND)=576.111 E(ANGL)=208.786 | | E(DIHE)=2237.038 E(IMPR)=62.861 E(VDW )=1554.513 E(ELEC)=-22363.721 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=21.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17699.955 grad(E)=0.463 E(BOND)=575.961 E(ANGL)=208.764 | | E(DIHE)=2237.061 E(IMPR)=62.806 E(VDW )=1554.507 E(ELEC)=-22363.952 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=21.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17699.988 grad(E)=0.595 E(BOND)=575.939 E(ANGL)=208.775 | | E(DIHE)=2237.070 E(IMPR)=62.860 E(VDW )=1554.507 E(ELEC)=-22364.031 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=21.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17700.439 grad(E)=0.539 E(BOND)=575.590 E(ANGL)=208.798 | | E(DIHE)=2237.145 E(IMPR)=62.733 E(VDW )=1554.504 E(ELEC)=-22364.053 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=21.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17700.443 grad(E)=0.492 E(BOND)=575.611 E(ANGL)=208.790 | | E(DIHE)=2237.138 E(IMPR)=62.717 E(VDW )=1554.504 E(ELEC)=-22364.051 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=21.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17700.898 grad(E)=0.341 E(BOND)=575.226 E(ANGL)=208.690 | | E(DIHE)=2237.148 E(IMPR)=62.636 E(VDW )=1554.541 E(ELEC)=-22363.971 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=20.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17701.008 grad(E)=0.469 E(BOND)=574.999 E(ANGL)=208.656 | | E(DIHE)=2237.158 E(IMPR)=62.685 E(VDW )=1554.575 E(ELEC)=-22363.905 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=20.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17701.437 grad(E)=0.557 E(BOND)=574.875 E(ANGL)=208.652 | | E(DIHE)=2237.105 E(IMPR)=62.816 E(VDW )=1554.621 E(ELEC)=-22364.357 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=20.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17701.445 grad(E)=0.487 E(BOND)=574.875 E(ANGL)=208.642 | | E(DIHE)=2237.111 E(IMPR)=62.767 E(VDW )=1554.614 E(ELEC)=-22364.302 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=20.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17701.829 grad(E)=0.582 E(BOND)=574.844 E(ANGL)=208.541 | | E(DIHE)=2237.152 E(IMPR)=62.848 E(VDW )=1554.685 E(ELEC)=-22364.750 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=20.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17701.835 grad(E)=0.514 E(BOND)=574.837 E(ANGL)=208.545 | | E(DIHE)=2237.147 E(IMPR)=62.809 E(VDW )=1554.676 E(ELEC)=-22364.701 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=20.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17702.277 grad(E)=0.410 E(BOND)=574.859 E(ANGL)=208.364 | | E(DIHE)=2237.246 E(IMPR)=62.791 E(VDW )=1554.729 E(ELEC)=-22365.091 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=20.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17702.285 grad(E)=0.466 E(BOND)=574.879 E(ANGL)=208.346 | | E(DIHE)=2237.262 E(IMPR)=62.820 E(VDW )=1554.738 E(ELEC)=-22365.152 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=20.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17702.623 grad(E)=0.545 E(BOND)=574.900 E(ANGL)=208.146 | | E(DIHE)=2237.371 E(IMPR)=62.849 E(VDW )=1554.752 E(ELEC)=-22365.436 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=20.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17702.624 grad(E)=0.508 E(BOND)=574.893 E(ANGL)=208.156 | | E(DIHE)=2237.363 E(IMPR)=62.831 E(VDW )=1554.750 E(ELEC)=-22365.417 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=20.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17703.036 grad(E)=0.376 E(BOND)=574.892 E(ANGL)=207.889 | | E(DIHE)=2237.436 E(IMPR)=62.789 E(VDW )=1554.788 E(ELEC)=-22365.625 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=20.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17703.056 grad(E)=0.459 E(BOND)=574.918 E(ANGL)=207.833 | | E(DIHE)=2237.456 E(IMPR)=62.824 E(VDW )=1554.799 E(ELEC)=-22365.681 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=20.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17703.410 grad(E)=0.488 E(BOND)=575.256 E(ANGL)=207.754 | | E(DIHE)=2237.499 E(IMPR)=62.838 E(VDW )=1554.850 E(ELEC)=-22366.424 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=20.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17703.411 grad(E)=0.512 E(BOND)=575.277 E(ANGL)=207.752 | | E(DIHE)=2237.501 E(IMPR)=62.850 E(VDW )=1554.853 E(ELEC)=-22366.463 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=20.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17703.795 grad(E)=0.406 E(BOND)=575.794 E(ANGL)=207.816 | | E(DIHE)=2237.535 E(IMPR)=62.735 E(VDW )=1554.936 E(ELEC)=-22367.458 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=20.