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 09:06:00 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_1.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_1.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_1.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_1.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_1.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 5415.08 COOR>REMARK E-NOE_restraints: 32.7254 COOR>REMARK E-CDIH_restraints: 4.23392 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.223379E-02 COOR>REMARK RMS-CDIH_restraints: 0.6947 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 12 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 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 08:57:31 created by user: COOR>ATOM 1 HA MET 1 1.374 -0.044 -2.066 1.00 0.00 COOR>ATOM 2 CB MET 1 2.891 1.289 -1.350 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 7.980000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -36.986000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.309000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -41.686000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 13.449000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -18.293000 X-PLOR>evaluate ($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= 1692(MAXA= 36000) NBOND= 1711(MAXB= 36000) NTHETA= 3069(MAXT= 36000) NGRP= 109(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= 2340(MAXA= 36000) NBOND= 2143(MAXB= 36000) NTHETA= 3285(MAXT= 36000) NGRP= 325(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= 1725(MAXA= 36000) NBOND= 1733(MAXB= 36000) NTHETA= 3080(MAXT= 36000) NGRP= 120(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= 2373(MAXA= 36000) NBOND= 2165(MAXB= 36000) NTHETA= 3296(MAXT= 36000) NGRP= 336(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= 1725(MAXA= 36000) NBOND= 1733(MAXB= 36000) NTHETA= 3080(MAXT= 36000) NGRP= 120(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= 2373(MAXA= 36000) NBOND= 2165(MAXB= 36000) NTHETA= 3296(MAXT= 36000) NGRP= 336(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= 1794(MAXA= 36000) NBOND= 1779(MAXB= 36000) NTHETA= 3103(MAXT= 36000) NGRP= 143(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= 2442(MAXA= 36000) NBOND= 2211(MAXB= 36000) NTHETA= 3319(MAXT= 36000) NGRP= 359(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= 2001(MAXA= 36000) NBOND= 1917(MAXB= 36000) NTHETA= 3172(MAXT= 36000) NGRP= 212(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= 2649(MAXA= 36000) NBOND= 2349(MAXB= 36000) NTHETA= 3388(MAXT= 36000) NGRP= 428(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= 2085(MAXA= 36000) NBOND= 1973(MAXB= 36000) NTHETA= 3200(MAXT= 36000) NGRP= 240(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= 2733(MAXA= 36000) NBOND= 2405(MAXB= 36000) NTHETA= 3416(MAXT= 36000) NGRP= 456(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= 2088(MAXA= 36000) NBOND= 1975(MAXB= 36000) NTHETA= 3201(MAXT= 36000) NGRP= 241(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= 2736(MAXA= 36000) NBOND= 2407(MAXB= 36000) NTHETA= 3417(MAXT= 36000) NGRP= 457(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= 2175(MAXA= 36000) NBOND= 2033(MAXB= 36000) NTHETA= 3230(MAXT= 36000) NGRP= 270(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= 2823(MAXA= 36000) NBOND= 2465(MAXB= 36000) NTHETA= 3446(MAXT= 36000) NGRP= 486(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= 2178(MAXA= 36000) NBOND= 2035(MAXB= 36000) NTHETA= 3231(MAXT= 36000) NGRP= 271(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= 2826(MAXA= 36000) NBOND= 2467(MAXB= 36000) NTHETA= 3447(MAXT= 36000) NGRP= 487(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= 2178(MAXA= 36000) NBOND= 2035(MAXB= 36000) NTHETA= 3231(MAXT= 36000) NGRP= 271(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= 2826(MAXA= 36000) NBOND= 2467(MAXB= 36000) NTHETA= 3447(MAXT= 36000) NGRP= 487(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= 2178(MAXA= 36000) NBOND= 2035(MAXB= 36000) NTHETA= 3231(MAXT= 36000) NGRP= 271(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= 2826(MAXA= 36000) NBOND= 2467(MAXB= 36000) NTHETA= 3447(MAXT= 36000) NGRP= 487(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= 2178(MAXA= 36000) NBOND= 2035(MAXB= 36000) NTHETA= 3231(MAXT= 36000) NGRP= 271(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= 2826(MAXA= 36000) NBOND= 2467(MAXB= 36000) NTHETA= 3447(MAXT= 36000) NGRP= 487(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= 2295(MAXA= 36000) NBOND= 2113(MAXB= 36000) NTHETA= 3270(MAXT= 36000) NGRP= 310(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= 2943(MAXA= 36000) NBOND= 2545(MAXB= 36000) NTHETA= 3486(MAXT= 36000) NGRP= 526(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= 2502(MAXA= 36000) NBOND= 2251(MAXB= 36000) NTHETA= 3339(MAXT= 36000) NGRP= 379(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= 3150(MAXA= 36000) NBOND= 2683(MAXB= 36000) NTHETA= 3555(MAXT= 36000) NGRP= 595(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= 2535(MAXA= 36000) NBOND= 2273(MAXB= 36000) NTHETA= 3350(MAXT= 36000) NGRP= 390(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= 3183(MAXA= 36000) NBOND= 2705(MAXB= 36000) NTHETA= 3566(MAXT= 36000) NGRP= 606(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= 2706(MAXA= 36000) NBOND= 2387(MAXB= 36000) NTHETA= 3407(MAXT= 36000) NGRP= 447(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= 3354(MAXA= 36000) NBOND= 2819(MAXB= 36000) NTHETA= 3623(MAXT= 36000) NGRP= 663(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= 2742(MAXA= 36000) NBOND= 2411(MAXB= 36000) NTHETA= 3419(MAXT= 36000) NGRP= 459(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= 3390(MAXA= 36000) NBOND= 2843(MAXB= 36000) NTHETA= 3635(MAXT= 36000) NGRP= 675(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= 2934(MAXA= 36000) NBOND= 2539(MAXB= 36000) NTHETA= 3483(MAXT= 36000) NGRP= 523(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= 3582(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 3699(MAXT= 36000) NGRP= 739(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= 3012(MAXA= 36000) NBOND= 2591(MAXB= 36000) NTHETA= 3509(MAXT= 36000) NGRP= 549(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= 3660(MAXA= 36000) NBOND= 3023(MAXB= 36000) NTHETA= 3725(MAXT= 36000) NGRP= 765(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= 3270(MAXA= 36000) NBOND= 2763(MAXB= 36000) NTHETA= 3595(MAXT= 36000) NGRP= 635(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3270(MAXA= 36000) NBOND= 2763(MAXB= 36000) NTHETA= 3595(MAXT= 36000) NGRP= 635(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3270(MAXA= 36000) NBOND= 2763(MAXB= 36000) NTHETA= 3595(MAXT= 36000) NGRP= 635(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3270(MAXA= 36000) NBOND= 2763(MAXB= 36000) NTHETA= 3595(MAXT= 36000) NGRP= 635(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3372(MAXA= 36000) NBOND= 2831(MAXB= 36000) NTHETA= 3629(MAXT= 36000) NGRP= 669(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= 4020(MAXA= 36000) NBOND= 3263(MAXB= 36000) NTHETA= 3845(MAXT= 36000) NGRP= 885(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= 3558(MAXA= 36000) NBOND= 2955(MAXB= 36000) NTHETA= 3691(MAXT= 36000) NGRP= 731(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= 4206(MAXA= 36000) NBOND= 3387(MAXB= 36000) NTHETA= 3907(MAXT= 36000) NGRP= 947(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= 3591(MAXA= 36000) NBOND= 2977(MAXB= 36000) NTHETA= 3702(MAXT= 36000) NGRP= 742(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= 4239(MAXA= 36000) NBOND= 3409(MAXB= 36000) NTHETA= 3918(MAXT= 36000) NGRP= 958(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= 3798(MAXA= 36000) NBOND= 3115(MAXB= 36000) NTHETA= 3771(MAXT= 36000) NGRP= 811(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= 4446(MAXA= 36000) NBOND= 3547(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 1027(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= 3915(MAXA= 36000) NBOND= 3193(MAXB= 36000) NTHETA= 3810(MAXT= 36000) NGRP= 850(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= 4563(MAXA= 36000) NBOND= 3625(MAXB= 36000) NTHETA= 4026(MAXT= 36000) NGRP= 1066(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= 4029(MAXA= 36000) NBOND= 3269(MAXB= 36000) NTHETA= 3848(MAXT= 36000) NGRP= 888(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 4137(MAXA= 36000) NBOND= 3341(MAXB= 36000) NTHETA= 3884(MAXT= 36000) NGRP= 924(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(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= 4440(MAXA= 36000) NBOND= 3543(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1025(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= 5088(MAXA= 36000) NBOND= 3975(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 1241(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= 4470(MAXA= 36000) NBOND= 3563(MAXB= 36000) NTHETA= 3995(MAXT= 36000) NGRP= 1035(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= 5118(MAXA= 36000) NBOND= 3995(MAXB= 36000) NTHETA= 4211(MAXT= 36000) NGRP= 1251(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= 4479(MAXA= 36000) NBOND= 3569(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1038(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= 5127(MAXA= 36000) NBOND= 4001(MAXB= 36000) NTHETA= 4214(MAXT= 36000) NGRP= 1254(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= 4557(MAXA= 36000) NBOND= 3621(MAXB= 36000) NTHETA= 4024(MAXT= 36000) NGRP= 1064(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= 5205(MAXA= 36000) NBOND= 4053(MAXB= 36000) NTHETA= 4240(MAXT= 36000) NGRP= 1280(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= 4557(MAXA= 36000) NBOND= 3621(MAXB= 36000) NTHETA= 4024(MAXT= 36000) NGRP= 1064(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= 5205(MAXA= 36000) NBOND= 4053(MAXB= 36000) NTHETA= 4240(MAXT= 36000) NGRP= 1280(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= 4557(MAXA= 36000) NBOND= 3621(MAXB= 36000) NTHETA= 4024(MAXT= 36000) NGRP= 1064(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= 5205(MAXA= 36000) NBOND= 4053(MAXB= 36000) NTHETA= 4240(MAXT= 36000) NGRP= 1280(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= 4584(MAXA= 36000) NBOND= 3639(MAXB= 36000) NTHETA= 4033(MAXT= 36000) NGRP= 1073(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= 5232(MAXA= 36000) NBOND= 4071(MAXB= 36000) NTHETA= 4249(MAXT= 36000) NGRP= 1289(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= 4584(MAXA= 36000) NBOND= 3639(MAXB= 36000) NTHETA= 4033(MAXT= 36000) NGRP= 1073(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= 5232(MAXA= 36000) NBOND= 4071(MAXB= 36000) NTHETA= 4249(MAXT= 36000) NGRP= 1289(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= 4617(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4044(MAXT= 36000) NGRP= 1084(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= 5265(MAXA= 36000) NBOND= 4093(MAXB= 36000) NTHETA= 4260(MAXT= 36000) NGRP= 1300(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= 4710(MAXA= 36000) NBOND= 3723(MAXB= 36000) NTHETA= 4075(MAXT= 36000) NGRP= 1115(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= 5358(MAXA= 36000) NBOND= 4155(MAXB= 36000) NTHETA= 4291(MAXT= 36000) NGRP= 1331(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= 4710(MAXA= 36000) NBOND= 3723(MAXB= 36000) NTHETA= 4075(MAXT= 36000) NGRP= 1115(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= 5358(MAXA= 36000) NBOND= 4155(MAXB= 36000) NTHETA= 4291(MAXT= 36000) NGRP= 1331(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= 4710(MAXA= 36000) NBOND= 3723(MAXB= 36000) NTHETA= 4075(MAXT= 36000) NGRP= 1115(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= 5358(MAXA= 36000) NBOND= 4155(MAXB= 36000) NTHETA= 4291(MAXT= 36000) NGRP= 1331(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= 4758(MAXA= 36000) NBOND= 3755(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 1131(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= 5406(MAXA= 36000) NBOND= 4187(MAXB= 36000) NTHETA= 4307(MAXT= 36000) NGRP= 1347(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= 4758(MAXA= 36000) NBOND= 3755(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 1131(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= 5406(MAXA= 36000) NBOND= 4187(MAXB= 36000) NTHETA= 4307(MAXT= 36000) NGRP= 1347(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= 4758(MAXA= 36000) NBOND= 3755(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 1131(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= 5406(MAXA= 36000) NBOND= 4187(MAXB= 36000) NTHETA= 4307(MAXT= 36000) NGRP= 1347(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= 4758(MAXA= 36000) NBOND= 3755(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 1131(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= 5406(MAXA= 36000) NBOND= 4187(MAXB= 36000) NTHETA= 4307(MAXT= 36000) NGRP= 1347(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= 4758(MAXA= 36000) NBOND= 3755(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 1131(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= 4758(MAXA= 36000) NBOND= 3755(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 1131(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 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 3 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 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 4758 SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN: 2 atoms have been selected out of 4758 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 4758 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4758 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 4758 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4758 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4758 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4758 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3081 atoms have been selected out of 4758 SELRPN: 3081 atoms have been selected out of 4758 SELRPN: 3081 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4758 SELRPN: 1677 atoms have been selected out of 4758 SELRPN: 1677 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9243 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12478 exclusions, 4287 interactions(1-4) and 8191 GB exclusions NBONDS: found 462196 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8469.053 grad(E)=16.116 E(BOND)=188.125 E(ANGL)=262.837 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=907.713 E(ELEC)=-10607.818 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8555.759 grad(E)=14.991 E(BOND)=193.463 E(ANGL)=270.613 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=900.008 E(ELEC)=-10699.932 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8657.869 grad(E)=14.723 E(BOND)=265.605 E(ANGL)=373.731 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=879.560 E(ELEC)=-10956.854 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8797.769 grad(E)=13.941 E(BOND)=369.814 E(ANGL)=309.701 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=862.747 E(ELEC)=-11120.120 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8859.403 grad(E)=14.160 E(BOND)=567.275 E(ANGL)=270.126 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=844.155 E(ELEC)=-11321.048 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9052.650 grad(E)=13.896 E(BOND)=602.077 E(ANGL)=272.575 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=845.258 E(ELEC)=-11552.649 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9175.119 grad(E)=15.127 E(BOND)=853.378 E(ANGL)=290.744 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=859.218 E(ELEC)=-11958.548 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-9490.019 grad(E)=17.000 E(BOND)=742.046 E(ANGL)=338.543 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=899.290 E(ELEC)=-12249.986 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9490.060 grad(E)=16.928 E(BOND)=742.025 E(ANGL)=336.048 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=898.555 E(ELEC)=-12246.776 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9831.037 grad(E)=15.562 E(BOND)=714.711 E(ANGL)=328.929 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=944.906 E(ELEC)=-12599.672 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9831.359 grad(E)=15.447 E(BOND)=712.101 E(ANGL)=323.189 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=942.805 E(ELEC)=-12589.543 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9964.786 grad(E)=14.531 E(BOND)=501.425 E(ANGL)=307.788 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=936.591 E(ELEC)=-12490.680 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9972.728 grad(E)=13.963 E(BOND)=530.422 E(ANGL)=289.119 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=937.434 E(ELEC)=-12509.791 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10032.289 grad(E)=13.614 E(BOND)=456.563 E(ANGL)=273.468 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=935.900 E(ELEC)=-12478.309 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10048.258 grad(E)=13.884 E(BOND)=411.660 E(ANGL)=276.510 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=934.986 E(ELEC)=-12451.503 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10099.512 grad(E)=14.120 E(BOND)=354.570 E(ANGL)=345.087 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=925.896 E(ELEC)=-12505.154 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10102.501 grad(E)=13.827 E(BOND)=363.047 E(ANGL)=321.941 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=927.391 E(ELEC)=-12494.970 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10180.281 grad(E)=13.720 E(BOND)=325.946 E(ANGL)=319.849 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=923.219 E(ELEC)=-12529.384 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10258.629 grad(E)=14.445 E(BOND)=326.116 E(ANGL)=323.795 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=922.209 E(ELEC)=-12610.838 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462421 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10432.294 grad(E)=14.814 E(BOND)=437.784 E(ANGL)=299.293 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=907.198 E(ELEC)=-12856.657 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10434.515 grad(E)=15.090 E(BOND)=460.188 E(ANGL)=306.022 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=906.967 E(ELEC)=-12887.780 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10532.942 grad(E)=14.354 E(BOND)=722.805 E(ANGL)=298.862 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=887.452 E(ELEC)=-13222.150 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10557.297 grad(E)=13.672 E(BOND)=615.193 E(ANGL)=275.773 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=891.298 E(ELEC)=-13119.650 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10594.872 grad(E)=13.520 E(BOND)=567.933 E(ANGL)=274.790 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=888.725 E(ELEC)=-13106.409 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10617.580 grad(E)=13.804 E(BOND)=520.423 E(ANGL)=282.342 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=885.182 E(ELEC)=-13085.616 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10665.333 grad(E)=14.178 E(BOND)=457.114 E(ANGL)=307.506 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=892.462 E(ELEC)=-13102.504 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10668.040 grad(E)=13.874 E(BOND)=465.968 E(ANGL)=294.498 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=890.771 E(ELEC)=-13099.365 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10734.041 grad(E)=13.906 E(BOND)=438.117 E(ANGL)=307.448 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=911.821 E(ELEC)=-13171.515 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-10740.737 grad(E)=14.193 E(BOND)=439.050 E(ANGL)=320.932 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=924.315 E(ELEC)=-13205.124 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-10788.789 grad(E)=13.984 E(BOND)=419.130 E(ANGL)=293.649 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=939.434 E(ELEC)=-13221.091 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-10793.838 grad(E)=13.628 E(BOND)=421.182 E(ANGL)=286.625 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=935.528 E(ELEC)=-13217.261 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10829.215 grad(E)=13.529 E(BOND)=424.227 E(ANGL)=281.432 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=937.193 E(ELEC)=-13252.156 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-10896.066 grad(E)=14.060 E(BOND)=489.044 E(ANGL)=287.743 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=947.843 E(ELEC)=-13400.786 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462731 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-10896.424 grad(E)=16.214 E(BOND)=674.800 E(ANGL)=401.456 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=964.469 E(ELEC)=-13717.237 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-10950.668 grad(E)=14.138 E(BOND)=571.687 E(ANGL)=309.997 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=954.936 E(ELEC)=-13567.377 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-11030.316 grad(E)=13.827 E(BOND)=542.261 E(ANGL)=300.131 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=963.933 E(ELEC)=-13616.730 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-11057.774 grad(E)=14.481 E(BOND)=531.602 E(ANGL)=320.321 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=975.080 E(ELEC)=-13664.865 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-11112.534 grad(E)=15.070 E(BOND)=572.913 E(ANGL)=349.328 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=1019.939 E(ELEC)=-13834.802 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-11138.050 grad(E)=14.157 E(BOND)=542.091 E(ANGL)=315.946 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=1003.032 E(ELEC)=-13779.208 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-11190.299 grad(E)=13.616 E(BOND)=480.694 E(ANGL)=283.251 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=1009.505 E(ELEC)=-13743.838 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- 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 4758 X-PLOR> vector do (refx=x) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refy=y) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refz=z) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1876 atoms have been selected out of 4758 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4758 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4758 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4758 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4758 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4758 SELRPN: 0 atoms have been selected out of 4758 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14274 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12478 exclusions, 4287 interactions(1-4) and 8191 GB exclusions NBONDS: found 462855 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 =-11190.299 grad(E)=13.616 E(BOND)=480.694 E(ANGL)=283.251 | | E(DIHE)=694.905 E(IMPR)=48.225 E(VDW )=1009.505 E(ELEC)=-13743.838 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=32.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11203.749 grad(E)=13.286 E(BOND)=471.505 E(ANGL)=281.846 | | E(DIHE)=694.864 E(IMPR)=48.158 E(VDW )=1007.528 E(ELEC)=-13744.511 | | E(HARM)=0.001 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=32.662 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11309.911 grad(E)=10.418 E(BOND)=401.599 E(ANGL)=270.834 | | E(DIHE)=694.495 E(IMPR)=47.621 E(VDW )=990.050 E(ELEC)=-13750.573 | | E(HARM)=0.063 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=32.093 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11470.105 grad(E)=6.332 E(BOND)=338.159 E(ANGL)=255.195 | | E(DIHE)=693.223 E(IMPR)=46.679 E(VDW )=933.692 E(ELEC)=-13771.520 | | E(HARM)=1.066 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=30.172 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11572.975 grad(E)=4.867 E(BOND)=314.788 E(ANGL)=236.947 | | E(DIHE)=691.967 E(IMPR)=45.357 E(VDW )=889.112 E(ELEC)=-13783.271 | | E(HARM)=1.632 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=27.713 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-11675.887 grad(E)=6.939 E(BOND)=351.636 E(ANGL)=217.650 | | E(DIHE)=689.066 E(IMPR)=47.673 E(VDW )=798.719 E(ELEC)=-13810.815 | | E(HARM)=4.672 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=22.404 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-11869.847 grad(E)=6.451 E(BOND)=309.120 E(ANGL)=191.812 | | E(DIHE)=684.972 E(IMPR)=65.773 E(VDW )=691.105 E(ELEC)=-13846.464 | | E(HARM)=13.909 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=14.765 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11870.156 grad(E)=6.175 E(BOND)=305.926 E(ANGL)=190.944 | | E(DIHE)=685.123 E(IMPR)=65.005 E(VDW )=694.538 E(ELEC)=-13845.121 | | E(HARM)=13.418 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=15.009 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-11984.184 grad(E)=6.373 E(BOND)=304.809 E(ANGL)=217.677 | | E(DIHE)=680.235 E(IMPR)=73.690 E(VDW )=621.526 E(ELEC)=-13924.518 | | E(HARM)=26.467 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=10.637 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-11990.368 grad(E)=5.139 E(BOND)=285.288 E(ANGL)=208.287 | | E(DIHE)=681.113 E(IMPR)=71.853 E(VDW )=633.258 E(ELEC)=-13909.990 | | E(HARM)=23.581 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=11.296 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12078.594 grad(E)=4.490 E(BOND)=283.385 E(ANGL)=206.533 | | E(DIHE)=677.764 E(IMPR)=78.026 E(VDW )=605.159 E(ELEC)=-13974.069 | | E(HARM)=31.501 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=9.954 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-12081.616 grad(E)=5.144 E(BOND)=295.207 E(ANGL)=208.884 | | E(DIHE)=677.040 E(IMPR)=79.602 E(VDW )=599.538 E(ELEC)=-13988.262 | | E(HARM)=33.562 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=9.725 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-12142.179 grad(E)=6.042 E(BOND)=330.668 E(ANGL)=208.718 | | E(DIHE)=673.538 E(IMPR)=85.572 E(VDW )=569.579 E(ELEC)=-14066.945 | | E(HARM)=45.180 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=9.087 | | 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= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-12150.014 grad(E)=4.326 E(BOND)=302.318 E(ANGL)=206.242 | | E(DIHE)=674.406 E(IMPR)=83.857 E(VDW )=576.679 E(ELEC)=-14047.116 | | E(HARM)=41.952 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=9.204 | | 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= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-12217.107 grad(E)=3.029 E(BOND)=306.979 E(ANGL)=202.846 | | E(DIHE)=671.817 E(IMPR)=88.631 E(VDW )=558.368 E(ELEC)=-14107.873 | | E(HARM)=51.322 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=8.976 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-12229.109 grad(E)=4.073 E(BOND)=330.793 E(ANGL)=207.202 | | E(DIHE)=670.233 E(IMPR)=92.521 E(VDW )=547.865 E(ELEC)=-14146.632 | | E(HARM)=58.238 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=8.939 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-12292.295 grad(E)=4.015 E(BOND)=334.179 E(ANGL)=212.632 | | E(DIHE)=666.702 E(IMPR)=103.101 E(VDW )=526.060 E(ELEC)=-14221.232 | | E(HARM)=75.270 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=8.971 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-12292.911 grad(E)=3.644 E(BOND)=329.460 E(ANGL)=210.907 | | E(DIHE)=666.999 E(IMPR)=102.033 E(VDW )=527.830 E(ELEC)=-14214.583 | | E(HARM)=73.579 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=8.956 | | 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= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-12348.972 grad(E)=3.240 E(BOND)=311.997 E(ANGL)=214.573 | | E(DIHE)=664.648 E(IMPR)=105.119 E(VDW )=511.685 E(ELEC)=-14256.619 | | E(HARM)=88.271 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=8.975 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-12349.561 grad(E)=3.581 E(BOND)=314.111 E(ANGL)=216.080 | | E(DIHE)=664.401 E(IMPR)=105.555 E(VDW )=510.027 E(ELEC)=-14261.385 | | E(HARM)=90.112 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=8.986 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12406.050 grad(E)=3.297 E(BOND)=279.763 E(ANGL)=212.220 | | E(DIHE)=663.214 E(IMPR)=106.271 E(VDW )=501.606 E(ELEC)=-14284.499 | | E(HARM)=103.440 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=9.216 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12406.062 grad(E)=3.346 E(BOND)=279.861 E(ANGL)=212.306 | | E(DIHE)=663.199 E(IMPR)=106.289 E(VDW )=501.503 E(ELEC)=-14284.836 | | E(HARM)=103.655 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=9.221 | | E(COUP)=0.000 E(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 =-12456.227 grad(E)=3.417 E(BOND)=272.420 E(ANGL)=211.488 | | E(DIHE)=661.311 E(IMPR)=104.198 E(VDW )=495.284 E(ELEC)=-14332.345 | | E(HARM)=118.134 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=9.863 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12456.271 grad(E)=3.521 E(BOND)=273.265 E(ANGL)=211.754 | | E(DIHE)=661.257 E(IMPR)=104.150 E(VDW )=495.132 E(ELEC)=-14333.797 | | E(HARM)=118.619 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=9.887 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12513.992 grad(E)=3.331 E(BOND)=275.078 E(ANGL)=201.147 | | E(DIHE)=660.436 E(IMPR)=101.306 E(VDW )=494.095 E(ELEC)=-14395.997 | | E(HARM)=137.344 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=10.867 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-12515.335 grad(E)=3.863 E(BOND)=281.274 E(ANGL)=201.212 | | E(DIHE)=660.309 E(IMPR)=100.929 E(VDW )=494.187 E(ELEC)=-14407.050 | | E(HARM)=141.016 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=11.082 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12570.774 grad(E)=3.707 E(BOND)=297.789 E(ANGL)=197.712 | | E(DIHE)=659.403 E(IMPR)=97.903 E(VDW )=497.356 E(ELEC)=-14501.816 | | E(HARM)=165.496 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=12.620 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12571.022 grad(E)=3.469 E(BOND)=294.128 E(ANGL)=197.266 | | E(DIHE)=659.455 E(IMPR)=98.036 E(VDW )=497.054 E(ELEC)=-14495.889 | | E(HARM)=163.833 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=12.506 | | E(COUP)=0.000 E(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 =-12615.078 grad(E)=3.075 E(BOND)=315.391 E(ANGL)=198.739 | | E(DIHE)=657.928 E(IMPR)=94.398 E(VDW )=499.096 E(ELEC)=-14578.615 | | E(HARM)=182.825 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=13.304 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12615.085 grad(E)=3.038 E(BOND)=314.717 E(ANGL)=198.617 | | E(DIHE)=657.946 E(IMPR)=94.437 E(VDW )=499.057 E(ELEC)=-14577.567 | | E(HARM)=182.567 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=13.293 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12651.293 grad(E)=2.851 E(BOND)=316.522 E(ANGL)=195.940 | | E(DIHE)=656.655 E(IMPR)=93.276 E(VDW )=502.791 E(ELEC)=-14628.683 | | E(HARM)=197.639 E(CDIH)=1.103 E(NCS )=0.000 E(NOE )=13.463 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12651.504 grad(E)=3.074 E(BOND)=318.783 E(ANGL)=196.171 | | E(DIHE)=656.551 E(IMPR)=93.202 E(VDW )=503.146 E(ELEC)=-14632.898 | | E(HARM)=198.953 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=13.483 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-12693.244 grad(E)=2.787 E(BOND)=316.124 E(ANGL)=197.354 | | E(DIHE)=654.962 E(IMPR)=92.632 E(VDW )=507.241 E(ELEC)=-14694.721 | | E(HARM)=218.789 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=13.086 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-12694.156 grad(E)=3.209 E(BOND)=320.017 E(ANGL)=198.839 | | E(DIHE)=654.700 E(IMPR)=92.598 E(VDW )=508.083 E(ELEC)=-14705.312 | | E(HARM)=222.402 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=13.041 | | 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 463267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12734.200 grad(E)=3.228 E(BOND)=316.580 E(ANGL)=215.144 | | E(DIHE)=651.816 E(IMPR)=93.129 E(VDW )=507.763 E(ELEC)=-14782.081 | | E(HARM)=249.509 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=12.469 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12734.345 grad(E)=3.042 E(BOND)=315.092 E(ANGL)=213.700 | | E(DIHE)=651.974 E(IMPR)=93.072 E(VDW )=507.718 E(ELEC)=-14777.716 | | E(HARM)=247.882 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=12.489 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12771.190 grad(E)=2.776 E(BOND)=298.254 E(ANGL)=222.892 | | E(DIHE)=649.928 E(IMPR)=94.380 E(VDW )=508.008 E(ELEC)=-14829.375 | | E(HARM)=270.470 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=12.130 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12771.192 grad(E)=2.796 E(BOND)=298.327 E(ANGL)=223.012 | | E(DIHE)=649.914 E(IMPR)=94.393 E(VDW )=508.016 E(ELEC)=-14829.763 | | E(HARM)=270.648 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=12.129 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-12803.846 grad(E)=2.670 E(BOND)=293.505 E(ANGL)=231.583 | | E(DIHE)=648.485 E(IMPR)=94.346 E(VDW )=510.030 E(ELEC)=-14884.671 | | E(HARM)=290.042 E(CDIH)=1.112 E(NCS )=0.000 E(NOE )=11.722 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12803.973 grad(E)=2.840 E(BOND)=294.722 E(ANGL)=232.483 | | E(DIHE)=648.395 E(IMPR)=94.363 E(VDW )=510.206 E(ELEC)=-14888.341 | | E(HARM)=291.401 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=11.704 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14274 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13095.375 grad(E)=2.886 E(BOND)=294.722 E(ANGL)=232.483 | | E(DIHE)=648.395 E(IMPR)=94.363 E(VDW )=510.206 E(ELEC)=-14888.341 | | E(HARM)=0.000 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=11.704 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13103.960 grad(E)=2.150 E(BOND)=289.673 E(ANGL)=230.967 | | E(DIHE)=648.279 E(IMPR)=94.382 E(VDW )=509.940 E(ELEC)=-14890.000 | | E(HARM)=0.006 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=11.667 | | E(COUP)=0.000 E(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 =-13113.036 grad(E)=2.060 E(BOND)=288.085 E(ANGL)=228.281 | | E(DIHE)=647.990 E(IMPR)=94.443 E(VDW )=509.304 E(ELEC)=-14894.205 | | E(HARM)=0.075 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=11.581 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13127.045 grad(E)=1.517 E(BOND)=288.423 E(ANGL)=221.878 | | E(DIHE)=647.947 E(IMPR)=93.956 E(VDW )=509.755 E(ELEC)=-14901.636 | | E(HARM)=0.168 E(CDIH)=0.996 E(NCS )=0.000 E(NOE )=11.469 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13133.360 grad(E)=2.222 E(BOND)=297.421 E(ANGL)=215.837 | | E(DIHE)=647.903 E(IMPR)=93.403 E(VDW )=510.413 E(ELEC)=-14910.976 | | E(HARM)=0.406 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=11.359 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13156.366 grad(E)=2.181 E(BOND)=306.365 E(ANGL)=205.239 | | E(DIHE)=647.859 E(IMPR)=92.951 E(VDW )=511.585 E(ELEC)=-14934.383 | | E(HARM)=1.169 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=11.296 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13156.781 grad(E)=2.495 E(BOND)=309.868 E(ANGL)=204.405 | | E(DIHE)=647.859 E(IMPR)=92.910 E(VDW )=511.802 E(ELEC)=-14937.980 | | E(HARM)=1.338 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=11.301 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-13184.522 grad(E)=2.096 E(BOND)=315.334 E(ANGL)=203.798 | | E(DIHE)=646.823 E(IMPR)=92.521 E(VDW )=510.405 E(ELEC)=-14969.348 | | E(HARM)=3.102 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=11.225 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13185.513 grad(E)=2.509 E(BOND)=319.986 E(ANGL)=205.181 | | E(DIHE)=646.601 E(IMPR)=92.499 E(VDW )=510.183 E(ELEC)=-14976.523 | | E(HARM)=3.644 E(CDIH)=1.686 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13208.198 grad(E)=2.937 E(BOND)=320.219 E(ANGL)=213.289 | | E(DIHE)=645.451 E(IMPR)=92.777 E(VDW )=511.129 E(ELEC)=-15011.745 | | E(HARM)=7.495 E(CDIH)=1.956 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-13209.256 grad(E)=2.388 E(BOND)=316.505 E(ANGL)=210.926 | | E(DIHE)=645.644 E(IMPR)=92.685 E(VDW )=510.886 E(ELEC)=-15005.590 | | E(HARM)=6.695 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=11.214 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13236.562 grad(E)=2.138 E(BOND)=302.402 E(ANGL)=214.664 | | E(DIHE)=645.041 E(IMPR)=93.700 E(VDW )=515.020 E(ELEC)=-15030.264 | | E(HARM)=10.483 E(CDIH)=1.291 E(NCS )=0.000 E(NOE )=11.101 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-13238.738 grad(E)=2.793 E(BOND)=303.119 E(ANGL)=217.471 | | E(DIHE)=644.823 E(IMPR)=94.142 E(VDW )=516.709 E(ELEC)=-15039.520 | | E(HARM)=12.186 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=11.080 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13273.065 grad(E)=2.567 E(BOND)=291.157 E(ANGL)=226.215 | | E(DIHE)=642.810 E(IMPR)=95.753 E(VDW )=522.418 E(ELEC)=-15083.619 | | E(HARM)=19.852 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=10.687 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13274.008 grad(E)=3.026 E(BOND)=292.998 E(ANGL)=229.045 | | E(DIHE)=642.424 E(IMPR)=96.112 E(VDW )=523.673 E(ELEC)=-15092.345 | | E(HARM)=21.639 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=10.623 | | E(COUP)=0.000 E(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 =-13311.803 grad(E)=2.792 E(BOND)=289.803 E(ANGL)=237.943 | | E(DIHE)=640.495 E(IMPR)=98.713 E(VDW )=533.162 E(ELEC)=-15158.234 | | E(HARM)=34.269 E(CDIH)=1.794 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-13311.990 grad(E)=2.993 E(BOND)=291.412 E(ANGL)=239.178 | | E(DIHE)=640.355 E(IMPR)=98.926 E(VDW )=533.944 E(ELEC)=-15163.255 | | E(HARM)=35.370 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=10.231 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13349.872 grad(E)=2.916 E(BOND)=304.342 E(ANGL)=244.714 | | E(DIHE)=639.228 E(IMPR)=100.818 E(VDW )=545.768 E(ELEC)=-15249.511 | | E(HARM)=52.039 E(CDIH)=2.669 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-13349.886 grad(E)=2.972 E(BOND)=305.111 E(ANGL)=244.953 | | E(DIHE)=639.209 E(IMPR)=100.860 E(VDW )=546.012 E(ELEC)=-15251.184 | | E(HARM)=52.399 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13386.643 grad(E)=2.964 E(BOND)=329.564 E(ANGL)=249.695 | | E(DIHE)=637.185 E(IMPR)=102.088 E(VDW )=556.449 E(ELEC)=-15346.046 | | E(HARM)=72.669 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=10.039 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13386.651 grad(E)=2.922 E(BOND)=328.809 E(ANGL)=249.532 | | E(DIHE)=637.213 E(IMPR)=102.067 E(VDW )=556.284 E(ELEC)=-15344.652 | | E(HARM)=72.343 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=10.038 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13424.804 grad(E)=2.833 E(BOND)=342.496 E(ANGL)=246.596 | | E(DIHE)=635.852 E(IMPR)=102.382 E(VDW )=569.933 E(ELEC)=-15427.869 | | E(HARM)=94.190 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=10.280 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13424.992 grad(E)=3.038 E(BOND)=345.426 E(ANGL)=246.856 | | E(DIHE)=635.756 E(IMPR)=102.430 E(VDW )=571.024 E(ELEC)=-15434.191 | | E(HARM)=95.988 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=10.307 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13458.345 grad(E)=3.242 E(BOND)=349.802 E(ANGL)=240.498 | | E(DIHE)=635.321 E(IMPR)=101.199 E(VDW )=588.605 E(ELEC)=-15507.845 | | E(HARM)=122.259 E(CDIH)=1.208 E(NCS )=0.000 E(NOE )=10.609 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-13458.895 grad(E)=2.856 E(BOND)=346.073 E(ANGL)=240.509 | | E(DIHE)=635.363 E(IMPR)=101.300 E(VDW )=586.515 E(ELEC)=-15499.417 | | E(HARM)=119.060 E(CDIH)=1.138 E(NCS )=0.000 E(NOE )=10.562 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13495.077 grad(E)=2.320 E(BOND)=327.945 E(ANGL)=236.954 | | E(DIHE)=634.236 E(IMPR)=99.552 E(VDW )=598.042 E(ELEC)=-15545.338 | | E(HARM)=140.968 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=10.656 | | E(COUP)=0.000 E(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 =-13496.721 grad(E)=2.831 E(BOND)=328.610 E(ANGL)=237.629 | | E(DIHE)=633.954 E(IMPR)=99.187 E(VDW )=601.307 E(ELEC)=-15557.606 | | E(HARM)=147.204 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=10.715 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-13525.400 grad(E)=3.355 E(BOND)=313.514 E(ANGL)=236.595 | | E(DIHE)=632.966 E(IMPR)=96.185 E(VDW )=615.250 E(ELEC)=-15609.075 | | E(HARM)=176.165 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=10.764 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-13526.993 grad(E)=2.673 E(BOND)=311.272 E(ANGL)=235.498 | | E(DIHE)=633.138 E(IMPR)=96.670 E(VDW )=612.476 E(ELEC)=-15599.367 | | E(HARM)=170.454 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=10.726 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13554.399 grad(E)=2.173 E(BOND)=303.456 E(ANGL)=230.704 | | E(DIHE)=632.877 E(IMPR)=94.600 E(VDW )=621.198 E(ELEC)=-15641.278 | | E(HARM)=191.441 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=10.897 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-13554.407 grad(E)=2.211 E(BOND)=303.674 E(ANGL)=230.695 | | E(DIHE)=632.873 E(IMPR)=94.570 E(VDW )=621.361 E(ELEC)=-15642.012 | | E(HARM)=191.824 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=10.901 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13574.674 grad(E)=2.195 E(BOND)=308.450 E(ANGL)=227.489 | | E(DIHE)=631.880 E(IMPR)=92.655 E(VDW )=627.596 E(ELEC)=-15681.799 | | E(HARM)=206.281 E(CDIH)=1.567 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13574.825 grad(E)=2.393 E(BOND)=310.240 E(ANGL)=227.466 | | E(DIHE)=631.789 E(IMPR)=92.499 E(VDW )=628.225 E(ELEC)=-15685.574 | | E(HARM)=207.704 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=11.241 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-13599.387 grad(E)=1.894 E(BOND)=316.665 E(ANGL)=223.241 | | E(DIHE)=630.849 E(IMPR)=90.985 E(VDW )=635.835 E(ELEC)=-15733.306 | | E(HARM)=223.144 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=11.516 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13600.356 grad(E)=2.282 E(BOND)=321.608 E(ANGL)=223.324 | | E(DIHE)=630.632 E(IMPR)=90.704 E(VDW )=637.837 E(ELEC)=-15744.944 | | E(HARM)=227.093 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=11.608 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13615.557 grad(E)=2.762 E(BOND)=336.814 E(ANGL)=223.627 | | E(DIHE)=629.689 E(IMPR)=90.127 E(VDW )=645.706 E(ELEC)=-15799.027 | | E(HARM)=244.038 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=11.708 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0002 ----------------------- | Etotal =-13617.584 grad(E)=1.984 E(BOND)=328.428 E(ANGL)=222.592 | | E(DIHE)=629.919 E(IMPR)=90.209 E(VDW )=643.561 E(ELEC)=-15785.188 | | E(HARM)=239.548 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=11.666 | | E(COUP)=0.000 E(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 =-13634.745 grad(E)=1.716 E(BOND)=329.615 E(ANGL)=223.532 | | E(DIHE)=628.998 E(IMPR)=90.745 E(VDW )=644.850 E(ELEC)=-15813.348 | | E(HARM)=247.794 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=11.595 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-13636.758 grad(E)=2.341 E(BOND)=334.866 E(ANGL)=225.048 | | E(DIHE)=628.573 E(IMPR)=91.056 E(VDW )=645.627 E(ELEC)=-15826.894 | | E(HARM)=251.947 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=11.586 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13658.763 grad(E)=1.965 E(BOND)=332.072 E(ANGL)=232.057 | | E(DIHE)=627.283 E(IMPR)=92.328 E(VDW )=643.791 E(ELEC)=-15862.785 | | E(HARM)=263.502 E(CDIH)=1.521 E(NCS )=0.000 E(NOE )=11.467 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4758 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4758 atoms have been selected out of 4758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1876 atoms have been selected out of 4758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23836 -22.31780 -2.88954 velocity [A/ps] : 0.00438 -0.00862 -0.01287 ang. mom. [amu A/ps] : -74907.15879 -27192.01161 -24028.37701 kin. ener. [Kcal/mol] : 0.07367 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23836 -22.31780 -2.88954 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)=-12533.234 E(kin)=1389.032 temperature=97.939 | | Etotal =-13922.266 grad(E)=2.062 E(BOND)=332.072 E(ANGL)=232.057 | | E(DIHE)=627.283 E(IMPR)=92.328 E(VDW )=643.791 E(ELEC)=-15862.785 | | E(HARM)=0.000 