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17703.798 grad(E)=0.439 E(BOND)=575.848 E(ANGL)=207.827 | | E(DIHE)=2237.538 E(IMPR)=62.742 E(VDW )=1554.944 E(ELEC)=-22367.547 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=20.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17704.180 grad(E)=0.350 E(BOND)=576.001 E(ANGL)=207.743 | | E(DIHE)=2237.560 E(IMPR)=62.703 E(VDW )=1554.995 E(ELEC)=-22368.044 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=20.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17704.221 grad(E)=0.469 E(BOND)=576.105 E(ANGL)=207.729 | | E(DIHE)=2237.571 E(IMPR)=62.753 E(VDW )=1555.021 E(ELEC)=-22368.270 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=20.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17704.580 grad(E)=0.546 E(BOND)=576.070 E(ANGL)=207.577 | | E(DIHE)=2237.579 E(IMPR)=62.909 E(VDW )=1554.975 E(ELEC)=-22368.602 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=21.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17704.589 grad(E)=0.473 E(BOND)=576.062 E(ANGL)=207.588 | | E(DIHE)=2237.578 E(IMPR)=62.857 E(VDW )=1554.980 E(ELEC)=-22368.559 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=21.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17704.960 grad(E)=0.465 E(BOND)=575.796 E(ANGL)=207.484 | | E(DIHE)=2237.586 E(IMPR)=62.798 E(VDW )=1554.895 E(ELEC)=-22368.468 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=21.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17704.960 grad(E)=0.470 E(BOND)=575.794 E(ANGL)=207.484 | | E(DIHE)=2237.586 E(IMPR)=62.800 E(VDW )=1554.895 E(ELEC)=-22368.467 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=21.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17705.290 grad(E)=0.534 E(BOND)=575.621 E(ANGL)=207.527 | | E(DIHE)=2237.608 E(IMPR)=62.748 E(VDW )=1554.753 E(ELEC)=-22368.526 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=21.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17705.292 grad(E)=0.490 E(BOND)=575.629 E(ANGL)=207.519 | | E(DIHE)=2237.607 E(IMPR)=62.734 E(VDW )=1554.764 E(ELEC)=-22368.522 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=21.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17705.620 grad(E)=0.410 E(BOND)=575.615 E(ANGL)=207.723 | | E(DIHE)=2237.660 E(IMPR)=62.695 E(VDW )=1554.587 E(ELEC)=-22368.892 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=21.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17705.620 grad(E)=0.405 E(BOND)=575.614 E(ANGL)=207.720 | | E(DIHE)=2237.659 E(IMPR)=62.693 E(VDW )=1554.590 E(ELEC)=-22368.887 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=21.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17705.947 grad(E)=0.280 E(BOND)=575.501 E(ANGL)=207.826 | | E(DIHE)=2237.716 E(IMPR)=62.625 E(VDW )=1554.465 E(ELEC)=-22369.093 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=21.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17706.021 grad(E)=0.382 E(BOND)=575.473 E(ANGL)=207.941 | | E(DIHE)=2237.761 E(IMPR)=62.645 E(VDW )=1554.374 E(ELEC)=-22369.245 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=21.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.424 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.214 E(NOE)= 2.287 NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 1 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 1 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 9 ========== set-i-atoms 5 GLY HA1 set-j-atoms 6 GLU HN R= 3.126 NOE= 0.00 (- 0.00/+ 2.99) Delta= -0.136 E(NOE)= 0.924 ========== spectrum 1 restraint 22 ========== set-i-atoms 68 GLU HA set-j-atoms 71 VAL HB R= 3.355 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.115 E(NOE)= 0.660 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 3.973 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.183 E(NOE)= 1.681 ========== spectrum 1 restraint 78 ========== set-i-atoms 56 LYS HN set-j-atoms 56 LYS HB1 R= 3.527 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.107 E(NOE)= 0.577 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.025 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.195 E(NOE)= 1.910 ========== spectrum 1 restraint 94 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.609 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.189 E(NOE)= 1.784 ========== spectrum 1 restraint 97 ========== set-i-atoms 73 ASP HA set-j-atoms 75 ASN HN R= 3.966 NOE= 0.00 (- 0.00/+ 3.86) Delta= -0.106 E(NOE)= 0.560 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.424 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.214 E(NOE)= 2.287 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.404 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.174 E(NOE)= 1.511 ========== spectrum 1 restraint 727 ========== set-i-atoms 44 ASP HN set-j-atoms 50 TRP HN R= 5.012 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.102 E(NOE)= 0.518 ========== spectrum 1 restraint 978 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HB1 23 GLU HB2 R= 6.343 NOE= 0.00 (- 0.00/+ 6.22) Delta= -0.123 E(NOE)= 0.753 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 11 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 11 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 11.