E(CDIH)=1.521 E(NCS )=0.000 E(NOE )=11.467 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11220.277 E(kin)=1266.322 temperature=89.287 | | Etotal =-12486.599 grad(E)=16.336 E(BOND)=763.976 E(ANGL)=544.337 | | E(DIHE)=629.512 E(IMPR)=116.484 E(VDW )=610.302 E(ELEC)=-15639.817 | | E(HARM)=473.496 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=12.302 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11714.008 E(kin)=1207.094 temperature=85.111 | | Etotal =-12921.102 grad(E)=13.554 E(BOND)=598.062 E(ANGL)=453.162 | | E(DIHE)=628.176 E(IMPR)=104.993 E(VDW )=668.909 E(ELEC)=-15749.152 | | E(HARM)=358.071 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=13.723 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=409.746 E(kin)=140.815 temperature=9.929 | | Etotal =331.842 grad(E)=2.307 E(BOND)=76.290 E(ANGL)=70.915 | | E(DIHE)=1.227 E(IMPR)=5.943 E(VDW )=29.160 E(ELEC)=79.004 | | E(HARM)=163.617 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=1.928 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11355.912 E(kin)=1420.559 temperature=100.162 | | Etotal =-12776.471 grad(E)=15.856 E(BOND)=597.919 E(ANGL)=569.672 | | E(DIHE)=625.713 E(IMPR)=126.625 E(VDW )=703.873 E(ELEC)=-15859.997 | | E(HARM)=446.115 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=10.942 | | 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)=-11259.805 E(kin)=1446.592 temperature=101.998 | | Etotal =-12706.397 grad(E)=14.863 E(BOND)=635.764 E(ANGL)=508.900 | | E(DIHE)=629.050 E(IMPR)=122.612 E(VDW )=656.083 E(ELEC)=-15766.993 | | E(HARM)=492.128 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=12.567 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.515 E(kin)=97.459 temperature=6.872 | | Etotal =108.275 grad(E)=1.518 E(BOND)=67.323 E(ANGL)=52.272 | | E(DIHE)=1.783 E(IMPR)=2.541 E(VDW )=28.285 E(ELEC)=81.058 | | E(HARM)=31.041 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=2.149 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11486.907 E(kin)=1326.843 temperature=93.554 | | Etotal =-12813.749 grad(E)=14.208 E(BOND)=616.913 E(ANGL)=481.031 | | E(DIHE)=628.613 E(IMPR)=113.802 E(VDW )=662.496 E(ELEC)=-15758.072 | | E(HARM)=425.100 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=13.145 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=369.598 E(kin)=170.304 temperature=12.008 | | Etotal =269.157 grad(E)=2.059 E(BOND)=74.375 E(ANGL)=68.245 | | E(DIHE)=1.592 E(IMPR)=9.924 E(VDW )=29.433 E(ELEC)=80.533 | | E(HARM)=135.498 E(CDIH)=0.806 E(NCS )=0.000 E(NOE )=2.122 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11344.252 E(kin)=1481.028 temperature=104.426 | | Etotal =-12825.280 grad(E)=13.652 E(BOND)=600.732 E(ANGL)=463.041 | | E(DIHE)=625.486 E(IMPR)=118.963 E(VDW )=660.762 E(ELEC)=-15751.820 | | E(HARM)=440.161 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=14.850 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11355.211 E(kin)=1417.786 temperature=99.967 | | Etotal =-12772.997 grad(E)=14.537 E(BOND)=626.615 E(ANGL)=503.096 | | E(DIHE)=625.466 E(IMPR)=118.169 E(VDW )=684.835 E(ELEC)=-15781.202 | | E(HARM)=431.819 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=14.929 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.706 E(kin)=80.160 temperature=5.652 | | Etotal =77.253 grad(E)=1.282 E(BOND)=55.435 E(ANGL)=37.529 | | E(DIHE)=1.426 E(IMPR)=3.776 E(VDW )=14.871 E(ELEC)=30.953 | | E(HARM)=5.398 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=3.754 | | E(COUP)=0.000 E(CARB)=0.000 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)=-11443.008 E(kin)=1357.157 temperature=95.692 | | Etotal =-12800.165 grad(E)=14.318 E(BOND)=620.147 E(ANGL)=488.386 | | E(DIHE)=627.564 E(IMPR)=115.258 E(VDW )=669.942 E(ELEC)=-15765.782 | | E(HARM)=427.339 E(CDIH)=3.241 E(NCS )=0.000 E(NOE )=13.740 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=308.169 E(kin)=152.694 temperature=10.766 | | Etotal =225.068 grad(E)=1.844 E(BOND)=68.797 E(ANGL)=60.684 | | E(DIHE)=2.137 E(IMPR)=8.640 E(VDW )=27.607 E(ELEC)=69.007 | | E(HARM)=110.723 E(CDIH)=0.805 E(NCS )=0.000 E(NOE )=2.899 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11400.386 E(kin)=1382.355 temperature=97.468 | | Etotal =-12782.740 grad(E)=14.670 E(BOND)=646.779 E(ANGL)=496.836 | | E(DIHE)=630.585 E(IMPR)=107.531 E(VDW )=693.417 E(ELEC)=-15799.827 | | E(HARM)=425.993 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=13.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11371.894 E(kin)=1427.106 temperature=100.624 | | Etotal =-12799.000 grad(E)=14.524 E(BOND)=613.452 E(ANGL)=485.414 | | E(DIHE)=630.865 E(IMPR)=115.853 E(VDW )=653.100 E(ELEC)=-15752.892 | | E(HARM)=438.633 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=13.766 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.451 E(kin)=58.585 temperature=4.131 | | Etotal =56.536 grad(E)=0.846 E(BOND)=46.667 E(ANGL)=24.115 | | E(DIHE)=1.346 E(IMPR)=3.554 E(VDW )=21.312 E(ELEC)=29.182 | | E(HARM)=4.786 E(CDIH)=0.602 E(NCS )=0.000 E(NOE )=2.087 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11425.230 E(kin)=1374.644 temperature=96.925 | | Etotal =-12799.874 grad(E)=14.369 E(BOND)=618.474 E(ANGL)=487.643 | | E(DIHE)=628.389 E(IMPR)=115.407 E(VDW )=665.732 E(ELEC)=-15762.560 | | E(HARM)=430.163 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=13.746 | | 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 200 steps ----------------------- | E(kin)+E(total)=268.737 E(kin)=138.788 temperature=9.786 | | Etotal =196.954 grad(E)=1.654 E(BOND)=64.052 E(ANGL)=53.935 | | E(DIHE)=2.434 E(IMPR)=7.695 E(VDW )=27.172 E(ELEC)=61.770 | | E(HARM)=96.044 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=2.719 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23886 -22.31777 -2.88636 velocity [A/ps] : -0.00028 0.03155 0.01161 ang. mom. [amu A/ps] : 94486.52136 -35758.37846 19660.31350 kin. ener. [Kcal/mol] : 0.32137 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: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1876 atoms have been selected out of 4758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23886 -22.31777 -2.88636 velocity [A/ps] : 0.03764 0.00391 0.00799 ang. mom. [amu A/ps] : 3885.03319 206288.52198-245508.83824 kin. ener. [Kcal/mol] : 0.42532 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23886 -22.31777 -2.88636 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)=-10358.375 E(kin)=2850.359 temperature=200.976 | | Etotal =-13208.734 grad(E)=14.409 E(BOND)=646.779 E(ANGL)=496.836 | | E(DIHE)=630.585 E(IMPR)=107.531 E(VDW )=693.417 E(ELEC)=-15799.827 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=13.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8506.419 E(kin)=2664.406 temperature=187.865 | | Etotal =-11170.825 grad(E)=23.705 E(BOND)=1229.124 E(ANGL)=891.845 | | E(DIHE)=632.103 E(IMPR)=126.096 E(VDW )=607.237 E(ELEC)=-15531.039 | | E(HARM)=854.851 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=15.482 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9216.494 E(kin)=2534.234 temperature=178.686 | | Etotal =-11750.727 grad(E)=21.478 E(BOND)=1033.086 E(ANGL)=771.977 | | E(DIHE)=632.989 E(IMPR)=115.001 E(VDW )=682.392 E(ELEC)=-15679.557 | | E(HARM)=671.171 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=17.346 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=598.994 E(kin)=183.048 temperature=12.907 | | Etotal =492.406 grad(E)=1.872 E(BOND)=102.003 E(ANGL)=87.651 | | E(DIHE)=1.003 E(IMPR)=4.914 E(VDW )=49.948 E(ELEC)=97.721 | | E(HARM)=292.838 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=1.504 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8562.801 E(kin)=2800.948 temperature=197.492 | | Etotal =-11363.750 grad(E)=24.175 E(BOND)=1127.406 E(ANGL)=908.015 | | E(DIHE)=628.437 E(IMPR)=126.755 E(VDW )=773.547 E(ELEC)=-15721.108 | | E(HARM)=770.657 E(CDIH)=5.235 E(NCS )=0.000 E(NOE )=17.306 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8511.199 E(kin)=2851.059 temperature=201.025 | | Etotal =-11362.257 grad(E)=22.993 E(BOND)=1126.800 E(ANGL)=843.399 | | E(DIHE)=632.201 E(IMPR)=125.954 E(VDW )=690.465 E(ELEC)=-15603.342 | | E(HARM)=799.937 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=16.803 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.789 E(kin)=96.754 temperature=6.822 | | Etotal =97.940 grad(E)=1.055 E(BOND)=66.053 E(ANGL)=54.093 | | E(DIHE)=1.997 E(IMPR)=1.995 E(VDW )=40.475 E(ELEC)=51.267 | | E(HARM)=20.350 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=3.044 | | E(COUP)=0.000 E(CARB)=0.000 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)=-8863.846 E(kin)=2692.646 temperature=189.856 | | Etotal =-11556.492 grad(E)=22.236 E(BOND)=1079.943 E(ANGL)=807.688 | | E(DIHE)=632.595 E(IMPR)=120.478 E(VDW )=686.429 E(ELEC)=-15641.450 | | E(HARM)=735.554 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=17.074 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=551.420 E(kin)=215.705 temperature=15.209 | | Etotal =404.667 grad(E)=1.698 E(BOND)=97.875 E(ANGL)=81.115 | | E(DIHE)=1.629 E(IMPR)=6.637 E(VDW )=45.638 E(ELEC)=86.840 | | E(HARM)=217.323 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=2.416 | | 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 465404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8533.780 E(kin)=2831.517 temperature=199.648 | | Etotal =-11365.298 grad(E)=22.748 E(BOND)=1127.988 E(ANGL)=818.865 | | E(DIHE)=627.242 E(IMPR)=123.425 E(VDW )=659.294 E(ELEC)=-15527.555 | | E(HARM)=784.019 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=17.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8559.252 E(kin)=2831.049 temperature=199.615 | | Etotal =-11390.301 grad(E)=22.839 E(BOND)=1122.859 E(ANGL)=833.293 | | E(DIHE)=628.591 E(IMPR)=124.408 E(VDW )=719.335 E(ELEC)=-15606.726 | | E(HARM)=763.111 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=20.003 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.713 E(kin)=83.566 temperature=5.892 | | Etotal =82.896 grad(E)=0.998 E(BOND)=57.412 E(ANGL)=44.863 | | E(DIHE)=1.839 E(IMPR)=1.514 E(VDW )=45.735 E(ELEC)=56.192 | | E(HARM)=11.996 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=2.808 | | 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)=-8762.315 E(kin)=2738.781 temperature=193.109 | | Etotal =-11501.095 grad(E)=22.437 E(BOND)=1094.249 E(ANGL)=816.223 | | E(DIHE)=631.260 E(IMPR)=121.788 E(VDW )=697.397 E(ELEC)=-15629.875 | | E(HARM)=744.739 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=18.050 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=472.632 E(kin)=193.916 temperature=13.673 | | Etotal =342.926 grad(E)=1.528 E(BOND)=88.850 E(ANGL)=72.132 | | E(DIHE)=2.542 E(IMPR)=5.794 E(VDW )=48.233 E(ELEC)=79.673 | | E(HARM)=178.053 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=2.903 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8655.447 E(kin)=2897.288 temperature=204.285 | | Etotal =-11552.736 grad(E)=21.722 E(BOND)=1070.769 E(ANGL)=789.177 | | E(DIHE)=631.920 E(IMPR)=121.943 E(VDW )=754.348 E(ELEC)=-15675.705 | | E(HARM)=733.294 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=17.980 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8586.940 E(kin)=2859.159 temperature=201.596 | | Etotal =-11446.098 grad(E)=22.739 E(BOND)=1108.480 E(ANGL)=834.441 | | E(DIHE)=630.040 E(IMPR)=126.348 E(VDW )=684.917 E(ELEC)=-15612.834 | | E(HARM)=760.546 E(CDIH)=4.338 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 50 steps ----------------------- | E(kin)+E(total)=35.616 E(kin)=59.428 temperature=4.190 | | Etotal =68.830 grad(E)=0.686 E(BOND)=49.063 E(ANGL)=32.676 | | E(DIHE)=1.924 E(IMPR)=4.208 E(VDW )=38.375 E(ELEC)=55.455 | | E(HARM)=17.690 E(CDIH)=1.626 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 200 steps ----------------------------- | E(kin)+E(total)=-8718.471 E(kin)=2768.875 temperature=195.231 | | Etotal =-11487.346 grad(E)=22.513 E(BOND)=1097.807 E(ANGL)=820.778 | | E(DIHE)=630.955 E(IMPR)=122.928 E(VDW )=694.277 E(ELEC)=-15625.615 | | E(HARM)=748.691 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=17.944 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=416.677 E(kin)=178.333 temperature=12.574 | | Etotal =299.917 grad(E)=1.373 E(BOND)=80.997 E(ANGL)=65.050 | | E(DIHE)=2.459 E(IMPR)=5.788 E(VDW )=46.284 E(ELEC)=74.727 | | E(HARM)=154.604 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=2.708 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23807 -22.31460 -2.89094 velocity [A/ps] : -0.00006 0.02067 0.00728 ang. mom. [amu A/ps] : 182096.80357 37810.17807 84118.03626 kin. ener. [Kcal/mol] : 0.13656 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: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1876 atoms have been selected out of 4758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23807 -22.31460 -2.89094 velocity [A/ps] : 0.00150 0.00660 -0.02226 ang. mom. [amu A/ps] : -86940.68862 70329.23054 -58830.87048 kin. ener. [Kcal/mol] : 0.15386 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23807 -22.31460 -2.89094 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)=-7870.861 E(kin)=4415.168 temperature=311.309 | | Etotal =-12286.030 grad(E)=21.324 E(BOND)=1070.769 E(ANGL)=789.177 | | E(DIHE)=631.920 E(IMPR)=121.943 E(VDW )=754.348 E(ELEC)=-15675.705 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=17.980 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5653.045 E(kin)=4121.394 temperature=290.595 | | Etotal =-9774.438 grad(E)=29.556 E(BOND)=1660.257 E(ANGL)=1222.693 | | E(DIHE)=636.612 E(IMPR)=153.553 E(VDW )=645.944 E(ELEC)=-15255.520 | | E(HARM)=1135.115 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=22.776 | | 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)=-6583.221 E(kin)=3890.699 temperature=274.329 | | Etotal =-10473.921 grad(E)=27.243 E(BOND)=1467.857 E(ANGL)=1085.419 | | E(DIHE)=633.702 E(IMPR)=133.801 E(VDW )=714.837 E(ELEC)=-15462.459 | | E(HARM)=925.492 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=21.274 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=749.718 E(kin)=209.316 temperature=14.759 | | Etotal =661.679 grad(E)=1.782 E(BOND)=119.712 E(ANGL)=108.955 | | E(DIHE)=1.679 E(IMPR)=12.152 E(VDW )=51.003 E(ELEC)=135.545 | | E(HARM)=392.397 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=2.528 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5688.645 E(kin)=4240.593 temperature=299.000 | | Etotal =-9929.238 grad(E)=29.657 E(BOND)=1635.851 E(ANGL)=1241.886 | | E(DIHE)=632.767 E(IMPR)=136.870 E(VDW )=812.479 E(ELEC)=-15505.070 | | E(HARM)=1091.768 E(CDIH)=6.301 E(NCS )=0.000 E(NOE )=17.908 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5660.355 E(kin)=4264.068 temperature=300.655 | | Etotal =-9924.423 grad(E)=28.843 E(BOND)=1601.500 E(ANGL)=1186.777 | | E(DIHE)=632.241 E(IMPR)=143.502 E(VDW )=722.636 E(ELEC)=-15344.051 | | E(HARM)=1104.384 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=22.651 | | 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)=16.732 E(kin)=88.077 temperature=6.210 | | Etotal =88.063 grad(E)=0.882 E(BOND)=64.604 E(ANGL)=59.453 | | E(DIHE)=3.763 E(IMPR)=6.089 E(VDW )=51.065 E(ELEC)=71.711 | | E(HARM)=24.207 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=2.565 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6121.788 E(kin)=4077.384 temperature=287.492 | | Etotal =-10199.172 grad(E)=28.043 E(BOND)=1534.678 E(ANGL)=1136.098 | | E(DIHE)=632.972 E(IMPR)=138.651 E(VDW )=718.737 E(ELEC)=-15403.255 | | E(HARM)=1014.938 E(CDIH)=6.047 E(NCS )=0.000 E(NOE )=21.962 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=702.922 E(kin)=246.245 temperature=17.362 | | Etotal =546.144 grad(E)=1.617 E(BOND)=117.121 E(ANGL)=101.347 | | E(DIHE)=3.004 E(IMPR)=10.766 E(VDW )=51.183 E(ELEC)=123.542 | | E(HARM)=292.030 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=2.638 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5742.451 E(kin)=4266.286 temperature=300.812 | | Etotal =-10008.736 grad(E)=28.397 E(BOND)=1564.076 E(ANGL)=1204.816 | | E(DIHE)=630.069 E(IMPR)=150.310 E(VDW )=714.274 E(ELEC)=-15424.131 | | E(HARM)=1127.043 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=21.981 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5747.504 E(kin)=4262.982 temperature=300.579 | | Etotal =-10010.486 grad(E)=28.637 E(BOND)=1586.818 E(ANGL)=1176.687 | | E(DIHE)=631.126 E(IMPR)=136.901 E(VDW )=766.646 E(ELEC)=-15418.321 | | E(HARM)=1083.308 E(CDIH)=6.575 E(NCS )=0.000 E(NOE )=19.774 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.366 E(kin)=75.819 temperature=5.346 | | Etotal =73.703 grad(E)=0.621 E(BOND)=61.918 E(ANGL)=46.813 | | E(DIHE)=1.138 E(IMPR)=6.648 E(VDW )=27.843 E(ELEC)=41.351 | | E(HARM)=21.705 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=2.072 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5997.027 E(kin)=4139.250 temperature=291.854 | | Etotal =-10136.277 grad(E)=28.241 E(BOND)=1552.058 E(ANGL)=1149.628 | | E(DIHE)=632.356 E(IMPR)=138.068 E(VDW )=734.707 E(ELEC)=-15408.277 | | E(HARM)=1037.728 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=21.233 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=600.650 E(kin)=223.596 temperature=15.766 | | Etotal =456.696 grad(E)=1.397 E(BOND)=105.010 E(ANGL)=89.130 | | E(DIHE)=2.684 E(IMPR)=9.627 E(VDW )=50.149 E(ELEC)=103.901 | | E(HARM)=240.936 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=2.671 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5832.544 E(kin)=4332.617 temperature=305.489 | | Etotal =-10165.161 grad(E)=28.093 E(BOND)=1533.617 E(ANGL)=1141.119 | | E(DIHE)=644.576 E(IMPR)=140.287 E(VDW )=806.591 E(ELEC)=-15504.380 | | E(HARM)=1039.832 E(CDIH)=6.630 E(NCS )=0.000 E(NOE )=26.567 | | 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)=-5774.442 E(kin)=4272.064 temperature=301.219 | | Etotal =-10046.506 grad(E)=28.568 E(BOND)=1577.046 E(ANGL)=1199.424 | | E(DIHE)=636.676 E(IMPR)=148.707 E(VDW )=723.834 E(ELEC)=-15442.677 | | E(HARM)=1082.838 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=21.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.817 E(kin)=52.977 temperature=3.735 | | Etotal =62.755 grad(E)=0.500 E(BOND)=57.385 E(ANGL)=30.529 | | E(DIHE)=4.630 E(IMPR)=3.241 E(VDW )=42.289 E(ELEC)=56.083 | | E(HARM)=28.210 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=2.834 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5941.381 E(kin)=4172.453 temperature=294.196 | | Etotal =-10113.834 grad(E)=28.323 E(BOND)=1558.305 E(ANGL)=1162.077 | | E(DIHE)=633.436 E(IMPR)=140.728 E(VDW )=731.988 E(ELEC)=-15416.877 | | E(HARM)=1049.006 E(CDIH)=6.202 E(NCS )=0.000 E(NOE )=21.301 | | E(COUP)=0.000 E(CARB)=0.000 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)=529.228 E(kin)=203.729 temperature=14.365 | | Etotal =398.653 grad(E)=1.243 E(BOND)=95.972 E(ANGL)=81.584 | | E(DIHE)=3.776 E(IMPR)=9.662 E(VDW )=48.533 E(ELEC)=95.419 | | E(HARM)=210.043 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=2.715 | | 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] : -11.23701 -22.31569 -2.88389 velocity [A/ps] : 0.01505 -0.01012 0.00490 ang. mom. [amu A/ps] :-277487.96594 180782.89823-121094.14842 kin. ener. [Kcal/mol] : 0.10031 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: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1876 atoms have been selected out of 4758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23701 -22.31569 -2.88389 velocity [A/ps] : 0.02128 0.01766 0.00821 ang. mom. [amu A/ps] : 15941.21521-269464.21928 -28353.08814 kin. ener. [Kcal/mol] : 0.23653 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23701 -22.31569 -2.88389 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)=-5586.101 E(kin)=5618.892 temperature=396.183 | | Etotal =-11204.993 grad(E)=27.599 E(BOND)=1533.617 E(ANGL)=1141.119 | | E(DIHE)=644.576 E(IMPR)=140.287 E(VDW )=806.591 E(ELEC)=-15504.380 | | E(HARM)=0.000 E(CDIH)=6.630 E(NCS )=0.000 E(NOE )=26.567 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2743.622 E(kin)=5542.610 temperature=390.804 | | Etotal =-8286.231 grad(E)=34.228 E(BOND)=2145.505 E(ANGL)=1538.306 | | E(DIHE)=651.464 E(IMPR)=146.980 E(VDW )=685.663 E(ELEC)=-14997.880 | | E(HARM)=1513.880 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=24.743 | | 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)=-3988.672 E(kin)=5207.386 temperature=367.168 | | Etotal =-9196.058 grad(E)=32.321 E(BOND)=1928.325 E(ANGL)=1433.160 | | E(DIHE)=647.280 E(IMPR)=145.161 E(VDW )=769.689 E(ELEC)=-15304.578 | | E(HARM)=1152.066 E(CDIH)=8.597 E(NCS )=0.000 E(NOE )=24.242 | | 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)=936.481 E(kin)=204.391 temperature=14.411 | | Etotal =842.419 grad(E)=1.576 E(BOND)=157.502 E(ANGL)=113.031 | | E(DIHE)=4.353 E(IMPR)=2.171 E(VDW )=62.867 E(ELEC)=196.521 | | E(HARM)=504.383 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=3.340 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2826.020 E(kin)=5719.017 temperature=403.242 | | Etotal =-8545.037 grad(E)=34.710 E(BOND)=2175.168 E(ANGL)=1576.941 | | E(DIHE)=646.216 E(IMPR)=148.992 E(VDW )=738.976 E(ELEC)=-15218.802 | | E(HARM)=1360.249 E(CDIH)=9.265 E(NCS )=0.000 E(NOE )=17.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2720.782 E(kin)=5692.540 temperature=401.375 | | Etotal =-8413.323 grad(E)=34.287 E(BOND)=2128.715 E(ANGL)=1548.712 | | E(DIHE)=646.284 E(IMPR)=151.003 E(VDW )=695.290 E(ELEC)=-15019.168 | | E(HARM)=1404.612 E(CDIH)=8.120 E(NCS )=0.000 E(NOE )=23.110 | | 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)=52.955 E(kin)=74.519 temperature=5.254 | | Etotal =100.231 grad(E)=0.535 E(BOND)=72.699 E(ANGL)=48.859 | | E(DIHE)=3.053 E(IMPR)=3.528 E(VDW )=14.992 E(ELEC)=81.431 | | E(HARM)=38.487 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=2.953 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3354.727 E(kin)=5449.963 temperature=384.272 | | Etotal =-8804.690 grad(E)=33.304 E(BOND)=2028.520 E(ANGL)=1490.936 | | E(DIHE)=646.782 E(IMPR)=148.082 E(VDW )=732.489 E(ELEC)=-15161.873 | | E(HARM)=1278.339 E(CDIH)=8.358 E(NCS )=0.000 E(NOE )=23.676 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=917.489 E(kin)=287.242 temperature=20.253 | | Etotal =716.259 grad(E)=1.534 E(BOND)=158.382 E(ANGL)=104.497 | | E(DIHE)=3.793 E(IMPR)=4.137 E(VDW )=58.926 E(ELEC)=207.341 | | E(HARM)=379.324 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=3.203 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2863.289 E(kin)=5554.528 temperature=391.644 | | Etotal =-8417.818 grad(E)=34.681 E(BOND)=2157.200 E(ANGL)=1559.785 | | E(DIHE)=645.379 E(IMPR)=158.768 E(VDW )=701.922 E(ELEC)=-15004.505 | | E(HARM)=1329.269 E(CDIH)=8.967 E(NCS )=0.000 E(NOE )=25.398 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2883.067 E(kin)=5674.439 temperature=400.099 | | Etotal =-8557.505 grad(E)=34.056 E(BOND)=2108.576 E(ANGL)=1514.797 | | E(DIHE)=647.613 E(IMPR)=144.643 E(VDW )=780.103 E(ELEC)=-15130.569 | | E(HARM)=1345.020 E(CDIH)=8.297 E(NCS )=0.000 E(NOE )=24.015 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.047 E(kin)=70.121 temperature=4.944 | | Etotal =68.281 grad(E)=0.508 E(BOND)=81.520 E(ANGL)=41.150 | | E(DIHE)=2.212 E(IMPR)=7.559 E(VDW )=35.595 E(ELEC)=65.884 | | E(HARM)=14.248 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=3.754 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3197.507 E(kin)=5524.788 temperature=389.547 | | Etotal =-8722.295 grad(E)=33.555 E(BOND)=2055.205 E(ANGL)=1498.889 | | E(DIHE)=647.059 E(IMPR)=146.936 E(VDW )=748.361 E(ELEC)=-15151.438 | | E(HARM)=1300.566 E(CDIH)=8.338 E(NCS )=0.000 E(NOE )=23.789 | | 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 150 steps ----------------------- | E(kin)+E(total)=781.475 E(kin)=260.465 temperature=18.365 | | Etotal =597.620 grad(E)=1.334 E(BOND)=142.698 E(ANGL)=89.279 | | E(DIHE)=3.373 E(IMPR)=5.752 E(VDW )=56.930 E(ELEC)=174.140 | | E(HARM)=311.416 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=3.400 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2911.081 E(kin)=5871.661 temperature=414.005 | | Etotal =-8782.742 grad(E)=32.887 E(BOND)=1913.734 E(ANGL)=1472.624 | | E(DIHE)=652.289 E(IMPR)=158.495 E(VDW )=746.338 E(ELEC)=-15033.225 | | E(HARM)=1277.782 E(CDIH)=6.586 E(NCS )=0.000 E(NOE )=22.635 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2825.282 E(kin)=5687.406 temperature=401.013 | | Etotal =-8512.688 grad(E)=34.090 E(BOND)=2097.248 E(ANGL)=1523.969 | | E(DIHE)=650.345 E(IMPR)=162.223 E(VDW )=714.436 E(ELEC)=-15065.614 | | E(HARM)=1369.709 E(CDIH)=9.903 E(NCS )=0.000 E(NOE )=25.094 | | 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)=31.998 E(kin)=68.584 temperature=4.836 | | Etotal =83.195 grad(E)=0.446 E(BOND)=88.808 E(ANGL)=31.101 | | E(DIHE)=3.135 E(IMPR)=4.835 E(VDW )=14.782 E(ELEC)=66.532 | | E(HARM)=50.011 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=2.955 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3104.451 E(kin)=5565.443 temperature=392.414 | | Etotal =-8669.894 grad(E)=33.689 E(BOND)=2065.716 E(ANGL)=1505.159 | | E(DIHE)=647.880 E(IMPR)=150.758 E(VDW )=739.879 E(ELEC)=-15129.982 | | E(HARM)=1317.852 E(CDIH)=8.729 E(NCS )=0.000 E(NOE )=24.115 | | 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 200 steps ----------------------- | E(kin)+E(total)=695.889 E(kin)=238.780 temperature=16.836 | | Etotal =527.096 grad(E)=1.199 E(BOND)=132.571 E(ANGL)=79.610 | | E(DIHE)=3.607 E(IMPR)=8.630 E(VDW )=51.973 E(ELEC)=158.844 | | E(HARM)=272.501 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=3.343 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23194 -22.31824 -2.88808 velocity [A/ps] : 0.05311 -0.02993 -0.03807 ang. mom. [amu A/ps] :-201706.50887 93159.32513 29041.57313 kin. ener. [Kcal/mol] : 1.46851 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: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1876 atoms have been selected out of 4758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23194 -22.31824 -2.88808 velocity [A/ps] : 0.00934 0.00524 -0.01276 ang. mom. [amu A/ps] : 25663.52340 2363.77653 135653.45920 kin. ener. [Kcal/mol] : 0.07894 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23194 -22.31824 -2.88808 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)=-2906.536 E(kin)=7153.988 temperature=504.421 | | Etotal =-10060.524 grad(E)=32.425 E(BOND)=1913.734 E(ANGL)=1472.624 | | E(DIHE)=652.289 E(IMPR)=158.495 E(VDW )=746.338 E(ELEC)=-15033.225 | | E(HARM)=0.000 E(CDIH)=6.586 E(NCS )=0.000 E(NOE )=22.635 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=278.077 E(kin)=6935.079 temperature=488.986 | | Etotal =-6657.002 grad(E)=38.689 E(BOND)=2582.957 E(ANGL)=1932.974 | | E(DIHE)=652.817 E(IMPR)=198.056 E(VDW )=516.636 E(ELEC)=-14429.120 | | E(HARM)=1859.411 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=23.028 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1140.464 E(kin)=6565.758 temperature=462.945 | | Etotal =-7706.222 grad(E)=36.660 E(BOND)=2349.582 E(ANGL)=1782.254 | | E(DIHE)=650.433 E(IMPR)=176.698 E(VDW )=681.846 E(ELEC)=-14788.440 | | E(HARM)=1403.676 E(CDIH)=11.433 E(NCS )=0.000 E(NOE )=26.296 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1080.484 E(kin)=247.846 temperature=17.475 | | Etotal =989.223 grad(E)=1.615 E(BOND)=177.050 E(ANGL)=114.237 | | E(DIHE)=3.037 E(IMPR)=11.176 E(VDW )=107.996 E(ELEC)=226.620 | | E(HARM)=628.423 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=2.677 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=98.495 E(kin)=7036.097 temperature=496.108 | | Etotal =-6937.602 grad(E)=39.142 E(BOND)=2620.797 E(ANGL)=2074.030 | | E(DIHE)=652.274 E(IMPR)=173.409 E(VDW )=806.617 E(ELEC)=-14960.873 | | E(HARM)=1647.793 E(CDIH)=13.616 E(NCS )=0.000 E(NOE )=34.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=238.776 E(kin)=7125.468 temperature=502.410 | | Etotal =-6886.692 grad(E)=38.545 E(BOND)=2570.154 E(ANGL)=1945.639 | | E(DIHE)=650.012 E(IMPR)=177.685 E(VDW )=648.483 E(ELEC)=-14603.573 | | E(HARM)=1684.355 E(CDIH)=12.143 E(NCS )=0.000 E(NOE )=28.409 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.848 E(kin)=73.182 temperature=5.160 | | Etotal =125.826 grad(E)=0.422 E(BOND)=90.103 E(ANGL)=56.338 | | E(DIHE)=2.049 E(IMPR)=8.646 E(VDW )=90.908 E(ELEC)=143.425 | | E(HARM)=71.673 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=2.714 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-450.844 E(kin)=6845.613 temperature=482.678 | | Etotal =-7296.457 grad(E)=37.602 E(BOND)=2459.868 E(ANGL)=1863.947 | | E(DIHE)=650.223 E(IMPR)=177.191 E(VDW )=665.164 E(ELEC)=-14696.006 | | E(HARM)=1544.015 E(CDIH)=11.788 E(NCS )=0.000 E(NOE )=27.352 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1031.359 E(kin)=334.231 temperature=23.566 | | Etotal =815.540 grad(E)=1.510 E(BOND)=178.594 E(ANGL)=121.597 | | E(DIHE)=2.599 E(IMPR)=10.004 E(VDW )=101.203 E(ELEC)=210.969 | | E(HARM)=468.744 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=2.895 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=10.570 E(kin)=7019.720 temperature=494.954 | | Etotal =-7009.149 grad(E)=38.649 E(BOND)=2527.459 E(ANGL)=1936.932 | | E(DIHE)=655.805 E(IMPR)=171.758 E(VDW )=729.857 E(ELEC)=-14693.232 | | E(HARM)=1623.092 E(CDIH)=10.506 E(NCS )=0.000 E(NOE )=28.674 | | 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)=8.103 E(kin)=7103.911 temperature=500.890 | | Etotal =-7095.808 grad(E)=38.248 E(BOND)=2529.337 E(ANGL)=1911.553 | | E(DIHE)=651.908 E(IMPR)=175.284 E(VDW )=737.960 E(ELEC)=-14795.398 | | E(HARM)=1652.218 E(CDIH)=12.360 E(NCS )=0.000 E(NOE )=28.971 | | 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)=39.812 E(kin)=69.522 temperature=4.902 | | Etotal =69.506 grad(E)=0.534 E(BOND)=82.369 E(ANGL)=52.163 | | E(DIHE)=2.407 E(IMPR)=8.707 E(VDW )=63.424 E(ELEC)=113.827 | | E(HARM)=29.215 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=7.295 | | E(COUP)=0.000 E(CARB)=0.000 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)=-297.862 E(kin)=6931.713 temperature=488.748 | | Etotal =-7229.574 grad(E)=37.818 E(BOND)=2483.024 E(ANGL)=1879.815 | | E(DIHE)=650.785 E(IMPR)=176.556 E(VDW )=689.430 E(ELEC)=-14729.137 | | E(HARM)=1580.083 E(CDIH)=11.979 E(NCS )=0.000 E(NOE )=27.892 | | 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 150 steps ----------------------- | E(kin)+E(total)=869.753 E(kin)=301.514 temperature=21.259 | | Etotal =673.766 grad(E)=1.307 E(BOND)=156.837 E(ANGL)=106.150 | | E(DIHE)=2.658 E(IMPR)=9.633 E(VDW )=96.677 E(ELEC)=190.226 | | E(HARM)=386.480 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=4.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27.819 E(kin)=7308.045 temperature=515.283 | | Etotal =-7280.226 grad(E)=37.355 E(BOND)=2393.970 E(ANGL)=1844.490 | | E(DIHE)=657.649 E(IMPR)=173.897 E(VDW )=704.986 E(ELEC)=-14727.621 | | E(HARM)=1625.677 E(CDIH)=16.508 E(NCS )=0.000 E(NOE )=30.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=30.274 E(kin)=7094.219 temperature=500.206 | | Etotal =-7063.945 grad(E)=38.315 E(BOND)=2526.826 E(ANGL)=1904.379 | | E(DIHE)=655.320 E(IMPR)=179.614 E(VDW )=702.446 E(ELEC)=-14745.579 | | E(HARM)=1670.852 E(CDIH)=12.242 E(NCS )=0.000 E(NOE )=29.955 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.553 E(kin)=68.778 temperature=4.849 | | Etotal =70.081 grad(E)=0.522 E(BOND)=92.589 E(ANGL)=52.698 | | E(DIHE)=4.394 E(IMPR)=5.887 E(VDW )=31.778 E(ELEC)=72.719 | | E(HARM)=29.729 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=5.855 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-215.828 E(kin)=6972.339 temperature=491.613 | | Etotal =-7188.167 grad(E)=37.942 E(BOND)=2493.975 E(ANGL)=1885.956 | | E(DIHE)=651.918 E(IMPR)=177.320 E(VDW )=692.684 E(ELEC)=-14733.248 | | E(HARM)=1602.775 E(CDIH)=12.045 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=766.569 E(kin)=272.612 temperature=19.222 | | Etotal =588.933 grad(E)=1.181 E(BOND)=144.746 E(ANGL)=96.220 | | E(DIHE)=3.739 E(IMPR)=8.945 E(VDW )=85.405 E(ELEC)=168.856 | | E(HARM)=337.329 E(CDIH)=3.747 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 velocity [A/ps] : -0.04465 -0.06069 0.00518 ang. mom. [amu A/ps] : 47816.45793 16223.40933 -60494.45571 kin. ener. [Kcal/mol] : 1.62164 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: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4758 SELRPN: 0 atoms have been selected out of 4758 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 velocity [A/ps] : -0.05990 -0.00157 -0.01932 ang. mom. [amu A/ps] : -42388.18922-119223.61041-357185.33123 kin. ener. [Kcal/mol] : 1.12674 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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 12478 exclusions, 4287 interactions(1-4) and 8191 GB exclusions NBONDS: found 465848 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)=-512.061 E(kin)=7078.544 temperature=499.101 | | Etotal =-7590.606 grad(E)=36.899 E(BOND)=2393.970 E(ANGL)=1844.490 | | E(DIHE)=1972.946 E(IMPR)=173.897 E(VDW )=704.986 E(ELEC)=-14727.621 | | E(HARM)=0.000 E(CDIH)=16.508 E(NCS )=0.000 E(NOE )=30.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-292.388 E(kin)=7093.375 temperature=500.147 | | Etotal =-7385.763 grad(E)=37.408 E(BOND)=2329.251 E(ANGL)=2050.875 | | E(DIHE)=1649.890 E(IMPR)=192.803 E(VDW )=577.360 E(ELEC)=-14237.905 | | E(HARM)=0.000 E(CDIH)=12.620 E(NCS )=0.000 E(NOE )=39.343 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-307.524 E(kin)=7065.641 temperature=498.191 | | Etotal =-7373.164 grad(E)=37.191 E(BOND)=2426.400 E(ANGL)=1981.732 | | E(DIHE)=1784.235 E(IMPR)=193.281 E(VDW )=709.453 E(ELEC)=-14509.941 | | E(HARM)=0.000 E(CDIH)=12.170 E(NCS )=0.000 E(NOE )=29.504 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.841 E(kin)=81.867 temperature=5.772 | | Etotal =108.554 grad(E)=0.401 E(BOND)=78.783 E(ANGL)=66.129 | | E(DIHE)=92.438 E(IMPR)=7.166 E(VDW )=73.075 E(ELEC)=152.764 | | E(HARM)=0.000 E(CDIH)=3.088 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 466800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-545.301 E(kin)=7025.222 temperature=495.342 | | Etotal =-7570.523 grad(E)=37.760 E(BOND)=2343.447 E(ANGL)=2100.496 | | E(DIHE)=1596.515 E(IMPR)=196.357 E(VDW )=355.276 E(ELEC)=-14216.844 | | E(HARM)=0.000 E(CDIH)=13.962 E(NCS )=0.000 E(NOE )=40.269 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-436.339 E(kin)=7123.088 temperature=502.242 | | Etotal =-7559.426 grad(E)=36.997 E(BOND)=2389.722 E(ANGL)=2023.276 | | E(DIHE)=1610.041 E(IMPR)=192.584 E(VDW )=410.168 E(ELEC)=-14242.862 | | E(HARM)=0.000 E(CDIH)=14.392 E(NCS )=0.000 E(NOE )=43.253 | | 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)=81.639 E(kin)=65.039 temperature=4.586 | | Etotal =98.945 grad(E)=0.502 E(BOND)=72.684 E(ANGL)=46.505 | | E(DIHE)=15.857 E(IMPR)=10.366 E(VDW )=61.097 E(ELEC)=50.662 | | E(HARM)=0.000 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=7.289 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-371.931 E(kin)=7094.364 temperature=500.217 | | Etotal =-7466.295 grad(E)=37.094 E(BOND)=2408.061 E(ANGL)=2002.504 | | E(DIHE)=1697.138 E(IMPR)=192.932 E(VDW )=559.811 E(ELEC)=-14376.401 | | E(HARM)=0.000 E(CDIH)=13.281 E(NCS )=0.000 E(NOE )=36.379 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.307 E(kin)=79.317 temperature=5.593 | | Etotal =139.501 grad(E)=0.464 E(BOND)=77.982 E(ANGL)=60.822 | | E(DIHE)=109.471 E(IMPR)=8.918 E(VDW )=164.102 E(ELEC)=175.455 | | E(HARM)=0.000 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=9.116 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-729.885 E(kin)=7150.001 temperature=504.140 | | Etotal =-7879.886 grad(E)=36.765 E(BOND)=2190.797 E(ANGL)=2119.041 | | E(DIHE)=1568.405 E(IMPR)=213.656 E(VDW )=497.144 E(ELEC)=-14540.814 | | E(HARM)=0.000 E(CDIH)=31.177 E(NCS )=0.000 E(NOE )=40.708 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-692.400 E(kin)=7115.538 temperature=501.710 | | Etotal =-7807.938 grad(E)=36.664 E(BOND)=2349.013 E(ANGL)=2042.058 | | E(DIHE)=1581.553 E(IMPR)=203.755 E(VDW )=408.053 E(ELEC)=-14451.601 | | E(HARM)=0.000 E(CDIH)=17.253 E(NCS )=0.000 E(NOE )=41.976 | | 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)=52.422 E(kin)=69.532 temperature=4.903 | | Etotal =74.893 grad(E)=0.585 E(BOND)=72.050 E(ANGL)=51.047 | | E(DIHE)=12.975 E(IMPR)=6.362 E(VDW )=63.860 E(ELEC)=105.208 | | E(HARM)=0.000 E(CDIH)=6.305 E(NCS )=0.000 E(NOE )=4.458 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-478.754 E(kin)=7101.422 temperature=500.714 | | Etotal =-7580.176 grad(E)=36.951 E(BOND)=2388.378 E(ANGL)=2015.689 | | E(DIHE)=1658.610 E(IMPR)=196.540 E(VDW )=509.225 E(ELEC)=-14401.468 | | E(HARM)=0.000 E(CDIH)=14.605 E(NCS )=0.000 E(NOE )=38.245 | | 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 150 steps ----------------------- | E(kin)+E(total)=180.560 E(kin)=76.846 temperature=5.418 | | Etotal =201.943 grad(E)=0.546 E(BOND)=80.990 E(ANGL)=60.683 | | E(DIHE)=104.949 E(IMPR)=9.620 E(VDW )=156.301 E(ELEC)=159.591 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=8.305 | | 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 474407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-855.716 E(kin)=7115.204 temperature=501.686 | | Etotal =-7970.920 grad(E)=36.462 E(BOND)=2285.707 E(ANGL)=2025.655 | | E(DIHE)=1553.523 E(IMPR)=221.602 E(VDW )=539.315 E(ELEC)=-14650.877 | | E(HARM)=0.000 E(CDIH)=22.666 E(NCS )=0.000 E(NOE )=31.488 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-816.027 E(kin)=7105.865 temperature=501.028 | | Etotal =-7921.892 grad(E)=36.566 E(BOND)=2344.420 E(ANGL)=2045.752 | | E(DIHE)=1555.927 E(IMPR)=209.619 E(VDW )=550.117 E(ELEC)=-14685.698 | | E(HARM)=0.000 E(CDIH)=19.891 E(NCS )=0.000 E(NOE )=38.079 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.255 E(kin)=51.152 temperature=3.607 | | Etotal =57.499 grad(E)=0.442 E(BOND)=66.718 E(ANGL)=42.749 | | E(DIHE)=8.073 E(IMPR)=5.522 E(VDW )=21.802 E(ELEC)=64.396 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=5.689 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-563.072 E(kin)=7102.533 temperature=500.793 | | Etotal =-7665.605 grad(E)=36.854 E(BOND)=2377.389 E(ANGL)=2023.205 | | E(DIHE)=1632.939 E(IMPR)=199.810 E(VDW )=519.448 E(ELEC)=-14472.525 | | E(HARM)=0.000 E(CDIH)=15.927 E(NCS )=0.000 E(NOE )=38.203 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=214.497 E(kin)=71.322 temperature=5.029 | | Etotal =230.882 grad(E)=0.548 E(BOND)=79.967 E(ANGL)=58.208 | | E(DIHE)=101.262 E(IMPR)=10.445 E(VDW )=136.949 E(ELEC)=187.846 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=7.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-934.857 E(kin)=7127.494 temperature=502.553 | | Etotal =-8062.351 grad(E)=35.861 E(BOND)=2290.877 E(ANGL)=2047.912 | | E(DIHE)=1545.673 E(IMPR)=230.333 E(VDW )=412.859 E(ELEC)=-14656.265 | | E(HARM)=0.000 E(CDIH)=21.391 E(NCS )=0.000 E(NOE )=44.869 | | 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)=-865.007 E(kin)=7099.801 temperature=500.600 | | Etotal =-7964.808 grad(E)=36.506 E(BOND)=2334.820 E(ANGL)=2068.289 | | E(DIHE)=1556.084 E(IMPR)=226.453 E(VDW )=523.398 E(ELEC)=-14732.224 | | E(HARM)=0.000 E(CDIH)=17.417 E(NCS )=0.000 E(NOE )=40.955 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.972 E(kin)=48.558 temperature=3.424 | | Etotal =61.243 grad(E)=0.422 E(BOND)=58.332 E(ANGL)=51.508 | | E(DIHE)=9.909 E(IMPR)=9.848 E(VDW )=36.536 E(ELEC)=60.740 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=5.818 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-623.459 E(kin)=7101.986 temperature=500.754 | | Etotal =-7725.446 grad(E)=36.785 E(BOND)=2368.875 E(ANGL)=2032.221 | | E(DIHE)=1617.568 E(IMPR)=205.138 E(VDW )=520.238 E(ELEC)=-14524.465 | | E(HARM)=0.000 E(CDIH)=16.225 E(NCS )=0.000 E(NOE )=38.754 | | E(COUP)=0.000 E(CARB)=0.000 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)=227.046 E(kin)=67.396 temperature=4.752 | | Etotal =240.248 grad(E)=0.544 E(BOND)=78.014 E(ANGL)=59.719 | | E(DIHE)=95.749 E(IMPR)=14.841 E(VDW )=123.586 E(ELEC)=199.394 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=7.473 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-959.125 E(kin)=7138.885 temperature=503.356 | | Etotal =-8098.011 grad(E)=35.764 E(BOND)=2329.530 E(ANGL)=1984.007 | | E(DIHE)=1562.432 E(IMPR)=249.222 E(VDW )=419.094 E(ELEC)=-14695.642 | | E(HARM)=0.000 E(CDIH)=16.122 E(NCS )=0.000 E(NOE )=37.225 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-940.885 E(kin)=7094.371 temperature=500.217 | | Etotal =-8035.256 grad(E)=36.325 E(BOND)=2315.900 E(ANGL)=2060.154 | | E(DIHE)=1545.594 E(IMPR)=236.880 E(VDW )=388.572 E(ELEC)=-14632.338 | | E(HARM)=0.000 E(CDIH)=14.835 E(NCS )=0.000 E(NOE )=35.146 | | 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)=26.502 E(kin)=47.341 temperature=3.338 | | Etotal =56.908 grad(E)=0.478 E(BOND)=54.247 E(ANGL)=50.870 | | E(DIHE)=9.108 E(IMPR)=12.713 E(VDW )=21.970 E(ELEC)=51.701 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=3.168 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-676.364 E(kin)=7100.717 temperature=500.665 | | Etotal =-7777.081 grad(E)=36.708 E(BOND)=2360.046 E(ANGL)=2036.877 | | E(DIHE)=1605.572 E(IMPR)=210.429 E(VDW )=498.293 E(ELEC)=-14542.444 | | E(HARM)=0.000 E(CDIH)=15.993 E(NCS )=0.000 E(NOE )=38.152 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=238.893 E(kin)=64.551 temperature=4.551 | | Etotal =248.937 grad(E)=0.560 E(BOND)=77.149 E(ANGL)=59.259 | | E(DIHE)=91.505 E(IMPR)=18.719 E(VDW )=123.354 E(ELEC)=187.598 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=7.073 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 489240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1115.836 E(kin)=7131.422 temperature=502.830 | | Etotal =-8247.258 grad(E)=36.098 E(BOND)=2332.588 E(ANGL)=1987.717 | | E(DIHE)=1528.571 E(IMPR)=230.898 E(VDW )=465.241 E(ELEC)=-14847.841 | | E(HARM)=0.000 E(CDIH)=12.673 E(NCS )=0.000 E(NOE )=42.894 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1051.540 E(kin)=7111.607 temperature=501.432 | | Etotal =-8163.147 grad(E)=36.225 E(BOND)=2309.371 E(ANGL)=2019.948 | | E(DIHE)=1558.192 E(IMPR)=243.254 E(VDW )=485.952 E(ELEC)=-14834.475 | | E(HARM)=0.000 E(CDIH)=15.847 E(NCS )=0.000 E(NOE )=38.765 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.488 E(kin)=39.034 temperature=2.752 | | Etotal =63.225 grad(E)=0.289 E(BOND)=59.472 E(ANGL)=46.705 | | E(DIHE)=14.142 E(IMPR)=10.241 E(VDW )=53.504 E(ELEC)=87.120 | | E(HARM)=0.000 E(CDIH)=4.559 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 350 steps ----------------------------- | E(kin)+E(total)=-729.960 E(kin)=7102.273 temperature=500.774 | | Etotal =-7832.233 grad(E)=36.639 E(BOND)=2352.807 E(ANGL)=2034.458 | | E(DIHE)=1598.804 E(IMPR)=215.118 E(VDW )=496.530 E(ELEC)=-14584.163 | | E(HARM)=0.000 E(CDIH)=15.972 E(NCS )=0.000 E(NOE )=38.240 | | E(COUP)=0.000 E(CARB)=0.000 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)=258.118 E(kin)=61.674 temperature=4.349 | | Etotal =268.214 grad(E)=0.556 E(BOND)=76.951 E(ANGL)=57.937 | | E(DIHE)=86.490 E(IMPR)=21.149 E(VDW )=116.060 E(ELEC)=204.188 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=6.