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.178839E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 0 RMS deviation= 0.663 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.663124 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 33 C | 34 N ) 1.268 1.329 -0.061 0.944 250.000 ( 43 C | 44 N ) 1.279 1.329 -0.050 0.630 250.000 ( 56 C | 57 N ) 1.272 1.329 -0.057 0.803 250.000 ( 69 C | 69 O ) 1.179 1.231 -0.052 0.664 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188675E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 36 HN | 36 N | 36 CA ) 114.044 119.237 -5.193 0.411 50.000 ( 64 CB | 64 CA | 64 C ) 114.433 109.075 5.357 2.186 250.000 ( 76 HG | 76 CG | 76 CD1 ) 101.708 108.128 -6.420 0.628 50.000 ( 88 N | 88 CA | 88 CB ) 116.852 110.476 6.376 3.096 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 4 RMS deviation= 1.032 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.03224 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 4.00000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 16 CA | 16 C | 17 N | 17 CA ) -173.841 180.000 -6.159 1.155 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 173.729 180.000 6.271 1.198 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 173.705 180.000 6.295 1.207 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -174.236 180.000 -5.764 1.012 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 174.955 180.000 5.045 0.775 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -173.208 180.000 -6.792 1.405 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 174.042 180.000 5.958 1.081 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -173.320 180.000 -6.680 1.359 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -174.022 180.000 -5.978 1.089 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.016 180.000 5.984 1.091 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 172.951 180.000 7.049 1.513 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -174.855 180.000 -5.145 0.806 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 166.083 180.000 13.917 5.900 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) -168.673 180.000 -11.327 3.908 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.325 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.32476 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 14.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4878 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4878 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9397 exclusions, 4287 interactions(1-4) and 5110 GB exclusions NBONDS: found 177898 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3629.054 grad(E)=2.617 E(BOND)=55.948 E(ANGL)=167.359 | | E(DIHE)=447.552 E(IMPR)=62.645 E(VDW )=-471.459 E(ELEC)=-3916.131 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=21.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>remarks Structure $label X-PLOR>remarks E-overall: $ener X-PLOR>remarks E-NOE_restraints: $noe X-PLOR>remarks E-CDIH_restraints: $cdih X-PLOR>remarks E-COUP_restraints: $coup X-PLOR>remarks E-SANI_restraints: $sani X-PLOR>remarks E-VEAN_restraints: $vean X-PLOR>remarks RMS-NOE_restraints: $rms_noe X-PLOR>remarks RMS-CDIH_restraints: $rms_cdih X-PLOR>remarks RMS-COUP_restraints: $rms_coup X-PLOR>remarks RMS-SANI_restraints: $rms_sani X-PLOR>remarks RMS-VEAN_restraints: $rms_vean X-PLOR>remarks NOE Acceptance criterium: $accept.noe X-PLOR>remarks NOE violations > $accept.noe: $v_noe X-PLOR>remarks All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): $v_noe_0.5 $v_noe_0.4 $v_noe_0.3 $v_noe_0.2 $v_noe_0.1 X-PLOR>remarks CDIH Acceptance criterium: $accept.cdih X-PLOR>remarks CDIH violations > $accept.cdih: $v_cdih X-PLOR>remarks COUP Acceptance criterium: $accept.coup X-PLOR>remarks COUP violations > $accept.coup: $v_coup X-PLOR>remarks SANI Acceptance criterium: $accept.sani X-PLOR>remarks SANI violations > $accept.sani: $v_sani X-PLOR>remarks VEAN Acceptance criterium: $accept.vean X-PLOR>remarks VEAN violations > $accept.vean: $v_vean X-PLOR> X-PLOR>write coordinates sele= (not resn TIP3) output =$pdb.out.file.1 end SELRPN: 1677 atoms have been selected out of 4878 ASSFIL: file /u/volkman/at1g16640/9valid/9d/refined_input/refined_18.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 4878 current= 0 HEAP: maximum use= 2488533 current use= 822672 X-PLOR: total CPU time= 1850.6500 s X-PLOR: entry time at 10:24:09 28-Dec-04 X-PLOR: exit time at 10:55:00 28-Dec-04