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1125.740 E(kin)=7120.270 temperature=502.043 | | Etotal =-8246.010 grad(E)=36.157 E(BOND)=2330.069 E(ANGL)=2089.449 | | E(DIHE)=1578.445 E(IMPR)=220.965 E(VDW )=519.068 E(ELEC)=-15028.422 | | E(HARM)=0.000 E(CDIH)=15.994 E(NCS )=0.000 E(NOE )=28.422 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1085.498 E(kin)=7092.577 temperature=500.091 | | Etotal =-8178.075 grad(E)=36.226 E(BOND)=2303.663 E(ANGL)=2039.370 | | E(DIHE)=1554.009 E(IMPR)=226.493 E(VDW )=520.205 E(ELEC)=-14868.712 | | E(HARM)=0.000 E(CDIH)=17.452 E(NCS )=0.000 E(NOE )=29.445 | | 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)=24.519 E(kin)=59.330 temperature=4.183 | | Etotal =63.272 grad(E)=0.448 E(BOND)=50.670 E(ANGL)=49.057 | | E(DIHE)=14.846 E(IMPR)=4.691 E(VDW )=35.066 E(ELEC)=75.278 | | E(HARM)=0.000 E(CDIH)=4.570 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 400 steps ----------------------------- | E(kin)+E(total)=-774.402 E(kin)=7101.061 temperature=500.689 | | Etotal =-7875.463 grad(E)=36.587 E(BOND)=2346.664 E(ANGL)=2035.072 | | E(DIHE)=1593.204 E(IMPR)=216.540 E(VDW )=499.490 E(ELEC)=-14619.731 | | E(HARM)=0.000 E(CDIH)=16.157 E(NCS )=0.000 E(NOE )=37.140 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=268.696 E(kin)=61.470 temperature=4.334 | | Etotal =276.638 grad(E)=0.561 E(BOND)=75.937 E(ANGL)=56.926 | | E(DIHE)=82.416 E(IMPR)=20.206 E(VDW )=109.550 E(ELEC)=214.582 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=7.279 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 502011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1219.900 E(kin)=7137.176 temperature=503.235 | | Etotal =-8357.076 grad(E)=36.212 E(BOND)=2315.630 E(ANGL)=2014.714 | | E(DIHE)=1496.688 E(IMPR)=204.973 E(VDW )=351.799 E(ELEC)=-14801.658 | | E(HARM)=0.000 E(CDIH)=22.091 E(NCS )=0.000 E(NOE )=38.689 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1199.847 E(kin)=7104.939 temperature=500.962 | | Etotal =-8304.786 grad(E)=36.091 E(BOND)=2290.890 E(ANGL)=2050.565 | | E(DIHE)=1530.233 E(IMPR)=206.416 E(VDW )=423.744 E(ELEC)=-14859.971 | | E(HARM)=0.000 E(CDIH)=14.161 E(NCS )=0.000 E(NOE )=39.176 | | 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)=33.362 E(kin)=44.576 temperature=3.143 | | Etotal =48.976 grad(E)=0.306 E(BOND)=48.798 E(ANGL)=41.774 | | E(DIHE)=22.701 E(IMPR)=6.622 E(VDW )=55.974 E(ELEC)=97.274 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=5.563 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-821.674 E(kin)=7101.492 temperature=500.719 | | Etotal =-7923.166 grad(E)=36.532 E(BOND)=2340.467 E(ANGL)=2036.794 | | E(DIHE)=1586.208 E(IMPR)=215.415 E(VDW )=491.074 E(ELEC)=-14646.425 | | E(HARM)=0.000 E(CDIH)=15.935 E(NCS )=0.000 E(NOE )=37.367 | | 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 450 steps ----------------------- | E(kin)+E(total)=286.664 E(kin)=59.841 temperature=4.219 | | Etotal =294.103 grad(E)=0.561 E(BOND)=75.482 E(ANGL)=55.661 | | E(DIHE)=80.540 E(IMPR)=19.440 E(VDW )=107.622 E(ELEC)=218.359 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=7.137 | | 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 508389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1319.793 E(kin)=7048.667 temperature=496.995 | | Etotal =-8368.459 grad(E)=35.876 E(BOND)=2326.826 E(ANGL)=2003.530 | | E(DIHE)=1524.058 E(IMPR)=249.316 E(VDW )=413.753 E(ELEC)=-14931.073 | | E(HARM)=0.000 E(CDIH)=10.759 E(NCS )=0.000 E(NOE )=34.372 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1257.554 E(kin)=7099.759 temperature=500.597 | | Etotal =-8357.313 grad(E)=36.108 E(BOND)=2282.328 E(ANGL)=2030.666 | | E(DIHE)=1501.183 E(IMPR)=215.438 E(VDW )=362.824 E(ELEC)=-14807.452 | | E(HARM)=0.000 E(CDIH)=15.856 E(NCS )=0.000 E(NOE )=41.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.840 E(kin)=42.280 temperature=2.981 | | Etotal =49.828 grad(E)=0.223 E(BOND)=53.652 E(ANGL)=28.475 | | E(DIHE)=10.846 E(IMPR)=14.064 E(VDW )=20.648 E(ELEC)=52.944 | | E(HARM)=0.000 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=4.413 | | E(COUP)=0.000 E(CARB)=0.000 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)=-865.262 E(kin)=7101.319 temperature=500.707 | | Etotal =-7966.581 grad(E)=36.490 E(BOND)=2334.653 E(ANGL)=2036.181 | | E(DIHE)=1577.705 E(IMPR)=215.417 E(VDW )=478.249 E(ELEC)=-14662.527 | | E(HARM)=0.000 E(CDIH)=15.928 E(NCS )=0.000 E(NOE )=37.814 | | E(COUP)=0.000 E(CARB)=0.000 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)=301.895 E(kin)=58.326 temperature=4.112 | | Etotal =308.316 grad(E)=0.551 E(BOND)=75.629 E(ANGL)=53.598 | | E(DIHE)=80.625 E(IMPR)=18.971 E(VDW )=109.303 E(ELEC)=213.370 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=7.043 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 515076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1440.950 E(kin)=7094.057 temperature=500.195 | | Etotal =-8535.008 grad(E)=35.686 E(BOND)=2240.687 E(ANGL)=2007.176 | | E(DIHE)=1511.910 E(IMPR)=229.778 E(VDW )=412.562 E(ELEC)=-14988.025 | | E(HARM)=0.000 E(CDIH)=18.415 E(NCS )=0.000 E(NOE )=32.490 | | 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)=-1357.781 E(kin)=7107.457 temperature=501.140 | | Etotal =-8465.238 grad(E)=36.041 E(BOND)=2282.240 E(ANGL)=1981.664 | | E(DIHE)=1523.836 E(IMPR)=229.079 E(VDW )=458.434 E(ELEC)=-14993.541 | | E(HARM)=0.000 E(CDIH)=13.473 E(NCS )=0.000 E(NOE )=39.577 | | 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 50 steps ----------------------- | E(kin)+E(total)=49.350 E(kin)=40.774 temperature=2.875 | | Etotal =65.163 grad(E)=0.261 E(BOND)=54.082 E(ANGL)=35.040 | | E(DIHE)=5.775 E(IMPR)=8.950 E(VDW )=30.773 E(ELEC)=58.388 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=8.808 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-910.037 E(kin)=7101.877 temperature=500.746 | | Etotal =-8011.913 grad(E)=36.449 E(BOND)=2329.888 E(ANGL)=2031.225 | | E(DIHE)=1572.808 E(IMPR)=216.659 E(VDW )=476.447 E(ELEC)=-14692.619 | | E(HARM)=0.000 E(CDIH)=15.704 E(NCS )=0.000 E(NOE )=37.975 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=321.130 E(kin)=56.981 temperature=4.018 | | Etotal =327.648 grad(E)=0.547 E(BOND)=75.450 E(ANGL)=54.487 | | E(DIHE)=78.436 E(IMPR)=18.705 E(VDW )=104.784 E(ELEC)=225.285 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=7.239 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 520466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1377.058 E(kin)=7029.239 temperature=495.625 | | Etotal =-8406.297 grad(E)=36.345 E(BOND)=2382.959 E(ANGL)=2029.152 | | E(DIHE)=1534.364 E(IMPR)=226.290 E(VDW )=417.990 E(ELEC)=-15053.580 | | E(HARM)=0.000 E(CDIH)=19.315 E(NCS )=0.000 E(NOE )=37.214 | | 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)=-1370.223 E(kin)=7083.774 temperature=499.470 | | Etotal =-8453.997 grad(E)=35.931 E(BOND)=2270.294 E(ANGL)=2043.361 | | E(DIHE)=1521.775 E(IMPR)=228.489 E(VDW )=457.679 E(ELEC)=-15018.614 | | E(HARM)=0.000 E(CDIH)=12.781 E(NCS )=0.000 E(NOE )=30.238 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.756 E(kin)=42.573 temperature=3.002 | | Etotal =40.411 grad(E)=0.252 E(BOND)=60.303 E(ANGL)=31.991 | | E(DIHE)=6.346 E(IMPR)=10.102 E(VDW )=34.945 E(ELEC)=46.200 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=6.741 | | E(COUP)=0.000 E(CARB)=0.000 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)=-948.385 E(kin)=7100.368 temperature=500.640 | | Etotal =-8048.753 grad(E)=36.406 E(BOND)=2324.922 E(ANGL)=2032.236 | | E(DIHE)=1568.555 E(IMPR)=217.645 E(VDW )=474.883 E(ELEC)=-14719.786 | | E(HARM)=0.000 E(CDIH)=15.461 E(NCS )=0.000 E(NOE )=37.330 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=332.798 E(kin)=56.146 temperature=3.959 | | Etotal =336.857 grad(E)=0.548 E(BOND)=76.110 E(ANGL)=53.085 | | E(DIHE)=76.432 E(IMPR)=18.437 E(VDW )=100.962 E(ELEC)=234.136 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=7.509 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 526556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1451.856 E(kin)=7107.338 temperature=501.131 | | Etotal =-8559.194 grad(E)=36.051 E(BOND)=2330.219 E(ANGL)=1989.962 | | E(DIHE)=1518.914 E(IMPR)=233.144 E(VDW )=381.155 E(ELEC)=-15070.965 | | E(HARM)=0.000 E(CDIH)=15.672 E(NCS )=0.000 E(NOE )=42.705 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1469.654 E(kin)=7101.901 temperature=500.748 | | Etotal =-8571.555 grad(E)=35.814 E(BOND)=2268.580 E(ANGL)=2022.537 | | E(DIHE)=1531.801 E(IMPR)=215.421 E(VDW )=351.544 E(ELEC)=-15013.640 | | E(HARM)=0.000 E(CDIH)=16.264 E(NCS )=0.000 E(NOE )=35.939 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.482 E(kin)=44.730 temperature=3.154 | | Etotal =44.813 grad(E)=0.221 E(BOND)=53.990 E(ANGL)=35.976 | | E(DIHE)=7.614 E(IMPR)=9.591 E(VDW )=26.125 E(ELEC)=37.393 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=5.558 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-988.483 E(kin)=7100.486 temperature=500.648 | | Etotal =-8088.969 grad(E)=36.360 E(BOND)=2320.588 E(ANGL)=2031.490 | | E(DIHE)=1565.728 E(IMPR)=217.474 E(VDW )=465.396 E(ELEC)=-14742.390 | | E(HARM)=0.000 E(CDIH)=15.523 E(NCS )=0.000 E(NOE )=37.223 | | 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 650 steps ----------------------- | E(kin)+E(total)=348.782 E(kin)=55.353 temperature=3.903 | | Etotal =352.570 grad(E)=0.553 E(BOND)=76.136 E(ANGL)=52.033 | | E(DIHE)=74.114 E(IMPR)=17.922 E(VDW )=102.674 E(ELEC)=238.415 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=7.387 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 532692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1612.888 E(kin)=7041.370 temperature=496.480 | | Etotal =-8654.258 grad(E)=35.636 E(BOND)=2275.351 E(ANGL)=2099.351 | | E(DIHE)=1502.772 E(IMPR)=223.423 E(VDW )=366.717 E(ELEC)=-15162.310 | | E(HARM)=0.000 E(CDIH)=11.140 E(NCS )=0.000 E(NOE )=29.299 | | 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)=-1517.415 E(kin)=7108.388 temperature=501.206 | | Etotal =-8625.803 grad(E)=35.782 E(BOND)=2265.231 E(ANGL)=2030.271 | | E(DIHE)=1514.085 E(IMPR)=222.340 E(VDW )=379.858 E(ELEC)=-15087.721 | | E(HARM)=0.000 E(CDIH)=14.026 E(NCS )=0.000 E(NOE )=36.107 | | 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)=62.102 E(kin)=40.173 temperature=2.833 | | Etotal =74.102 grad(E)=0.214 E(BOND)=52.968 E(ANGL)=33.395 | | E(DIHE)=8.773 E(IMPR)=5.199 E(VDW )=18.054 E(ELEC)=59.246 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=4.218 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1026.264 E(kin)=7101.050 temperature=500.688 | | Etotal =-8127.314 grad(E)=36.319 E(BOND)=2316.634 E(ANGL)=2031.403 | | E(DIHE)=1562.039 E(IMPR)=217.821 E(VDW )=459.286 E(ELEC)=-14767.056 | | E(HARM)=0.000 E(CDIH)=15.416 E(NCS )=0.000 E(NOE )=37.143 | | 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 700 steps ----------------------- | E(kin)+E(total)=363.030 E(kin)=54.447 temperature=3.839 | | Etotal =367.333 grad(E)=0.556 E(BOND)=76.068 E(ANGL)=50.929 | | E(DIHE)=72.684 E(IMPR)=17.371 E(VDW )=101.477 E(ELEC)=246.864 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=7.213 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 539435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1703.972 E(kin)=7173.608 temperature=505.804 | | Etotal =-8877.580 grad(E)=35.475 E(BOND)=2224.026 E(ANGL)=1995.936 | | E(DIHE)=1496.023 E(IMPR)=222.799 E(VDW )=414.137 E(ELEC)=-15284.108 | | E(HARM)=0.000 E(CDIH)=21.290 E(NCS )=0.000 E(NOE )=32.317 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1641.015 E(kin)=7106.290 temperature=501.058 | | Etotal =-8747.305 grad(E)=35.613 E(BOND)=2250.102 E(ANGL)=2054.924 | | E(DIHE)=1503.585 E(IMPR)=225.451 E(VDW )=416.192 E(ELEC)=-15243.701 | | E(HARM)=0.000 E(CDIH)=15.048 E(NCS )=0.000 E(NOE )=31.094 | | 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)=43.590 E(kin)=42.210 temperature=2.976 | | Etotal =63.118 grad(E)=0.290 E(BOND)=50.972 E(ANGL)=34.827 | | E(DIHE)=6.662 E(IMPR)=4.823 E(VDW )=27.251 E(ELEC)=71.989 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=4.035 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1067.247 E(kin)=7101.400 temperature=500.713 | | Etotal =-8168.647 grad(E)=36.272 E(BOND)=2312.198 E(ANGL)=2032.971 | | E(DIHE)=1558.142 E(IMPR)=218.330 E(VDW )=456.413 E(ELEC)=-14798.833 | | E(HARM)=0.000 E(CDIH)=15.391 E(NCS )=0.000 E(NOE )=36.740 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=382.945 E(kin)=53.734 temperature=3.789 | | Etotal =387.455 grad(E)=0.570 E(BOND)=76.480 E(ANGL)=50.360 | | E(DIHE)=71.738 E(IMPR)=16.936 E(VDW )=98.874 E(ELEC)=267.135 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=7.205 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 544700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1851.231 E(kin)=7021.450 temperature=495.076 | | Etotal =-8872.681 grad(E)=35.620 E(BOND)=2265.014 E(ANGL)=2034.680 | | E(DIHE)=1504.686 E(IMPR)=232.136 E(VDW )=437.119 E(ELEC)=-15395.407 | | E(HARM)=0.000 E(CDIH)=22.384 E(NCS )=0.000 E(NOE )=26.708 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1753.370 E(kin)=7106.404 temperature=501.066 | | Etotal =-8859.774 grad(E)=35.446 E(BOND)=2237.449 E(ANGL)=2012.449 | | E(DIHE)=1500.499 E(IMPR)=230.093 E(VDW )=454.748 E(ELEC)=-15340.672 | | E(HARM)=0.000 E(CDIH)=16.167 E(NCS )=0.000 E(NOE )=29.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.967 E(kin)=41.832 temperature=2.950 | | Etotal =72.716 grad(E)=0.275 E(BOND)=51.394 E(ANGL)=32.105 | | E(DIHE)=5.958 E(IMPR)=6.717 E(VDW )=22.886 E(ELEC)=72.056 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=6.234 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1110.130 E(kin)=7101.712 temperature=500.735 | | Etotal =-8211.842 grad(E)=36.220 E(BOND)=2307.527 E(ANGL)=2031.689 | | E(DIHE)=1554.539 E(IMPR)=219.065 E(VDW )=456.309 E(ELEC)=-14832.698 | | E(HARM)=0.000 E(CDIH)=15.440 E(NCS )=0.000 E(NOE )=36.287 | | E(COUP)=0.000 E(CARB)=0.000 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)=406.514 E(kin)=53.082 temperature=3.743 | | Etotal =411.165 grad(E)=0.591 E(BOND)=77.305 E(ANGL)=49.667 | | E(DIHE)=70.863 E(IMPR)=16.728 E(VDW )=95.906 E(ELEC)=290.565 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=7.361 | | 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 548340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1798.674 E(kin)=7062.146 temperature=497.945 | | Etotal =-8860.820 grad(E)=35.967 E(BOND)=2249.068 E(ANGL)=2050.441 | | E(DIHE)=1502.864 E(IMPR)=239.770 E(VDW )=386.809 E(ELEC)=-15332.846 | | E(HARM)=0.000 E(CDIH)=7.842 E(NCS )=0.000 E(NOE )=35.233 | | 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)=-1826.110 E(kin)=7086.491 temperature=499.662 | | Etotal =-8912.600 grad(E)=35.355 E(BOND)=2229.622 E(ANGL)=2013.472 | | E(DIHE)=1495.771 E(IMPR)=225.971 E(VDW )=380.912 E(ELEC)=-15305.755 | | E(HARM)=0.000 E(CDIH)=15.309 E(NCS )=0.000 E(NOE )=32.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.052 E(kin)=43.568 temperature=3.072 | | Etotal =48.598 grad(E)=0.224 E(BOND)=45.798 E(ANGL)=42.766 | | E(DIHE)=8.415 E(IMPR)=7.274 E(VDW )=34.937 E(ELEC)=57.674 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=3.629 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1152.246 E(kin)=7100.817 temperature=500.672 | | Etotal =-8253.063 grad(E)=36.169 E(BOND)=2302.944 E(ANGL)=2030.617 | | E(DIHE)=1551.082 E(IMPR)=219.472 E(VDW )=451.874 E(ELEC)=-14860.524 | | E(HARM)=0.000 E(CDIH)=15.432 E(NCS )=0.000 E(NOE )=36.040 | | 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 850 steps ----------------------- | E(kin)+E(total)=428.910 E(kin)=52.692 temperature=3.715 | | Etotal =431.785 grad(E)=0.611 E(BOND)=78.000 E(ANGL)=49.473 | | E(DIHE)=70.154 E(IMPR)=16.404 E(VDW )=95.097 E(ELEC)=303.392 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=7.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1786.431 E(kin)=7081.062 temperature=499.279 | | Etotal =-8867.493 grad(E)=35.636 E(BOND)=2174.282 E(ANGL)=2053.906 | | E(DIHE)=1484.679 E(IMPR)=255.404 E(VDW )=424.677 E(ELEC)=-15325.438 | | E(HARM)=0.000 E(CDIH)=20.988 E(NCS )=0.000 E(NOE )=44.010 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1794.301 E(kin)=7089.543 temperature=499.877 | | Etotal =-8883.844 grad(E)=35.420 E(BOND)=2236.442 E(ANGL)=2064.404 | | E(DIHE)=1494.617 E(IMPR)=244.834 E(VDW )=403.182 E(ELEC)=-15379.456 | | E(HARM)=0.000 E(CDIH)=18.690 E(NCS )=0.000 E(NOE )=33.443 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.911 E(kin)=46.685 temperature=3.292 | | Etotal =50.177 grad(E)=0.297 E(BOND)=51.377 E(ANGL)=32.451 | | E(DIHE)=10.890 E(IMPR)=6.980 E(VDW )=27.900 E(ELEC)=48.731 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=5.414 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1187.916 E(kin)=7100.191 temperature=500.628 | | Etotal =-8288.107 grad(E)=36.128 E(BOND)=2299.249 E(ANGL)=2032.494 | | E(DIHE)=1547.946 E(IMPR)=220.881 E(VDW )=449.169 E(ELEC)=-14889.354 | | E(HARM)=0.000 E(CDIH)=15.613 E(NCS )=0.000 E(NOE )=35.896 | | 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 900 steps ----------------------- | E(kin)+E(total)=442.049 E(kin)=52.440 temperature=3.698 | | Etotal =443.956 grad(E)=0.622 E(BOND)=78.260 E(ANGL)=49.295 | | E(DIHE)=69.441 E(IMPR)=17.047 E(VDW )=93.320 E(ELEC)=318.110 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=7.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1739.724 E(kin)=7207.310 temperature=508.180 | | Etotal =-8947.034 grad(E)=34.998 E(BOND)=2157.189 E(ANGL)=1978.351 | | E(DIHE)=1483.734 E(IMPR)=239.314 E(VDW )=299.741 E(ELEC)=-15168.584 | | E(HARM)=0.000 E(CDIH)=27.080 E(NCS )=0.000 E(NOE )=36.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1754.322 E(kin)=7087.723 temperature=499.748 | | Etotal =-8842.045 grad(E)=35.406 E(BOND)=2229.429 E(ANGL)=2026.127 | | E(DIHE)=1492.190 E(IMPR)=239.266 E(VDW )=335.169 E(ELEC)=-15216.576 | | E(HARM)=0.000 E(CDIH)=18.645 E(NCS )=0.000 E(NOE )=33.706 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.644 E(kin)=40.727 temperature=2.872 | | Etotal =53.412 grad(E)=0.218 E(BOND)=47.476 E(ANGL)=26.905 | | E(DIHE)=6.722 E(IMPR)=5.997 E(VDW )=24.176 E(ELEC)=57.722 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=5.568 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1217.727 E(kin)=7099.535 temperature=500.581 | | Etotal =-8317.261 grad(E)=36.090 E(BOND)=2295.575 E(ANGL)=2032.159 | | E(DIHE)=1545.011 E(IMPR)=221.848 E(VDW )=443.169 E(ELEC)=-14906.576 | | E(HARM)=0.000 E(CDIH)=15.772 E(NCS )=0.000 E(NOE )=35.781 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=448.555 E(kin)=51.964 temperature=3.664 | | Etotal =449.637 grad(E)=0.629 E(BOND)=78.511 E(ANGL)=48.397 | | E(DIHE)=68.743 E(IMPR)=17.148 E(VDW )=94.494 E(ELEC)=318.406 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=7.137 | | 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 557610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1838.533 E(kin)=7072.448 temperature=498.671 | | Etotal =-8910.981 grad(E)=35.452 E(BOND)=2223.761 E(ANGL)=1997.252 | | E(DIHE)=1510.709 E(IMPR)=226.084 E(VDW )=446.034 E(ELEC)=-15365.132 | | E(HARM)=0.000 E(CDIH)=16.993 E(NCS )=0.000 E(NOE )=33.317 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1782.954 E(kin)=7101.487 temperature=500.719 | | Etotal =-8884.441 grad(E)=35.362 E(BOND)=2226.001 E(ANGL)=2044.110 | | E(DIHE)=1494.280 E(IMPR)=237.204 E(VDW )=325.641 E(ELEC)=-15261.101 | | E(HARM)=0.000 E(CDIH)=15.250 E(NCS )=0.000 E(NOE )=34.172 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.917 E(kin)=38.105 temperature=2.687 | | Etotal =42.417 grad(E)=0.155 E(BOND)=46.064 E(ANGL)=34.962 | | E(DIHE)=11.265 E(IMPR)=11.151 E(VDW )=43.997 E(ELEC)=59.970 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=3.589 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1245.988 E(kin)=7099.632 temperature=500.588 | | Etotal =-8345.620 grad(E)=36.053 E(BOND)=2292.096 E(ANGL)=2032.756 | | E(DIHE)=1542.474 E(IMPR)=222.616 E(VDW )=437.292 E(ELEC)=-14924.302 | | E(HARM)=0.000 E(CDIH)=15.746 E(NCS )=0.000 E(NOE )=35.700 | | E(COUP)=0.000 E(CARB)=0.000 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)=454.246 E(kin)=51.362 temperature=3.621 | | Etotal =455.450 grad(E)=0.634 E(BOND)=78.688 E(ANGL)=47.886 | | E(DIHE)=67.955 E(IMPR)=17.227 E(VDW )=96.102 E(ELEC)=320.099 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=7.011 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1746.459 E(kin)=7078.645 temperature=499.108 | | Etotal =-8825.104 grad(E)=35.160 E(BOND)=2207.065 E(ANGL)=2049.244 | | E(DIHE)=1460.423 E(IMPR)=246.448 E(VDW )=303.987 E(ELEC)=-15152.856 | | E(HARM)=0.000 E(CDIH)=17.388 E(NCS )=0.000 E(NOE )=43.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1831.988 E(kin)=7078.465 temperature=499.096 | | Etotal =-8910.453 grad(E)=35.339 E(BOND)=2216.943 E(ANGL)=2024.331 | | E(DIHE)=1487.050 E(IMPR)=235.882 E(VDW )=358.466 E(ELEC)=-15289.379 | | E(HARM)=0.000 E(CDIH)=16.418 E(NCS )=0.000 E(NOE )=39.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.089 E(kin)=50.351 temperature=3.550 | | Etotal =63.474 grad(E)=0.265 E(BOND)=46.555 E(ANGL)=31.901 | | E(DIHE)=14.500 E(IMPR)=6.582 E(VDW )=42.859 E(ELEC)=75.915 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=6.803 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1273.893 E(kin)=7098.624 temperature=500.517 | | Etotal =-8372.517 grad(E)=36.019 E(BOND)=2288.517 E(ANGL)=2032.355 | | E(DIHE)=1539.835 E(IMPR)=223.248 E(VDW )=433.539 E(ELEC)=-14941.687 | | E(HARM)=0.000 E(CDIH)=15.778 E(NCS )=0.000 E(NOE )=35.897 | | E(COUP)=0.000 E(CARB)=0.000 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)=460.573 E(kin)=51.512 temperature=3.632 | | Etotal =460.671 grad(E)=0.640 E(BOND)=79.097 E(ANGL)=47.281 | | E(DIHE)=67.434 E(IMPR)=17.108 E(VDW )=95.734 E(ELEC)=322.340 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=7.057 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1876.962 E(kin)=7079.957 temperature=499.201 | | Etotal =-8956.919 grad(E)=35.327 E(BOND)=2184.707 E(ANGL)=1989.068 | | E(DIHE)=1488.824 E(IMPR)=238.960 E(VDW )=316.736 E(ELEC)=-15222.195 | | E(HARM)=0.000 E(CDIH)=14.632 E(NCS )=0.000 E(NOE )=32.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1798.301 E(kin)=7108.527 temperature=501.215 | | Etotal =-8906.829 grad(E)=35.414 E(BOND)=2224.379 E(ANGL)=2013.466 | | E(DIHE)=1479.544 E(IMPR)=231.369 E(VDW )=272.585 E(ELEC)=-15176.273 | | E(HARM)=0.000 E(CDIH)=13.220 E(NCS )=0.000 E(NOE )=34.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.843 E(kin)=46.150 temperature=3.254 | | Etotal =70.404 grad(E)=0.337 E(BOND)=50.217 E(ANGL)=55.295 | | E(DIHE)=15.516 E(IMPR)=7.525 E(VDW )=23.783 E(ELEC)=40.772 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=4.157 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1297.730 E(kin)=7099.074 temperature=500.549 | | Etotal =-8396.804 grad(E)=35.992 E(BOND)=2285.602 E(ANGL)=2031.497 | | E(DIHE)=1537.095 E(IMPR)=223.617 E(VDW )=426.223 E(ELEC)=-14952.350 | | E(HARM)=0.000 E(CDIH)=15.662 E(NCS )=0.000 E(NOE )=35.851 | | 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 1100 steps ----------------------- | E(kin)+E(total)=463.194 E(kin)=51.322 temperature=3.619 | | Etotal =463.879 grad(E)=0.642 E(BOND)=79.152 E(ANGL)=47.837 | | E(DIHE)=67.151 E(IMPR)=16.877 E(VDW )=99.489 E(ELEC)=318.816 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=6.954 | | 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 562213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1811.882 E(kin)=7052.900 temperature=497.293 | | Etotal =-8864.782 grad(E)=35.706 E(BOND)=2219.091 E(ANGL)=2017.534 | | E(DIHE)=1477.748 E(IMPR)=245.647 E(VDW )=263.572 E(ELEC)=-15140.053 | | E(HARM)=0.000 E(CDIH)=26.754 E(NCS )=0.000 E(NOE )=24.925 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1797.024 E(kin)=7083.641 temperature=499.461 | | Etotal =-8880.665 grad(E)=35.397 E(BOND)=2226.749 E(ANGL)=2007.386 | | E(DIHE)=1488.209 E(IMPR)=245.596 E(VDW )=334.961 E(ELEC)=-15224.366 | | E(HARM)=0.000 E(CDIH)=16.019 E(NCS )=0.000 E(NOE )=24.781 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.058 E(kin)=52.163 temperature=3.678 | | Etotal =54.564 grad(E)=0.373 E(BOND)=50.405 E(ANGL)=32.721 | | E(DIHE)=7.105 E(IMPR)=5.543 E(VDW )=46.222 E(ELEC)=59.445 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=4.856 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1319.438 E(kin)=7098.403 temperature=500.501 | | Etotal =-8417.842 grad(E)=35.966 E(BOND)=2283.043 E(ANGL)=2030.448 | | E(DIHE)=1534.969 E(IMPR)=224.572 E(VDW )=422.255 E(ELEC)=-14964.177 | | E(HARM)=0.000 E(CDIH)=15.678 E(NCS )=0.000 E(NOE )=35.370 | | 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 1150 steps ----------------------- | E(kin)+E(total)=464.372 E(kin)=51.455 temperature=3.628 | | Etotal =464.429 grad(E)=0.644 E(BOND)=79.039 E(ANGL)=47.535 | | E(DIHE)=66.444 E(IMPR)=17.142 E(VDW )=99.534 E(ELEC)=316.946 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=7.237 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1802.329 E(kin)=7090.501 temperature=499.944 | | Etotal =-8892.830 grad(E)=35.938 E(BOND)=2248.139 E(ANGL)=2031.071 | | E(DIHE)=1470.919 E(IMPR)=227.860 E(VDW )=308.609 E(ELEC)=-15215.050 | | E(HARM)=0.000 E(CDIH)=13.740 E(NCS )=0.000 E(NOE )=21.881 | | 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)=-1777.268 E(kin)=7091.562 temperature=500.019 | | Etotal =-8868.830 grad(E)=35.521 E(BOND)=2232.940 E(ANGL)=2034.307 | | E(DIHE)=1464.547 E(IMPR)=240.682 E(VDW )=237.332 E(ELEC)=-15121.774 | | E(HARM)=0.000 E(CDIH)=14.784 E(NCS )=0.000 E(NOE )=28.352 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.602 E(kin)=47.166 temperature=3.326 | | Etotal =50.653 grad(E)=0.411 E(BOND)=50.033 E(ANGL)=43.561 | | E(DIHE)=8.619 E(IMPR)=7.526 E(VDW )=33.173 E(ELEC)=48.169 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=4.787 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1338.514 E(kin)=7098.118 temperature=500.481 | | Etotal =-8436.633 grad(E)=35.948 E(BOND)=2280.955 E(ANGL)=2030.609 | | E(DIHE)=1532.035 E(IMPR)=225.244 E(VDW )=414.549 E(ELEC)=-14970.743 | | E(HARM)=0.000 E(CDIH)=15.640 E(NCS )=0.000 E(NOE )=35.078 | | 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 1200 steps ----------------------- | E(kin)+E(total)=463.725 E(kin)=51.302 temperature=3.617 | | Etotal =463.611 grad(E)=0.642 E(BOND)=78.685 E(ANGL)=47.383 | | E(DIHE)=66.573 E(IMPR)=17.156 E(VDW )=104.430 E(ELEC)=312.022 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=7.288 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1813.417 E(kin)=7100.958 temperature=500.682 | | Etotal =-8914.375 grad(E)=35.306 E(BOND)=2213.779 E(ANGL)=2028.760 | | E(DIHE)=1479.677 E(IMPR)=235.201 E(VDW )=254.369 E(ELEC)=-15175.661 | | E(HARM)=0.000 E(CDIH)=22.015 E(NCS )=0.000 E(NOE )=27.486 | | 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)=-1838.906 E(kin)=7091.298 temperature=500.001 | | Etotal =-8930.204 grad(E)=35.511 E(BOND)=2233.068 E(ANGL)=1973.461 | | E(DIHE)=1493.912 E(IMPR)=226.962 E(VDW )=311.998 E(ELEC)=-15214.767 | | E(HARM)=0.000 E(CDIH)=15.192 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)=42.406 E(kin)=56.918 temperature=4.013 | | Etotal =67.565 grad(E)=0.341 E(BOND)=64.271 E(ANGL)=34.780 | | E(DIHE)=9.939 E(IMPR)=5.157 E(VDW )=27.474 E(ELEC)=52.908 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=5.479 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1358.530 E(kin)=7097.845 temperature=500.462 | | Etotal =-8456.376 grad(E)=35.930 E(BOND)=2279.040 E(ANGL)=2028.323 | | E(DIHE)=1530.510 E(IMPR)=225.312 E(VDW )=410.447 E(ELEC)=-14980.504 | | E(HARM)=0.000 E(CDIH)=15.622 E(NCS )=0.000 E(NOE )=34.873 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=464.894 E(kin)=51.556 temperature=3.635 | | Etotal =464.624 grad(E)=0.638 E(BOND)=78.721 E(ANGL)=48.261 | | E(DIHE)=65.685 E(IMPR)=16.845 E(VDW )=104.419 E(ELEC)=309.616 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=7.294 | | 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 563956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1876.024 E(kin)=7097.079 temperature=500.408 | | Etotal =-8973.103 grad(E)=35.481 E(BOND)=2293.540 E(ANGL)=1935.993 | | E(DIHE)=1475.921 E(IMPR)=235.510 E(VDW )=340.141 E(ELEC)=-15301.522 | | E(HARM)=0.000 E(CDIH)=18.727 E(NCS )=0.000 E(NOE )=28.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1859.014 E(kin)=7099.646 temperature=500.589 | | Etotal =-8958.660 grad(E)=35.513 E(BOND)=2229.926 E(ANGL)=1992.311 | | E(DIHE)=1479.146 E(IMPR)=228.089 E(VDW )=265.678 E(ELEC)=-15201.655 | | E(HARM)=0.000 E(CDIH)=15.459 E(NCS )=0.000 E(NOE )=32.386 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.617 E(kin)=52.148 temperature=3.677 | | Etotal =55.261 grad(E)=0.274 E(BOND)=48.823 E(ANGL)=48.076 | | E(DIHE)=12.170 E(IMPR)=8.450 E(VDW )=52.428 E(ELEC)=78.536 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=5.328 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1377.780 E(kin)=7097.915 temperature=500.467 | | Etotal =-8475.694 grad(E)=35.914 E(BOND)=2277.151 E(ANGL)=2026.938 | | E(DIHE)=1528.534 E(IMPR)=225.419 E(VDW )=404.879 E(ELEC)=-14989.010 | | E(HARM)=0.000 E(CDIH)=15.616 E(NCS )=0.000 E(NOE )=34.778 | | 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 1300 steps ----------------------- | E(kin)+E(total)=465.962 E(kin)=51.580 temperature=3.637 | | Etotal =465.854 grad(E)=0.633 E(BOND)=78.355 E(ANGL)=48.748 | | E(DIHE)=65.206 E(IMPR)=16.609 E(VDW )=106.606 E(ELEC)=306.954 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=7.244 | | 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 564184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1924.208 E(kin)=7101.179 temperature=500.697 | | Etotal =-9025.387 grad(E)=35.545 E(BOND)=2329.111 E(ANGL)=1944.597 | | E(DIHE)=1451.325 E(IMPR)=235.857 E(VDW )=318.100 E(ELEC)=-15348.642 | | E(HARM)=0.000 E(CDIH)=15.897 E(NCS )=0.000 E(NOE )=28.367 | | 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)=-1884.544 E(kin)=7098.164 temperature=500.485 | | Etotal =-8982.708 grad(E)=35.511 E(BOND)=2230.299 E(ANGL)=1984.853 | | E(DIHE)=1466.351 E(IMPR)=238.709 E(VDW )=294.931 E(ELEC)=-15245.632 | | E(HARM)=0.000 E(CDIH)=14.566 E(NCS )=0.000 E(NOE )=33.214 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.445 E(kin)=40.247 temperature=2.838 | | Etotal =47.054 grad(E)=0.313 E(BOND)=43.821 E(ANGL)=28.364 | | E(DIHE)=14.353 E(IMPR)=6.750 E(VDW )=28.350 E(ELEC)=53.805 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=9.067 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1396.549 E(kin)=7097.924 temperature=500.468 | | Etotal =-8494.473 grad(E)=35.899 E(BOND)=2275.416 E(ANGL)=2025.379 | | E(DIHE)=1526.231 E(IMPR)=225.911 E(VDW )=400.807 E(ELEC)=-14998.515 | | E(HARM)=0.000 E(CDIH)=15.577 E(NCS )=0.000 E(NOE )=34.720 | | E(COUP)=0.000 E(CARB)=0.000 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)=467.175 E(kin)=51.205 temperature=3.610 | | Etotal =467.153 grad(E)=0.629 E(BOND)=77.856 E(ANGL)=48.799 | | E(DIHE)=65.114 E(IMPR)=16.542 E(VDW )=106.793 E(ELEC)=305.266 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=7.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1781.090 E(kin)=7041.532 temperature=496.492 | | Etotal =-8822.622 grad(E)=36.035 E(BOND)=2365.518 E(ANGL)=1931.907 | | E(DIHE)=1461.443 E(IMPR)=235.061 E(VDW )=284.912 E(ELEC)=-15153.664 | | E(HARM)=0.000 E(CDIH)=14.610 E(NCS )=0.000 E(NOE )=37.593 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1896.435 E(kin)=7072.075 temperature=498.645 | | Etotal =-8968.510 grad(E)=35.492 E(BOND)=2226.323 E(ANGL)=1987.905 | | E(DIHE)=1464.757 E(IMPR)=241.600 E(VDW )=278.342 E(ELEC)=-15212.723 | | E(HARM)=0.000 E(CDIH)=12.568 E(NCS )=0.000 E(NOE )=32.717 | | 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 50 steps ----------------------- | E(kin)+E(total)=45.228 E(kin)=38.389 temperature=2.707 | | Etotal =69.624 grad(E)=0.270 E(BOND)=55.870 E(ANGL)=29.209 | | E(DIHE)=7.518 E(IMPR)=5.442 E(VDW )=18.040 E(ELEC)=64.453 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=3.409 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1414.402 E(kin)=7097.001 temperature=500.403 | | Etotal =-8511.402 grad(E)=35.885 E(BOND)=2273.662 E(ANGL)=2024.041 | | E(DIHE)=1524.036 E(IMPR)=226.472 E(VDW )=396.434 E(ELEC)=-15006.165 | | E(HARM)=0.000 E(CDIH)=15.470 E(NCS )=0.000 E(NOE )=34.648 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=468.120 E(kin)=51.029 temperature=3.598 | | Etotal =467.280 grad(E)=0.625 E(BOND)=77.715 E(ANGL)=48.735 | | E(DIHE)=64.966 E(IMPR)=16.535 E(VDW )=107.358 E(ELEC)=302.635 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=7.232 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1790.413 E(kin)=7158.520 temperature=504.740 | | Etotal =-8948.933 grad(E)=35.581 E(BOND)=2305.035 E(ANGL)=1992.861 | | E(DIHE)=1480.632 E(IMPR)=217.676 E(VDW )=230.622 E(ELEC)=-15218.388 | | E(HARM)=0.000 E(CDIH)=11.889 E(NCS )=0.000 E(NOE )=30.739 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1724.486 E(kin)=7094.325 temperature=500.214 | | Etotal =-8818.810 grad(E)=35.788 E(BOND)=2250.242 E(ANGL)=2008.415 | | E(DIHE)=1478.148 E(IMPR)=229.288 E(VDW )=266.456 E(ELEC)=-15102.302 | | E(HARM)=0.000 E(CDIH)=16.527 E(NCS )=0.000 E(NOE )=34.414 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.008 E(kin)=46.525 temperature=3.280 | | Etotal =57.257 grad(E)=0.245 E(BOND)=51.382 E(ANGL)=30.270 | | E(DIHE)=8.560 E(IMPR)=8.580 E(VDW )=24.532 E(ELEC)=44.612 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=5.450 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1425.094 E(kin)=7096.908 temperature=500.396 | | Etotal =-8522.003 grad(E)=35.881 E(BOND)=2272.855 E(ANGL)=2023.502 | | E(DIHE)=1522.454 E(IMPR)=226.569 E(VDW )=391.952 E(ELEC)=-15009.480 | | E(HARM)=0.000 E(CDIH)=15.506 E(NCS )=0.000 E(NOE )=34.640 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=463.488 E(kin)=50.882 temperature=3.588 | | Etotal =462.688 grad(E)=0.616 E(BOND)=77.075 E(ANGL)=48.301 | | E(DIHE)=64.403 E(IMPR)=16.333 E(VDW )=108.219 E(ELEC)=298.003 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=7.178 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1854.319 E(kin)=7077.057 temperature=498.996 | | Etotal =-8931.376 grad(E)=35.279 E(BOND)=2234.426 E(ANGL)=1990.990 | | E(DIHE)=1452.386 E(IMPR)=230.060 E(VDW )=304.080 E(ELEC)=-15181.353 | | E(HARM)=0.000 E(CDIH)=13.835 E(NCS )=0.000 E(NOE )=24.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1861.522 E(kin)=7096.381 temperature=500.359 | | Etotal =-8957.904 grad(E)=35.659 E(BOND)=2242.820 E(ANGL)=1991.731 | | E(DIHE)=1468.471 E(IMPR)=227.428 E(VDW )=268.370 E(ELEC)=-15202.997 | | E(HARM)=0.000 E(CDIH)=14.927 E(NCS )=0.000 E(NOE )=31.346 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.315 E(kin)=36.832 temperature=2.597 | | Etotal =32.585 grad(E)=0.192 E(BOND)=51.061 E(ANGL)=38.836 | | E(DIHE)=12.795 E(IMPR)=8.300 E(VDW )=20.567 E(ELEC)=54.481 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=6.273 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1439.642 E(kin)=7096.891 temperature=500.395 | | Etotal =-8536.533 grad(E)=35.874 E(BOND)=2271.854 E(ANGL)=2022.443 | | E(DIHE)=1520.654 E(IMPR)=226.598 E(VDW )=387.832 E(ELEC)=-15015.931 | | E(HARM)=0.000 E(CDIH)=15.487 E(NCS )=0.000 E(NOE )=34.530 | | 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 1500 steps ----------------------- | E(kin)+E(total)=462.396 E(kin)=50.477 temperature=3.559 | | Etotal =461.630 grad(E)=0.608 E(BOND)=76.541 E(ANGL)=48.353 | | E(DIHE)=64.100 E(IMPR)=16.131 E(VDW )=108.753 E(ELEC)=295.214 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=7.174 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1780.665 E(kin)=7039.808 temperature=496.370 | | Etotal =-8820.473 grad(E)=35.833 E(BOND)=2288.132 E(ANGL)=2001.959 | | E(DIHE)=1475.479 E(IMPR)=229.519 E(VDW )=337.718 E(ELEC)=-15201.811 | | E(HARM)=0.000 E(CDIH)=18.841 E(NCS )=0.000 E(NOE )=29.690 | | 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)=-1798.025 E(kin)=7082.658 temperature=499.391 | | Etotal =-8880.682 grad(E)=35.692 E(BOND)=2242.816 E(ANGL)=1993.101 | | E(DIHE)=1460.403 E(IMPR)=224.220 E(VDW )=360.955 E(ELEC)=-15204.874 | | E(HARM)=0.000 E(CDIH)=14.586 E(NCS )=0.000 E(NOE )=28.111 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.160 E(kin)=29.024 temperature=2.046 | | Etotal =29.245 grad(E)=0.182 E(BOND)=37.448 E(ANGL)=16.681 | | E(DIHE)=7.870 E(IMPR)=3.308 E(VDW )=33.178 E(ELEC)=38.046 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=4.449 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1451.203 E(kin)=7096.432 temperature=500.362 | | Etotal =-8547.634 grad(E)=35.868 E(BOND)=2270.917 E(ANGL)=2021.497 | | E(DIHE)=1518.711 E(IMPR)=226.521 E(VDW )=386.965 E(ELEC)=-15022.026 | | E(HARM)=0.000 E(CDIH)=15.458 E(NCS )=0.000 E(NOE )=34.323 | | 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 1550 steps ----------------------- | E(kin)+E(total)=459.273 E(kin)=49.992 temperature=3.525 | | Etotal =458.206 grad(E)=0.599 E(BOND)=75.770 E(ANGL)=47.942 | | E(DIHE)=63.966 E(IMPR)=15.885 E(VDW )=107.256 E(ELEC)=292.406 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=7.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1757.320 E(kin)=7098.695 temperature=500.522 | | Etotal =-8856.016 grad(E)=35.279 E(BOND)=2235.616 E(ANGL)=2061.983 | | E(DIHE)=1459.366 E(IMPR)=244.191 E(VDW )=346.895 E(ELEC)=-15243.661 | | E(HARM)=0.000 E(CDIH)=7.757 E(NCS )=0.000 E(NOE )=31.837 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1715.449 E(kin)=7088.621 temperature=499.812 | | Etotal =-8804.069 grad(E)=35.763 E(BOND)=2254.714 E(ANGL)=2014.465 | | E(DIHE)=1465.295 E(IMPR)=235.725 E(VDW )=339.567 E(ELEC)=-15160.428 | | E(HARM)=0.000 E(CDIH)=14.758 E(NCS )=0.000 E(NOE )=31.834 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.482 E(kin)=51.908 temperature=3.660 | | Etotal =62.279 grad(E)=0.338 E(BOND)=49.921 E(ANGL)=29.347 | | E(DIHE)=8.464 E(IMPR)=7.172 E(VDW )=17.814 E(ELEC)=60.082 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=3.699 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1459.460 E(kin)=7096.188 temperature=500.345 | | Etotal =-8555.648 grad(E)=35.865 E(BOND)=2270.411 E(ANGL)=2021.277 | | E(DIHE)=1517.041 E(IMPR)=226.808 E(VDW )=385.484 E(ELEC)=-15026.351 | | E(HARM)=0.000 E(CDIH)=15.436 E(NCS )=0.000 E(NOE )=34.245 | | 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 1600 steps ----------------------- | E(kin)+E(total)=454.434 E(kin)=50.072 temperature=3.531 | | Etotal =453.325 grad(E)=0.593 E(BOND)=75.150 E(ANGL)=47.487 | | E(DIHE)=63.658 E(IMPR)=15.768 E(VDW )=105.935 E(ELEC)=289.002 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=7.122 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1756.833 E(kin)=7112.341 temperature=501.484 | | Etotal =-8869.174 grad(E)=35.691 E(BOND)=2222.136 E(ANGL)=2024.837 | | E(DIHE)=1484.053 E(IMPR)=226.193 E(VDW )=267.537 E(ELEC)=-15138.712 | | E(HARM)=0.000 E(CDIH)=9.380 E(NCS )=0.000 E(NOE )=35.401 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1747.561 E(kin)=7092.896 temperature=500.113 | | Etotal =-8840.456 grad(E)=35.727 E(BOND)=2252.615 E(ANGL)=2017.736 | | E(DIHE)=1460.299 E(IMPR)=230.635 E(VDW )=328.740 E(ELEC)=-15183.040 | | E(HARM)=0.000 E(CDIH)=16.376 E(NCS )=0.000 E(NOE )=36.182 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.518 E(kin)=35.098 temperature=2.475 | | Etotal =41.695 grad(E)=0.267 E(BOND)=40.406 E(ANGL)=25.276 | | E(DIHE)=9.134 E(IMPR)=6.876 E(VDW )=51.933 E(ELEC)=43.908 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=5.142 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1468.191 E(kin)=7096.088 temperature=500.338 | | Etotal =-8564.278 grad(E)=35.860 E(BOND)=2269.871 E(ANGL)=2021.170 | | E(DIHE)=1515.322 E(IMPR)=226.924 E(VDW )=383.764 E(ELEC)=-15031.099 | | E(HARM)=0.000 E(CDIH)=15.464 E(NCS )=0.000 E(NOE )=34.304 | | 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 1650 steps ----------------------- | E(kin)+E(total)=450.232 E(kin)=49.688 temperature=3.503 | | Etotal =449.124 grad(E)=0.587 E(BOND)=74.399 E(ANGL)=46.972 | | E(DIHE)=63.456 E(IMPR)=15.587 E(VDW )=105.159 E(ELEC)=285.956 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=7.078 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1570.497 E(kin)=7114.109 temperature=501.609 | | Etotal =-8684.605 grad(E)=36.230 E(BOND)=2276.962 E(ANGL)=1987.681 | | E(DIHE)=1435.336 E(IMPR)=215.440 E(VDW )=193.896 E(ELEC)=-14847.365 | | E(HARM)=0.000 E(CDIH)=14.482 E(NCS )=0.000 E(NOE )=38.962 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1654.934 E(kin)=7069.567 temperature=498.468 | | Etotal =-8724.501 grad(E)=35.876 E(BOND)=2260.747 E(ANGL)=2014.768 | | E(DIHE)=1467.696 E(IMPR)=225.423 E(VDW )=209.230 E(ELEC)=-14953.639 | | E(HARM)=0.000 E(CDIH)=15.898 E(NCS )=0.000 E(NOE )=35.376 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.042 E(kin)=40.288 temperature=2.841 | | Etotal =85.103 grad(E)=0.244 E(BOND)=42.640 E(ANGL)=25.444 | | E(DIHE)=14.608 E(IMPR)=6.819 E(VDW )=22.953 E(ELEC)=103.223 | | E(HARM)=0.000 E(CDIH)=4.102 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 1700 steps ----------------------------- | E(kin)+E(total)=-1473.683 E(kin)=7095.308 temperature=500.283 | | Etotal =-8568.991 grad(E)=35.861 E(BOND)=2269.603 E(ANGL)=2020.981 | | E(DIHE)=1513.921 E(IMPR)=226.880 E(VDW )=378.631 E(ELEC)=-15028.821 | | E(HARM)=0.000 E(CDIH)=15.477 E(NCS )=0.000 E(NOE )=34.336 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=444.904 E(kin)=49.639 temperature=3.500 | | Etotal =443.538 grad(E)=0.579 E(BOND)=73.677 E(ANGL)=46.494 | | E(DIHE)=63.082 E(IMPR)=15.403 E(VDW )=107.788 E(ELEC)=282.578 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=7.024 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1617.182 E(kin)=7069.643 temperature=498.474 | | Etotal =-8686.825 grad(E)=36.168 E(BOND)=2246.218 E(ANGL)=1990.907 | | E(DIHE)=1468.035 E(IMPR)=216.921 E(VDW )=241.250 E(ELEC)=-14896.582 | | E(HARM)=0.000 E(CDIH)=12.188 E(NCS )=0.000 E(NOE )=34.239 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1582.990 E(kin)=7096.015 temperature=500.333 | | Etotal =-8679.004 grad(E)=35.929 E(BOND)=2263.144 E(ANGL)=1980.306 | | E(DIHE)=1452.230 E(IMPR)=214.796 E(VDW )=162.846 E(ELEC)=-14812.605 | | E(HARM)=0.000 E(CDIH)=17.932 E(NCS )=0.000 E(NOE )=42.347 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.615 E(kin)=44.966 temperature=3.170 | | Etotal =53.232 grad(E)=0.206 E(BOND)=46.882 E(ANGL)=27.751 | | E(DIHE)=9.924 E(IMPR)=6.827 E(VDW )=34.269 E(ELEC)=66.967 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=8.894 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1476.806 E(kin)=7095.328 temperature=500.285 | | Etotal =-8572.134 grad(E)=35.863 E(BOND)=2269.418 E(ANGL)=2019.819 | | E(DIHE)=1512.159 E(IMPR)=226.535 E(VDW )=372.466 E(ELEC)=-15022.643 | | E(HARM)=0.000 E(CDIH)=15.547 E(NCS )=0.000 E(NOE )=34.565 | | 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 1750 steps ----------------------- | E(kin)+E(total)=438.915 E(kin)=49.512 temperature=3.491 | | Etotal =437.632 grad(E)=0.572 E(BOND)=73.056 E(ANGL)=46.560 | | E(DIHE)=63.040 E(IMPR)=15.357 E(VDW )=112.305 E(ELEC)=281.060 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=7.209 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 553978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1727.512 E(kin)=7084.010 temperature=499.487 | | Etotal =-8811.522 grad(E)=36.095 E(BOND)=2204.987 E(ANGL)=1989.253 | | E(DIHE)=1470.628 E(IMPR)=230.587 E(VDW )=172.753 E(ELEC)=-14929.180 | | E(HARM)=0.000 E(CDIH)=15.837 E(NCS )=0.000 E(NOE )=33.614 | | 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)=-1674.701 E(kin)=7105.744 temperature=501.019 | | Etotal =-8780.444 grad(E)=35.735 E(BOND)=2246.451 E(ANGL)=2001.372 | | E(DIHE)=1465.865 E(IMPR)=229.042 E(VDW )=236.599 E(ELEC)=-15002.983 | | E(HARM)=0.000 E(CDIH)=12.988 E(NCS )=0.000 E(NOE )=30.220 | | 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)=45.661 E(kin)=35.924 temperature=2.533 | | Etotal =58.086 grad(E)=0.290 E(BOND)=47.899 E(ANGL)=26.763 | | E(DIHE)=9.852 E(IMPR)=6.273 E(VDW )=24.706 E(ELEC)=47.739 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=6.291 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1482.303 E(kin)=7095.617 temperature=500.305 | | Etotal =-8577.921 grad(E)=35.859 E(BOND)=2268.780 E(ANGL)=2019.307 | | E(DIHE)=1510.873 E(IMPR)=226.605 E(VDW )=368.692 E(ELEC)=-15022.097 | | E(HARM)=0.000 E(CDIH)=15.476 E(NCS )=0.000 E(NOE )=34.444 | | E(COUP)=0.000 E(CARB)=0.000 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)=434.063 E(kin)=49.215 temperature=3.470 | | Etotal =432.975 grad(E)=0.567 E(BOND)=72.573 E(ANGL)=46.225 | | E(DIHE)=62.644 E(IMPR)=15.184 E(VDW )=113.037 E(ELEC)=277.262 | | E(HARM)=0.000 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=7.220 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 553714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1774.092 E(kin)=6988.953 temperature=492.784 | | Etotal =-8763.045 grad(E)=35.388 E(BOND)=2195.301 E(ANGL)=2022.900 | | E(DIHE)=1473.973 E(IMPR)=238.096 E(VDW )=227.091 E(ELEC)=-14970.552 | | E(HARM)=0.000 E(CDIH)=12.992 E(NCS )=0.000 E(NOE )=37.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1748.848 E(kin)=7093.330 temperature=500.144 | | Etotal =-8842.178 grad(E)=35.553 E(BOND)=2230.666 E(ANGL)=1973.696 | | E(DIHE)=1461.393 E(IMPR)=221.895 E(VDW )=194.325 E(ELEC)=-14967.284 | | E(HARM)=0.000 E(CDIH)=13.663 E(NCS )=0.000 E(NOE )=29.467 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.505 E(kin)=62.590 temperature=4.413 | | Etotal =67.475 grad(E)=0.410 E(BOND)=54.316 E(ANGL)=36.857 | | E(DIHE)=4.624 E(IMPR)=9.687 E(VDW )=27.565 E(ELEC)=57.492 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=4.421 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1489.507 E(kin)=7095.556 temperature=500.301 | | Etotal =-8585.063 grad(E)=35.851 E(BOND)=2267.750 E(ANGL)=2018.074 | | E(DIHE)=1509.535 E(IMPR)=226.477 E(VDW )=363.979 E(ELEC)=-15020.615 | | E(HARM)=0.000 E(CDIH)=15.427 E(NCS )=0.000 E(NOE )=34.309 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=430.367 E(kin)=49.625 temperature=3.499 | | Etotal =429.372 grad(E)=0.565 E(BOND)=72.405 E(ANGL)=46.588 | | E(DIHE)=62.315 E(IMPR)=15.081 E(VDW )=115.118 E(ELEC)=273.797 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=7.204 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 553673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1632.436 E(kin)=7031.386 temperature=495.776 | | Etotal =-8663.822 grad(E)=35.944 E(BOND)=2260.522 E(ANGL)=2035.799 | | E(DIHE)=1459.167 E(IMPR)=252.265 E(VDW )=246.373 E(ELEC)=-14957.388 | | E(HARM)=0.000 E(CDIH)=14.396 E(NCS )=0.000 E(NOE )=25.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1672.401 E(kin)=7076.425 temperature=498.952 | | Etotal =-8748.826 grad(E)=35.633 E(BOND)=2243.287 E(ANGL)=2052.521 | | E(DIHE)=1469.403 E(IMPR)=234.933 E(VDW )=243.063 E(ELEC)=-15036.021 | | E(HARM)=0.000 E(CDIH)=16.418 E(NCS )=0.000 E(NOE )=27.569 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.159 E(kin)=47.491 temperature=3.349 | | Etotal =46.705 grad(E)=0.396 E(BOND)=53.365 E(ANGL)=33.937 | | E(DIHE)=10.447 E(IMPR)=9.762 E(VDW )=11.874 E(ELEC)=37.697 | | E(HARM)=0.000 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=4.898 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1494.320 E(kin)=7095.052 temperature=500.265 | | Etotal =-8589.372 grad(E)=35.845 E(BOND)=2267.107 E(ANGL)=2018.981 | | E(DIHE)=1508.479 E(IMPR)=226.700 E(VDW )=360.797 E(ELEC)=-15021.021 | | E(HARM)=0.000 E(CDIH)=15.453 E(NCS )=0.000 E(NOE )=34.132 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=425.689 E(kin)=49.665 temperature=3.502 | | Etotal =424.562 grad(E)=0.563 E(BOND)=72.075 E(ANGL)=46.626 | | E(DIHE)=61.847 E(IMPR)=15.027 E(VDW )=115.247 E(ELEC)=270.251 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=7.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1570.544 E(kin)=7008.340 temperature=494.151 | | Etotal =-8578.884 grad(E)=36.069 E(BOND)=2317.319 E(ANGL)=2015.155 | | E(DIHE)=1462.721 E(IMPR)=232.271 E(VDW )=184.903 E(ELEC)=-14832.048 | | E(HARM)=0.000 E(CDIH)=6.887 E(NCS )=0.000 E(NOE )=33.909 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1641.242 E(kin)=7082.694 temperature=499.394 | | Etotal =-8723.936 grad(E)=35.606 E(BOND)=2247.262 E(ANGL)=2000.375 | | E(DIHE)=1457.454 E(IMPR)=239.104 E(VDW )=181.665 E(ELEC)=-14893.255 | | E(HARM)=0.000 E(CDIH)=11.867 E(NCS )=0.000 E(NOE )=31.591 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.765 E(kin)=43.338 temperature=3.056 | | Etotal =57.198 grad(E)=0.336 E(BOND)=60.222 E(ANGL)=37.984 | | E(DIHE)=8.342 E(IMPR)=7.393 E(VDW )=28.128 E(ELEC)=84.344 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=2.968 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1498.087 E(kin)=7094.735 temperature=500.243 | | Etotal =-8592.823 grad(E)=35.839 E(BOND)=2266.598 E(ANGL)=2018.504 | | E(DIHE)=1507.171 E(IMPR)=227.018 E(VDW )=356.204 E(ELEC)=-15017.745 | | E(HARM)=0.000 E(CDIH)=15.361 E(NCS )=0.000 E(NOE )=34.067 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=420.856 E(kin)=49.551 temperature=3.494 | | Etotal =419.723 grad(E)=0.559 E(BOND)=71.864 E(ANGL)=46.518 | | E(DIHE)=61.594 E(IMPR)=15.008 E(VDW )=117.317 E(ELEC)=267.868 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=7.168 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 554857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1723.518 E(kin)=7076.573 temperature=498.962 | | Etotal =-8800.091 grad(E)=35.368 E(BOND)=2229.146 E(ANGL)=2009.921 | | E(DIHE)=1481.160 E(IMPR)=243.350 E(VDW )=240.007 E(ELEC)=-15049.371 | | E(HARM)=0.000 E(CDIH)=10.123 E(NCS )=0.000 E(NOE )=35.573 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1589.978 E(kin)=7110.611 temperature=501.362 | | Etotal =-8700.589 grad(E)=35.773 E(BOND)=2261.438 E(ANGL)=2033.004 | | E(DIHE)=1479.843 E(IMPR)=244.044 E(VDW )=254.739 E(ELEC)=-15023.906 | | E(HARM)=0.000 E(CDIH)=14.483 E(NCS )=0.000 E(NOE )=35.764 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.299 E(kin)=44.412 temperature=3.131 | | Etotal =87.049 grad(E)=0.230 E(BOND)=56.540 E(ANGL)=25.608 | | E(DIHE)=8.436 E(IMPR)=4.744 E(VDW )=32.398 E(ELEC)=82.101 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=2.942 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1500.385 E(kin)=7095.132 temperature=500.271 | | Etotal =-8595.517 grad(E)=35.838 E(BOND)=2266.469 E(ANGL)=2018.866 | | E(DIHE)=1506.488 E(IMPR)=227.444 E(VDW )=353.667 E(ELEC)=-15017.899 | | E(HARM)=0.000 E(CDIH)=15.339 E(NCS )=0.000 E(NOE )=34.109 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=415.942 E(kin)=49.491 temperature=3.490 | | Etotal =415.013 grad(E)=0.553 E(BOND)=71.525 E(ANGL)=46.166 | | E(DIHE)=60.983 E(IMPR)=15.075 E(VDW )=117.031 E(ELEC)=264.818 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=7.098 | | 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] : -11.23154 -22.32198 -2.88245 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: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4758 SELRPN: 0 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 velocity [A/ps] : -0.02646 -0.02285 0.00733 ang. mom. [amu A/ps] :-221129.23578 149988.62914 142091.97177 kin. ener. [Kcal/mol] : 0.36272 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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 12478 exclusions, 4287 interactions(1-4) and 8191 GB exclusions NBONDS: found 555734 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)=-581.587 E(kin)=7121.669 temperature=502.142 | | Etotal =-7703.256 grad(E)=34.833 E(BOND)=2183.547 E(ANGL)=2067.574 | | E(DIHE)=2468.601 E(IMPR)=340.690 E(VDW )=240.007 E(ELEC)=-15049.371 | | E(HARM)=0.000 E(CDIH)=10.123 E(NCS )=0.000 E(NOE )=35.573 | | 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 555964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-719.458 E(kin)=7053.521 temperature=497.337 | | Etotal =-7772.980 grad(E)=35.808 E(BOND)=2298.840 E(ANGL)=2009.130 | | E(DIHE)=2332.802 E(IMPR)=289.288 E(VDW )=269.465 E(ELEC)=-15020.468 | | E(HARM)=0.000 E(CDIH)=18.162 E(NCS )=0.000 E(NOE )=29.802 | | 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)=-644.389 E(kin)=7109.230 temperature=501.265 | | Etotal =-7753.619 grad(E)=35.559 E(BOND)=2252.110 E(ANGL)=2071.633 | | E(DIHE)=2384.325 E(IMPR)=303.960 E(VDW )=269.198 E(ELEC)=-15087.109 | | E(HARM)=0.000 E(CDIH)=14.429 E(NCS )=0.000 E(NOE )=37.834 | | 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 50 steps ----------------------- | E(kin)+E(total)=47.710 E(kin)=39.352 temperature=2.775 | | Etotal =61.533 grad(E)=0.310 E(BOND)=37.412 E(ANGL)=25.225 | | E(DIHE)=35.024 E(IMPR)=11.647 E(VDW )=44.699 E(ELEC)=58.741 | | E(HARM)=0.000 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=9.500 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-773.577 E(kin)=7068.364 temperature=498.383 | | Etotal =-7841.942 grad(E)=35.373 E(BOND)=2233.882 E(ANGL)=2040.736 | | E(DIHE)=2284.520 E(IMPR)=268.620 E(VDW )=281.207 E(ELEC)=-15001.004 | | E(HARM)=0.000 E(CDIH)=20.068 E(NCS )=0.000 E(NOE )=30.028 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-788.216 E(kin)=7097.047 temperature=500.406 | | Etotal =-7885.263 grad(E)=35.381 E(BOND)=2237.653 E(ANGL)=2010.728 | | E(DIHE)=2310.108 E(IMPR)=268.623 E(VDW )=241.535 E(ELEC)=-15004.960 | | E(HARM)=0.000 E(CDIH)=14.947 E(NCS )=0.000 E(NOE )=36.104 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.127 E(kin)=46.731 temperature=3.295 | | Etotal =48.045 grad(E)=0.191 E(BOND)=28.595 E(ANGL)=35.015 | | E(DIHE)=12.227 E(IMPR)=8.525 E(VDW )=23.710 E(ELEC)=31.710 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=6.610 | | E(COUP)=0.000 E(CARB)=0.000 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)=-716.303 E(kin)=7103.138 temperature=500.835 | | Etotal =-7819.441 grad(E)=35.470 E(BOND)=2244.881 E(ANGL)=2041.180 | | E(DIHE)=2347.217 E(IMPR)=286.292 E(VDW )=255.367 E(ELEC)=-15046.035 | | E(HARM)=0.000 E(CDIH)=14.688 E(NCS )=0.000 E(NOE )=36.969 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=83.018 E(kin)=43.627 temperature=3.076 | | Etotal =85.906 grad(E)=0.272 E(BOND)=34.072 E(ANGL)=43.111 | | E(DIHE)=45.444 E(IMPR)=20.404 E(VDW )=38.359 E(ELEC)=62.571 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=8.229 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-777.423 E(kin)=7079.522 temperature=499.170 | | Etotal =-7856.946 grad(E)=35.484 E(BOND)=2272.085 E(ANGL)=1978.738 | | E(DIHE)=2325.582 E(IMPR)=270.591 E(VDW )=310.384 E(ELEC)=-15051.991 | | E(HARM)=0.000 E(CDIH)=12.989 E(NCS )=0.000 E(NOE )=24.676 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-815.084 E(kin)=7092.670 temperature=500.097 | | Etotal =-7907.755 grad(E)=35.377 E(BOND)=2238.167 E(ANGL)=1995.490 | | E(DIHE)=2313.733 E(IMPR)=273.040 E(VDW )=307.615 E(ELEC)=-15083.442 | | E(HARM)=0.000 E(CDIH)=16.844 E(NCS )=0.000 E(NOE )=30.797 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.542 E(kin)=36.248 temperature=2.556 | | Etotal =43.976 grad(E)=0.175 E(BOND)=28.867 E(ANGL)=27.885 | | E(DIHE)=12.104 E(IMPR)=10.470 E(VDW )=17.517 E(ELEC)=22.686 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=3.178 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-749.230 E(kin)=7099.649 temperature=500.589 | | Etotal =-7848.879 grad(E)=35.439 E(BOND)=2242.643 E(ANGL)=2025.950 | | E(DIHE)=2336.055 E(IMPR)=281.874 E(VDW )=272.783 E(ELEC)=-15058.504 | | E(HARM)=0.000 E(CDIH)=15.407 E(NCS )=0.000 E(NOE )=34.912 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=84.230 E(kin)=41.607 temperature=2.934 | | Etotal =85.426 grad(E)=0.248 E(BOND)=32.584 E(ANGL)=44.296 | | E(DIHE)=40.924 E(IMPR)=18.791 E(VDW )=41.108 E(ELEC)=55.611 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=7.548 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-731.617 E(kin)=7105.591 temperature=501.008 | | Etotal =-7837.208 grad(E)=35.345 E(BOND)=2219.936 E(ANGL)=2004.494 | | E(DIHE)=2286.376 E(IMPR)=269.222 E(VDW )=255.333 E(ELEC)=-14924.931 | | E(HARM)=0.000 E(CDIH)=18.302 E(NCS )=0.000 E(NOE )=34.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-769.737 E(kin)=7085.729 temperature=499.608 | | Etotal =-7855.466 grad(E)=35.393 E(BOND)=2241.382 E(ANGL)=2028.978 | | E(DIHE)=2295.373 E(IMPR)=271.861 E(VDW )=273.551 E(ELEC)=-15011.633 | | E(HARM)=0.000 E(CDIH)=16.439 E(NCS )=0.000 E(NOE )=28.583 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.884 E(kin)=38.212 temperature=2.694 | | Etotal =46.464 grad(E)=0.242 E(BOND)=34.448 E(ANGL)=31.647 | | E(DIHE)=10.704 E(IMPR)=6.720 E(VDW )=20.641 E(ELEC)=40.639 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=5.630 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-754.357 E(kin)=7096.169 temperature=500.344 | | Etotal =-7850.526 grad(E)=35.428 E(BOND)=2242.328 E(ANGL)=2026.707 | | E(DIHE)=2325.885 E(IMPR)=279.371 E(VDW )=272.975 E(ELEC)=-15046.786 | | E(HARM)=0.000 E(CDIH)=15.665 E(NCS )=0.000 E(NOE )=33.329 | | 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 200 steps ----------------------- | E(kin)+E(total)=74.615 E(kin)=41.228 temperature=2.907 | | Etotal =77.596 grad(E)=0.247 E(BOND)=33.065 E(ANGL)=41.517 | | E(DIHE)=39.938 E(IMPR)=17.174 E(VDW )=37.068 E(ELEC)=56.073 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=7.627 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 velocity [A/ps] : -0.02884 0.07792 -0.04579 ang. mom. [amu A/ps] : 8478.42421-108049.96562 144722.86536 kin. ener. [Kcal/mol] : 2.55854 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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)=-909.641 E(kin)=6804.647 temperature=479.789 | | Etotal =-7714.289 grad(E)=34.841 E(BOND)=2175.511 E(ANGL)=2064.150 | | E(DIHE)=2286.376 E(IMPR)=376.911 E(VDW )=255.333 E(ELEC)=-14924.931 | | E(HARM)=0.000 E(CDIH)=18.302 E(NCS )=0.000 E(NOE )=34.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1379.303 E(kin)=6642.121 temperature=468.329 | | Etotal =-8021.424 grad(E)=34.985 E(BOND)=2182.978 E(ANGL)=1993.861 | | E(DIHE)=2290.932 E(IMPR)=294.459 E(VDW )=162.271 E(ELEC)=-14983.512 | | E(HARM)=0.000 E(CDIH)=16.851 E(NCS )=0.000 E(NOE )=20.736 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1179.802 E(kin)=6792.226 temperature=478.913 | | Etotal =-7972.029 grad(E)=34.908 E(BOND)=2174.967 E(ANGL)=1998.413 | | E(DIHE)=2285.952 E(IMPR)=322.400 E(VDW )=177.024 E(ELEC)=-14972.464 | | E(HARM)=0.000 E(CDIH)=14.069 E(NCS )=0.000 E(NOE )=27.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.647 E(kin)=75.141 temperature=5.298 | | Etotal =130.877 grad(E)=0.452 E(BOND)=48.377 E(ANGL)=49.425 | | E(DIHE)=7.365 E(IMPR)=34.711 E(VDW )=25.936 E(ELEC)=32.605 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=3.958 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1431.405 E(kin)=6694.400 temperature=472.016 | | Etotal =-8125.805 grad(E)=34.845 E(BOND)=2203.652 E(ANGL)=1960.988 | | E(DIHE)=2293.955 E(IMPR)=289.322 E(VDW )=229.009 E(ELEC)=-15145.136 | | E(HARM)=0.000 E(CDIH)=10.291 E(NCS )=0.000 E(NOE )=32.114 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1352.764 E(kin)=6743.970 temperature=475.511 | | Etotal =-8096.734 grad(E)=34.748 E(BOND)=2171.246 E(ANGL)=1954.464 | | E(DIHE)=2291.079 E(IMPR)=290.167 E(VDW )=237.830 E(ELEC)=-15083.591 | | E(HARM)=0.000 E(CDIH)=16.351 E(NCS )=0.000 E(NOE )=25.721 | | 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)=36.477 E(kin)=45.921 temperature=3.238 | | Etotal =60.763 grad(E)=0.255 E(BOND)=37.327 E(ANGL)=24.030 | | E(DIHE)=5.539 E(IMPR)=13.048 E(VDW )=51.244 E(ELEC)=50.496 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=3.979 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1266.283 E(kin)=6768.098 temperature=477.212 | | Etotal =-8034.381 grad(E)=34.828 E(BOND)=2173.106 E(ANGL)=1976.439 | | E(DIHE)=2288.515 E(IMPR)=306.283 E(VDW )=207.427 E(ELEC)=-15028.027 | | E(HARM)=0.000 E(CDIH)=15.210 E(NCS )=0.000 E(NOE )=26.666 | | E(COUP)=0.000 E(CARB)=0.000 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)=130.671 E(kin)=66.780 temperature=4.709 | | Etotal =119.575 grad(E)=0.376 E(BOND)=43.247 E(ANGL)=44.644 | | E(DIHE)=7.002 E(IMPR)=30.778 E(VDW )=50.731 E(ELEC)=69.956 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=4.080 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1314.963 E(kin)=6765.849 temperature=477.053 | | Etotal =-8080.812 grad(E)=34.474 E(BOND)=2168.810 E(ANGL)=1956.597 | | E(DIHE)=2289.669 E(IMPR)=342.171 E(VDW )=248.350 E(ELEC)=-15128.190 | | E(HARM)=0.000 E(CDIH)=7.864 E(NCS )=0.000 E(NOE )=33.917 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1366.312 E(kin)=6723.356 temperature=474.057 | | Etotal =-8089.668 grad(E)=34.807 E(BOND)=2180.381 E(ANGL)=1954.789 | | E(DIHE)=2282.129 E(IMPR)=303.786 E(VDW )=269.884 E(ELEC)=-15127.172 | | E(HARM)=0.000 E(CDIH)=11.602 E(NCS )=0.000 E(NOE )=34.933 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.700 E(kin)=41.569 temperature=2.931 | | Etotal =51.057 grad(E)=0.211 E(BOND)=37.458 E(ANGL)=23.445 | | E(DIHE)=9.352 E(IMPR)=14.063 E(VDW )=12.533 E(ELEC)=20.041 | | E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=2.634 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1299.626 E(kin)=6753.184 temperature=476.160 | | Etotal =-8052.810 grad(E)=34.821 E(BOND)=2175.531 E(ANGL)=1969.222 | | E(DIHE)=2286.386 E(IMPR)=305.451 E(VDW )=228.246 E(ELEC)=-15061.076 | | E(HARM)=0.000 E(CDIH)=14.007 E(NCS )=0.000 E(NOE )=29.422 | | 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 150 steps ----------------------- | E(kin)+E(total)=118.455 E(kin)=63.197 temperature=4.456 | | Etotal =105.263 grad(E)=0.330 E(BOND)=41.549 E(ANGL)=40.200 | | E(DIHE)=8.420 E(IMPR)=26.436 E(VDW )=51.332 E(ELEC)=74.705 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=5.348 | | 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 554971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1377.647 E(kin)=6742.269 temperature=475.391 | | Etotal =-8119.916 grad(E)=34.711 E(BOND)=2179.067 E(ANGL)=1890.823 | | E(DIHE)=2320.104 E(IMPR)=312.514 E(VDW )=264.315 E(ELEC)=-15138.765 | | E(HARM)=0.000 E(CDIH)=16.887 E(NCS )=0.000 E(NOE )=35.139 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1329.955 E(kin)=6744.357 temperature=475.538 | | Etotal =-8074.311 grad(E)=34.842 E(BOND)=2181.924 E(ANGL)=1943.056 | | E(DIHE)=2290.805 E(IMPR)=314.704 E(VDW )=226.337 E(ELEC)=-15077.971 | | E(HARM)=0.000 E(CDIH)=12.356 E(NCS )=0.000 E(NOE )=34.478 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.022 E(kin)=37.134 temperature=2.618 | | Etotal =44.280 grad(E)=0.228 E(BOND)=29.049 E(ANGL)=41.725 | | E(DIHE)=14.595 E(IMPR)=16.723 E(VDW )=23.046 E(ELEC)=39.634 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=3.398 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1307.208 E(kin)=6750.977 temperature=476.005 | | Etotal =-8058.186 grad(E)=34.826 E(BOND)=2177.130 E(ANGL)=1962.680 | | E(DIHE)=2287.491 E(IMPR)=307.764 E(VDW )=227.769 E(ELEC)=-15065.300 | | E(HARM)=0.000 E(CDIH)=13.594 E(NCS )=0.000 E(NOE )=30.686 | | 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 200 steps ----------------------- | E(kin)+E(total)=104.118 E(kin)=57.921 temperature=4.084 | | Etotal =94.272 grad(E)=0.308 E(BOND)=38.902 E(ANGL)=42.139 | | E(DIHE)=10.493 E(IMPR)=24.700 E(VDW )=45.932 E(ELEC)=68.058 | | E(HARM)=0.000 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=5.397 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 velocity [A/ps] : -0.00657 0.01152 0.01141 ang. mom. [amu A/ps] :-205068.95156 103464.94552 -59774.32744 kin. ener. [Kcal/mol] : 0.08702 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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)=-1573.610 E(kin)=6408.304 temperature=451.843 | | Etotal =-7981.914 grad(E)=34.304 E(BOND)=2135.506 E(ANGL)=1947.380 | | E(DIHE)=2320.104 E(IMPR)=437.520 E(VDW )=264.315 E(ELEC)=-15138.765 | | E(HARM)=0.000 E(CDIH)=16.887 E(NCS )=0.000 E(NOE )=35.139 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2015.384 E(kin)=6407.843 temperature=451.811 | | Etotal =-8423.227 grad(E)=33.966 E(BOND)=2165.529 E(ANGL)=1821.496 | | E(DIHE)=2309.736 E(IMPR)=366.227 E(VDW )=288.980 E(ELEC)=-15416.411 | | E(HARM)=0.000 E(CDIH)=6.438 E(NCS )=0.000 E(NOE )=34.778 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1806.118 E(kin)=6437.607 temperature=453.909 | | Etotal =-8243.725 grad(E)=34.018 E(BOND)=2133.344 E(ANGL)=1881.863 | | E(DIHE)=2294.607 E(IMPR)=377.147 E(VDW )=254.019 E(ELEC)=-15228.739 | | E(HARM)=0.000 E(CDIH)=12.431 E(NCS )=0.000 E(NOE )=31.601 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.291 E(kin)=39.307 temperature=2.771 | | Etotal =125.268 grad(E)=0.283 E(BOND)=32.225 E(ANGL)=38.621 | | E(DIHE)=12.033 E(IMPR)=14.151 E(VDW )=30.185 E(ELEC)=85.166 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=3.901 | | 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 555261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2061.512 E(kin)=6387.100 temperature=450.348 | | Etotal =-8448.612 grad(E)=33.669 E(BOND)=2127.337 E(ANGL)=1799.987 | | E(DIHE)=2295.771 E(IMPR)=320.609 E(VDW )=343.134 E(ELEC)=-15378.579 | | E(HARM)=0.000 E(CDIH)=9.407 E(NCS )=0.000 E(NOE )=33.723 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2105.972 E(kin)=6386.174 temperature=450.283 | | Etotal =-8492.146 grad(E)=33.664 E(BOND)=2090.840 E(ANGL)=1809.158 | | E(DIHE)=2283.330 E(IMPR)=332.884 E(VDW )=311.689 E(ELEC)=-15369.138 | | E(HARM)=0.000 E(CDIH)=11.794 E(NCS )=0.000 E(NOE )=37.296 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.717 E(kin)=46.610 temperature=3.286 | | Etotal =53.566 grad(E)=0.192 E(BOND)=28.714 E(ANGL)=29.627 | | E(DIHE)=10.380 E(IMPR)=11.962 E(VDW )=19.189 E(ELEC)=38.057 | | E(HARM)=0.000 E(CDIH)=3.250 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 100 steps ----------------------------- | E(kin)+E(total)=-1956.045 E(kin)=6411.891 temperature=452.096 | | Etotal =-8367.935 grad(E)=33.841 E(BOND)=2112.092 E(ANGL)=1845.511 | | E(DIHE)=2288.969 E(IMPR)=355.016 E(VDW )=282.854 E(ELEC)=-15298.939 | | E(HARM)=0.000 E(CDIH)=12.113 E(NCS )=0.000 E(NOE )=34.449 | | E(COUP)=0.000 E(CARB)=0.000 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)=176.510 E(kin)=50.200 temperature=3.540 | | Etotal =157.191 grad(E)=0.300 E(BOND)=37.190 E(ANGL)=50.062 | | E(DIHE)=12.572 E(IMPR)=25.719 E(VDW )=38.355 E(ELEC)=96.326 | | E(HARM)=0.000 E(CDIH)=4.185 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 | ------------------------------------------------------------------------------- NBONDS: found 555787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2182.006 E(kin)=6390.369 temperature=450.579 | | Etotal =-8572.375 grad(E)=33.688 E(BOND)=2154.510 E(ANGL)=1766.192 | | E(DIHE)=2271.695 E(IMPR)=332.076 E(VDW )=356.922 E(ELEC)=-15513.793 | | E(HARM)=0.000 E(CDIH)=22.181 E(NCS )=0.000 E(NOE )=37.842 | | 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)=-2143.725 E(kin)=6397.828 temperature=451.105 | | Etotal =-8541.553 grad(E)=33.664 E(BOND)=2094.472 E(ANGL)=1812.992 | | E(DIHE)=2280.348 E(IMPR)=328.577 E(VDW )=354.700 E(ELEC)=-15458.422 | | E(HARM)=0.000 E(CDIH)=15.281 E(NCS )=0.000 E(NOE )=30.500 | | 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)=31.459 E(kin)=49.922 temperature=3.520 | | Etotal =48.001 grad(E)=0.247 E(BOND)=35.450 E(ANGL)=31.627 | | E(DIHE)=9.104 E(IMPR)=6.001 E(VDW )=23.556 E(ELEC)=37.507 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=4.985 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2018.605 E(kin)=6407.203 temperature=451.766 | | Etotal =-8425.808 grad(E)=33.782 E(BOND)=2106.219 E(ANGL)=1834.671 | | E(DIHE)=2286.095 E(IMPR)=346.203 E(VDW )=306.803 E(ELEC)=-15352.100 | | E(HARM)=0.000 E(CDIH)=13.169 E(NCS )=0.000 E(NOE )=33.133 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.082 E(kin)=50.544 temperature=3.564 | | Etotal =154.723 grad(E)=0.296 E(BOND)=37.550 E(ANGL)=47.320 | | E(DIHE)=12.228 E(IMPR)=24.664 E(VDW )=48.091 E(ELEC)=110.937 | | E(HARM)=0.000 E(CDIH)=4.348 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 | ------------------------------------------------------------------------------- NBONDS: found 556527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2239.379 E(kin)=6392.834 temperature=450.752 | | Etotal =-8632.213 grad(E)=33.263 E(BOND)=2063.034 E(ANGL)=1816.054 | | E(DIHE)=2301.946 E(IMPR)=343.268 E(VDW )=250.252 E(ELEC)=-15447.107 | | E(HARM)=0.000 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=34.380 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2230.905 E(kin)=6388.410 temperature=450.441 | | Etotal =-8619.316 grad(E)=33.525 E(BOND)=2080.527 E(ANGL)=1818.955 | | E(DIHE)=2283.184 E(IMPR)=334.069 E(VDW )=305.914 E(ELEC)=-15489.198 | | E(HARM)=0.000 E(CDIH)=12.215 E(NCS )=0.000 E(NOE )=35.017 | | 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)=25.260 E(kin)=46.731 temperature=3.295 | | Etotal =46.652 grad(E)=0.258 E(BOND)=27.509 E(ANGL)=30.328 | | E(DIHE)=15.511 E(IMPR)=7.422 E(VDW )=45.574 E(ELEC)=32.979 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=4.579 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2071.680 E(kin)=6402.505 temperature=451.434 | | Etotal =-8474.185 grad(E)=33.718 E(BOND)=2099.796 E(ANGL)=1830.742 | | E(DIHE)=2285.367 E(IMPR)=343.169 E(VDW )=306.581 E(ELEC)=-15386.374 | | E(HARM)=0.000 E(CDIH)=12.930 E(NCS )=0.000 E(NOE )=33.604 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.087 E(kin)=50.281 temperature=3.545 | | Etotal =159.748 grad(E)=0.307 E(BOND)=37.019 E(ANGL)=44.223 | | E(DIHE)=13.186 E(IMPR)=22.308 E(VDW )=47.476 E(ELEC)=114.133 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=5.688 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 velocity [A/ps] : 0.06958 0.05131 -0.02816 ang. mom. [amu A/ps] : 49406.81421 12054.38629 170725.10627 kin. ener. [Kcal/mol] : 2.35053 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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)=-2438.393 E(kin)=6041.560 temperature=425.985 | | Etotal =-8479.953 grad(E)=32.911 E(BOND)=2023.665 E(ANGL)=1870.377 | | E(DIHE)=2301.946 E(IMPR)=480.575 E(VDW )=250.252 E(ELEC)=-15447.107 | | E(HARM)=0.000 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=34.380 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2806.865 E(kin)=6039.908 temperature=425.868 | | Etotal =-8846.773 grad(E)=32.493 E(BOND)=2028.404 E(ANGL)=1695.138 | | E(DIHE)=2275.014 E(IMPR)=385.844 E(VDW )=328.504 E(ELEC)=-15602.346 | | E(HARM)=0.000 E(CDIH)=15.704 E(NCS )=0.000 E(NOE )=26.966 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2669.167 E(kin)=6072.982 temperature=428.200 | | Etotal =-8742.150 grad(E)=32.551 E(BOND)=1989.947 E(ANGL)=1765.339 | | E(DIHE)=2304.064 E(IMPR)=386.742 E(VDW )=322.141 E(ELEC)=-15555.047 | | E(HARM)=0.000 E(CDIH)=13.882 E(NCS )=0.000 E(NOE )=30.783 | | 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)=111.639 E(kin)=46.740 temperature=3.296 | | Etotal =98.489 grad(E)=0.302 E(BOND)=30.127 E(ANGL)=51.827 | | E(DIHE)=14.180 E(IMPR)=26.343 E(VDW )=39.067 E(ELEC)=61.399 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=3.589 | | 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 557554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2915.608 E(kin)=6020.115 temperature=424.472 | | Etotal =-8935.723 grad(E)=32.201 E(BOND)=1965.599 E(ANGL)=1692.217 | | E(DIHE)=2300.340 E(IMPR)=337.406 E(VDW )=323.897 E(ELEC)=-15602.502 | | E(HARM)=0.000 E(CDIH)=15.370 E(NCS )=0.000 E(NOE )=31.950 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2844.603 E(kin)=6040.026 temperature=425.876 | | Etotal =-8884.629 grad(E)=32.306 E(BOND)=1967.415 E(ANGL)=1719.271 | | E(DIHE)=2288.952 E(IMPR)=365.928 E(VDW )=351.212 E(ELEC)=-15625.391 | | E(HARM)=0.000 E(CDIH)=14.000 E(NCS )=0.000 E(NOE )=33.986 | | 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 50 steps ----------------------- | E(kin)+E(total)=48.432 E(kin)=39.201 temperature=2.764 | | Etotal =63.244 grad(E)=0.250 E(BOND)=35.954 E(ANGL)=29.455 | | E(DIHE)=12.330 E(IMPR)=18.839 E(VDW )=36.874 E(ELEC)=63.923 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=6.110 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2756.885 E(kin)=6056.504 temperature=427.038 | | Etotal =-8813.389 grad(E)=32.428 E(BOND)=1978.681 E(ANGL)=1742.305 | | E(DIHE)=2296.508 E(IMPR)=376.335 E(VDW )=336.676 E(ELEC)=-15590.219 | | E(HARM)=0.000 E(CDIH)=13.941 E(NCS )=0.000 E(NOE )=32.385 | | 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 100 steps ----------------------- | E(kin)+E(total)=122.877 E(kin)=46.176 temperature=3.256 | | Etotal =109.202 grad(E)=0.303 E(BOND)=35.030 E(ANGL)=48.035 | | E(DIHE)=15.285 E(IMPR)=25.155 E(VDW )=40.672 E(ELEC)=71.869 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=5.260 | | 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 558247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2913.465 E(kin)=6021.790 temperature=424.591 | | Etotal =-8935.256 grad(E)=32.664 E(BOND)=1968.978 E(ANGL)=1740.395 | | E(DIHE)=2272.235 E(IMPR)=335.278 E(VDW )=285.083 E(ELEC)=-15587.474 | | E(HARM)=0.000 E(CDIH)=16.201 E(NCS )=0.000 E(NOE )=34.049 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2868.559 E(kin)=6028.851 temperature=425.088 | | Etotal =-8897.411 grad(E)=32.294 E(BOND)=1963.205 E(ANGL)=1722.655 | | E(DIHE)=2278.631 E(IMPR)=352.465 E(VDW )=295.593 E(ELEC)=-15555.074 | | E(HARM)=0.000 E(CDIH)=11.180 E(NCS )=0.000 E(NOE )=33.935 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.766 E(kin)=43.630 temperature=3.076 | | Etotal =55.063 grad(E)=0.360 E(BOND)=38.324 E(ANGL)=31.571 | | E(DIHE)=11.763 E(IMPR)=11.624 E(VDW )=17.647 E(ELEC)=31.647 | | E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=1.920 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2794.110 E(kin)=6047.286 temperature=426.388 | | Etotal =-8841.396 grad(E)=32.383 E(BOND)=1973.522 E(ANGL)=1735.755 | | E(DIHE)=2290.549 E(IMPR)=368.378 E(VDW )=322.982 E(ELEC)=-15578.504 | | E(HARM)=0.000 E(CDIH)=13.020 E(NCS )=0.000 E(NOE )=32.901 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.967 E(kin)=47.180 temperature=3.327 | | Etotal =102.613 grad(E)=0.329 E(BOND)=36.890 E(ANGL)=44.230 | | E(DIHE)=16.520 E(IMPR)=24.362 E(VDW )=39.770 E(ELEC)=63.653 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=4.496 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3102.540 E(kin)=5978.627 temperature=421.547 | | Etotal =-9081.167 grad(E)=32.647 E(BOND)=1939.909 E(ANGL)=1720.876 | | E(DIHE)=2277.651 E(IMPR)=367.455 E(VDW )=224.274 E(ELEC)=-15659.217 | | E(HARM)=0.000 E(CDIH)=10.271 E(NCS )=0.000 E(NOE )=37.614 | | 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)=-3027.799 E(kin)=6050.708 temperature=426.630 | | Etotal =-9078.507 grad(E)=32.027 E(BOND)=1939.179 E(ANGL)=1696.227 | | E(DIHE)=2290.358 E(IMPR)=348.678 E(VDW )=220.409 E(ELEC)=-15622.080 | | E(HARM)=0.000 E(CDIH)=9.323 E(NCS )=0.000 E(NOE )=39.399 | | 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)=48.457 E(kin)=45.822 temperature=3.231 | | Etotal =60.484 grad(E)=0.429 E(BOND)=34.386 E(ANGL)=36.880 | | E(DIHE)=8.846 E(IMPR)=10.961 E(VDW )=25.056 E(ELEC)=28.313 | | E(HARM)=0.000 E(CDIH)=2.614 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 200 steps ----------------------------- | E(kin)+E(total)=-2852.532 E(kin)=6048.142 temperature=426.449 | | Etotal =-8900.674 grad(E)=32.294 E(BOND)=1964.936 E(ANGL)=1725.873 | | E(DIHE)=2290.501 E(IMPR)=363.453 E(VDW )=297.339 E(ELEC)=-15589.398 | | E(HARM)=0.000 E(CDIH)=12.096 E(NCS )=0.000 E(NOE )=34.526 | | 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 200 steps ----------------------- | E(kin)+E(total)=144.012 E(kin)=46.867 temperature=3.305 | | Etotal =139.116 grad(E)=0.389 E(BOND)=39.210 E(ANGL)=45.828 | | E(DIHE)=14.975 E(IMPR)=23.408 E(VDW )=57.584 E(ELEC)=59.960 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=5.399 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 velocity [A/ps] : -0.02214 -0.02765 0.02173 ang. mom. [amu A/ps] : 230829.72386 31639.89130-286659.22681 kin. ener. [Kcal/mol] : 0.49096 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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)=-3143.383 E(kin)=5774.240 temperature=407.136 | | Etotal =-8917.623 grad(E)=32.439 E(BOND)=1905.652 E(ANGL)=1771.695 | | E(DIHE)=2277.651 E(IMPR)=514.436 E(VDW )=224.274 E(ELEC)=-15659.217 | | E(HARM)=0.000 E(CDIH)=10.271 E(NCS )=0.000 E(NOE )=37.614 | | 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 562120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3681.891 E(kin)=5716.780 temperature=403.085 | | Etotal =-9398.671 grad(E)=31.429 E(BOND)=1816.526 E(ANGL)=1675.525 | | E(DIHE)=2275.241 E(IMPR)=338.553 E(VDW )=327.564 E(ELEC)=-15874.920 | | E(HARM)=0.000 E(CDIH)=8.962 E(NCS )=0.000 E(NOE )=33.878 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3474.737 E(kin)=5737.875 temperature=404.572 | | Etotal =-9212.612 grad(E)=31.844 E(BOND)=1905.736 E(ANGL)=1683.731 | | E(DIHE)=2283.627 E(IMPR)=398.540 E(VDW )=239.440 E(ELEC)=-15769.970 | | E(HARM)=0.000 E(CDIH)=9.096 E(NCS )=0.000 E(NOE )=37.188 | | 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)=158.206 E(kin)=39.624 temperature=2.794 | | Etotal =136.251 grad(E)=0.307 E(BOND)=38.365 E(ANGL)=47.742 | | E(DIHE)=10.911 E(IMPR)=40.309 E(VDW )=55.015 E(ELEC)=92.869 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=7.683 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3807.746 E(kin)=5711.231 temperature=402.693 | | Etotal =-9518.978 grad(E)=31.421 E(BOND)=1851.524 E(ANGL)=1647.380 | | E(DIHE)=2276.199 E(IMPR)=330.640 E(VDW )=432.063 E(ELEC)=-16097.199 | | E(HARM)=0.000 E(CDIH)=10.926 E(NCS )=0.000 E(NOE )=29.488 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3734.984 E(kin)=5688.597 temperature=401.097 | | Etotal =-9423.581 grad(E)=31.518 E(BOND)=1878.704 E(ANGL)=1631.067 | | E(DIHE)=2277.353 E(IMPR)=355.563 E(VDW )=337.181 E(ELEC)=-15945.652 | | E(HARM)=0.000 E(CDIH)=9.762 E(NCS )=0.000 E(NOE )=32.440 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.989 E(kin)=34.929 temperature=2.463 | | Etotal =63.114 grad(E)=0.205 E(BOND)=29.743 E(ANGL)=26.098 | | E(DIHE)=4.880 E(IMPR)=13.751 E(VDW )=42.007 E(ELEC)=74.909 | | E(HARM)=0.000 E(CDIH)=4.016 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3604.861 E(kin)=5713.236 temperature=402.835 | | Etotal =-9318.097 grad(E)=31.681 E(BOND)=1892.220 E(ANGL)=1657.399 | | E(DIHE)=2280.490 E(IMPR)=377.052 E(VDW )=288.310 E(ELEC)=-15857.811 | | E(HARM)=0.000 E(CDIH)=9.429 E(NCS )=0.000 E(NOE )=34.814 | | E(COUP)=0.000 E(CARB)=0.000 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)=175.203 E(kin)=44.745 temperature=3.155 | | Etotal =149.669 grad(E)=0.308 E(BOND)=36.891 E(ANGL)=46.622 | | E(DIHE)=9.015 E(IMPR)=36.996 E(VDW )=69.166 E(ELEC)=121.795 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=6.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3868.656 E(kin)=5632.941 temperature=397.173 | | Etotal =-9501.597 grad(E)=31.621 E(BOND)=1865.703 E(ANGL)=1670.159 | | E(DIHE)=2257.162 E(IMPR)=359.000 E(VDW )=383.070 E(ELEC)=-16077.607 | | E(HARM)=0.000 E(CDIH)=13.881 E(NCS )=0.000 E(NOE )=27.036 | | 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)=-3862.158 E(kin)=5678.825 temperature=400.408 | | Etotal =-9540.983 grad(E)=31.376 E(BOND)=1874.633 E(ANGL)=1618.258 | | E(DIHE)=2271.513 E(IMPR)=364.088 E(VDW )=422.024 E(ELEC)=-16138.316 | | E(HARM)=0.000 E(CDIH)=13.863 E(NCS )=0.000 E(NOE )=32.953 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.696 E(kin)=34.116 temperature=2.405 | | Etotal =39.789 grad(E)=0.232 E(BOND)=36.502 E(ANGL)=26.902 | | E(DIHE)=9.149 E(IMPR)=16.398 E(VDW )=17.871 E(ELEC)=51.610 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=3.706 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3690.627 E(kin)=5701.766 temperature=402.026 | | Etotal =-9392.392 grad(E)=31.579 E(BOND)=1886.357 E(ANGL)=1644.352 | | E(DIHE)=2277.498 E(IMPR)=372.731 E(VDW )=332.882 E(ELEC)=-15951.312 | | E(HARM)=0.000 E(CDIH)=10.907 E(NCS )=0.000 E(NOE )=34.194 | | E(COUP)=0.000 E(CARB)=0.000 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)=188.282 E(kin)=44.563 temperature=3.142 | | Etotal =162.792 grad(E)=0.319 E(BOND)=37.685 E(ANGL)=45.064 | | E(DIHE)=9.999 E(IMPR)=32.240 E(VDW )=85.258 E(ELEC)=168.114 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=6.041 | | 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 567825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3912.745 E(kin)=5647.126 temperature=398.173 | | Etotal =-9559.871 grad(E)=31.592 E(BOND)=1844.264 E(ANGL)=1677.121 | | E(DIHE)=2278.555 E(IMPR)=356.392 E(VDW )=340.603 E(ELEC)=-16096.768 | | E(HARM)=0.000 E(CDIH)=10.404 E(NCS )=0.000 E(NOE )=29.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3879.356 E(kin)=5679.252 temperature=400.439 | | Etotal =-9558.608 grad(E)=31.325 E(BOND)=1858.961 E(ANGL)=1617.112 | | E(DIHE)=2271.527 E(IMPR)=356.438 E(VDW )=344.804 E(ELEC)=-16049.914 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=28.645 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.640 E(kin)=34.295 temperature=2.418 | | Etotal =38.236 grad(E)=0.242 E(BOND)=35.705 E(ANGL)=28.752 | | E(DIHE)=6.700 E(IMPR)=11.514 E(VDW )=14.190 E(ELEC)=36.379 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=3.047 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3737.809 E(kin)=5696.137 temperature=401.629 | | Etotal =-9433.946 grad(E)=31.516 E(BOND)=1879.508 E(ANGL)=1637.542 | | E(DIHE)=2276.005 E(IMPR)=368.657 E(VDW )=335.862 E(ELEC)=-15975.963 | | E(HARM)=0.000 E(CDIH)=11.635 E(NCS )=0.000 E(NOE )=32.807 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.628 E(kin)=43.341 temperature=3.056 | | Etotal =159.442 grad(E)=0.321 E(BOND)=39.046 E(ANGL)=43.230 | | E(DIHE)=9.638 E(IMPR)=29.368 E(VDW )=74.355 E(ELEC)=152.809 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=5.955 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 velocity [A/ps] : -0.03098 -0.00364 0.07373 ang. mom. [amu A/ps] : 120697.69553 -64988.18067 88491.64296 kin. ener. [Kcal/mol] : 1.82228 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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)=-4100.766 E(kin)=5298.055 temperature=373.561 | | Etotal =-9398.821 grad(E)=31.472 E(BOND)=1812.684 E(ANGL)=1727.194 | | E(DIHE)=2278.555 E(IMPR)=498.949 E(VDW )=340.603 E(ELEC)=-16096.768 | | E(HARM)=0.000 E(CDIH)=10.404 E(NCS )=0.000 E(NOE )=29.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4532.392 E(kin)=5295.147 temperature=373.356 | | Etotal =-9827.539 grad(E)=30.952 E(BOND)=1819.622 E(ANGL)=1540.179 | | E(DIHE)=2281.489 E(IMPR)=351.100 E(VDW )=359.235 E(ELEC)=-16223.667 | | E(HARM)=0.000 E(CDIH)=9.172 E(NCS )=0.000 E(NOE )=35.330 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4361.529 E(kin)=5372.279 temperature=378.794 | | Etotal =-9733.808 grad(E)=30.650 E(BOND)=1803.224 E(ANGL)=1572.014 | | E(DIHE)=2272.618 E(IMPR)=380.005 E(VDW )=337.230 E(ELEC)=-16137.321 | | E(HARM)=0.000 E(CDIH)=10.857 E(NCS )=0.000 E(NOE )=27.566 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.523 E(kin)=43.869 temperature=3.093 | | Etotal =125.843 grad(E)=0.438 E(BOND)=26.273 E(ANGL)=47.338 | | E(DIHE)=5.502 E(IMPR)=31.152 E(VDW )=21.035 E(ELEC)=58.919 | | E(HARM)=0.000 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=5.905 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4713.350 E(kin)=5292.763 temperature=373.188 | | Etotal =-10006.113 grad(E)=30.246 E(BOND)=1782.398 E(ANGL)=1488.193 | | E(DIHE)=2272.292 E(IMPR)=357.339 E(VDW )=416.716 E(ELEC)=-16357.839 | | E(HARM)=0.000 E(CDIH)=9.033 E(NCS )=0.000 E(NOE )=25.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4642.935 E(kin)=5338.863 temperature=376.438 | | Etotal =-9981.797 grad(E)=30.304 E(BOND)=1785.642 E(ANGL)=1524.495 | | E(DIHE)=2276.638 E(IMPR)=362.158 E(VDW )=381.784 E(ELEC)=-16353.383 | | E(HARM)=0.000 E(CDIH)=11.319 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)=76.932 E(kin)=50.030 temperature=3.528 | | Etotal =86.402 grad(E)=0.470 E(BOND)=30.369 E(ANGL)=35.702 | | E(DIHE)=9.956 E(IMPR)=12.146 E(VDW )=15.843 E(ELEC)=54.564 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=5.361 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4502.232 E(kin)=5355.571 temperature=377.616 | | Etotal =-9857.803 grad(E)=30.477 E(BOND)=1794.433 E(ANGL)=1548.254 | | E(DIHE)=2274.628 E(IMPR)=371.081 E(VDW )=359.507 E(ELEC)=-16245.352 | | E(HARM)=0.000 E(CDIH)=11.088 E(NCS )=0.000 E(NOE )=28.558 | | 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 100 steps ----------------------- | E(kin)+E(total)=179.479 E(kin)=49.929 temperature=3.520 | | Etotal =164.395 grad(E)=0.486 E(BOND)=29.725 E(ANGL)=48.191 | | E(DIHE)=8.291 E(IMPR)=25.271 E(VDW )=29.035 E(ELEC)=122.045 | | E(HARM)=0.000 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=5.726 | | 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 571572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4764.795 E(kin)=5356.920 temperature=377.711 | | Etotal =-10121.714 grad(E)=29.837 E(BOND)=1766.161 E(ANGL)=1486.826 | | E(DIHE)=2273.144 E(IMPR)=367.856 E(VDW )=419.062 E(ELEC)=-16481.661 | | E(HARM)=0.000 E(CDIH)=14.578 E(NCS )=0.000 E(NOE )=32.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4705.135 E(kin)=5326.427 temperature=375.561 | | Etotal =-10031.562 grad(E)=30.210 E(BOND)=1771.699 E(ANGL)=1521.062 | | E(DIHE)=2277.794 E(IMPR)=340.289 E(VDW )=392.787 E(ELEC)=-16372.828 | | E(HARM)=0.000 E(CDIH)=9.633 E(NCS )=0.000 E(NOE )=28.002 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.061 E(kin)=33.785 temperature=2.382 | | Etotal =46.953 grad(E)=0.259 E(BOND)=22.588 E(ANGL)=21.460 | | E(DIHE)=7.270 E(IMPR)=16.991 E(VDW )=17.837 E(ELEC)=60.698 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=2.686 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4569.866 E(kin)=5345.856 temperature=376.931 | | Etotal =-9915.722 grad(E)=30.388 E(BOND)=1786.855 E(ANGL)=1539.190 | | E(DIHE)=2275.683 E(IMPR)=360.817 E(VDW )=370.600 E(ELEC)=-16287.844 | | E(HARM)=0.000 E(CDIH)=10.603 E(NCS )=0.000 E(NOE )=28.373 | | 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 150 steps ----------------------- | E(kin)+E(total)=175.643 E(kin)=47.235 temperature=3.330 | | Etotal =159.566 grad(E)=0.442 E(BOND)=29.563 E(ANGL)=43.198 | | E(DIHE)=8.104 E(IMPR)=27.068 E(VDW )=30.235 E(ELEC)=121.529 | | E(HARM)=0.000 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=4.933 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4832.728 E(kin)=5347.304 temperature=377.033 | | Etotal =-10180.033 grad(E)=29.640 E(BOND)=1756.580 E(ANGL)=1469.567 | | E(DIHE)=2275.638 E(IMPR)=352.983 E(VDW )=475.798 E(ELEC)=-16554.210 | | E(HARM)=0.000 E(CDIH)=11.873 E(NCS )=0.000 E(NOE )=31.738 | | 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)=-4800.678 E(kin)=5325.916 temperature=375.525 | | Etotal =-10126.594 grad(E)=30.040 E(BOND)=1770.851 E(ANGL)=1513.888 | | E(DIHE)=2274.457 E(IMPR)=363.550 E(VDW )=470.905 E(ELEC)=-16564.942 | | E(HARM)=0.000 E(CDIH)=11.216 E(NCS )=0.000 E(NOE )=33.482 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.917 E(kin)=27.906 temperature=1.968 | | Etotal =31.524 grad(E)=0.234 E(BOND)=32.507 E(ANGL)=20.381 | | E(DIHE)=9.075 E(IMPR)=8.621 E(VDW )=26.155 E(ELEC)=41.264 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=4.867 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4627.569 E(kin)=5340.871 temperature=376.580 | | Etotal =-9968.440 grad(E)=30.301 E(BOND)=1782.854 E(ANGL)=1532.865 | | E(DIHE)=2275.377 E(IMPR)=361.500 E(VDW )=395.676 E(ELEC)=-16357.119 | | E(HARM)=0.000 E(CDIH)=10.756 E(NCS )=0.000 E(NOE )=29.650 | | 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 200 steps ----------------------- | E(kin)+E(total)=182.181 E(kin)=44.075 temperature=3.108 | | Etotal =166.379 grad(E)=0.428 E(BOND)=31.107 E(ANGL)=40.292 | | E(DIHE)=8.374 E(IMPR)=23.864 E(VDW )=52.374 E(ELEC)=160.933 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=5.391 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 velocity [A/ps] : 0.03209 0.02114 -0.01432 ang. mom. [amu A/ps] : 5911.21399 128840.08078 108538.55899 kin. ener. [Kcal/mol] : 0.47812 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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)=-4986.423 E(kin)=5039.722 temperature=355.346 | | Etotal =-10026.145 grad(E)=29.612 E(BOND)=1726.136 E(ANGL)=1512.706 | | E(DIHE)=2275.638 E(IMPR)=494.177 E(VDW )=475.798 E(ELEC)=-16554.210 | | E(HARM)=0.000 E(CDIH)=11.873 E(NCS )=0.000 E(NOE )=31.738 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5477.180 E(kin)=4971.914 temperature=350.565 | | Etotal =-10449.094 grad(E)=29.150 E(BOND)=1696.194 E(ANGL)=1436.771 | | E(DIHE)=2285.387 E(IMPR)=323.407 E(VDW )=489.354 E(ELEC)=-16726.255 | | E(HARM)=0.000 E(CDIH)=14.510 E(NCS )=0.000 E(NOE )=31.538 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5320.585 E(kin)=5022.963 temperature=354.164 | | Etotal =-10343.548 grad(E)=29.291 E(BOND)=1725.692 E(ANGL)=1458.016 | | E(DIHE)=2275.061 E(IMPR)=358.506 E(VDW )=519.282 E(ELEC)=-16726.804 | | E(HARM)=0.000 E(CDIH)=12.228 E(NCS )=0.000 E(NOE )=34.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.300 E(kin)=49.396 temperature=3.483 | | Etotal =121.094 grad(E)=0.254 E(BOND)=24.051 E(ANGL)=37.434 | | E(DIHE)=10.603 E(IMPR)=38.003 E(VDW )=25.897 E(ELEC)=68.001 | | E(HARM)=0.000 E(CDIH)=2.381 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 576527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5480.628 E(kin)=4949.724 temperature=349.000 | | Etotal =-10430.352 grad(E)=29.036 E(BOND)=1692.534 E(ANGL)=1504.078 | | E(DIHE)=2263.816 E(IMPR)=354.659 E(VDW )=462.422 E(ELEC)=-16736.394 | | E(HARM)=0.000 E(CDIH)=5.110 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5466.521 E(kin)=4963.563 temperature=349.976 | | Etotal =-10430.084 grad(E)=29.056 E(BOND)=1705.157 E(ANGL)=1445.008 | | E(DIHE)=2281.628 E(IMPR)=318.519 E(VDW )=510.829 E(ELEC)=-16735.378 | | E(HARM)=0.000 E(CDIH)=11.066 E(NCS )=0.000 E(NOE )=33.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.282 E(kin)=28.152 temperature=1.985 | | Etotal =29.529 grad(E)=0.190 E(BOND)=26.769 E(ANGL)=28.507 | | E(DIHE)=7.337 E(IMPR)=12.140 E(VDW )=39.367 E(ELEC)=26.512 | | E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=4.730 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5393.553 E(kin)=4993.263 temperature=352.070 | | Etotal =-10386.816 grad(E)=29.173 E(BOND)=1715.424 E(ANGL)=1451.512 | | E(DIHE)=2278.345 E(IMPR)=338.512 E(VDW )=515.055 E(ELEC)=-16731.091 | | E(HARM)=0.000 E(CDIH)=11.647 E(NCS )=0.000 E(NOE )=33.779 | | E(COUP)=0.000 E(CARB)=0.000 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)=131.593 E(kin)=49.983 temperature=3.524 | | Etotal =98.183 grad(E)=0.253 E(BOND)=27.439 E(ANGL)=33.901 | | E(DIHE)=9.691 E(IMPR)=34.577 E(VDW )=33.587 E(ELEC)=51.787 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=5.342 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5570.647 E(kin)=4966.526 temperature=350.185 | | Etotal =-10537.173 grad(E)=28.927 E(BOND)=1684.561 E(ANGL)=1454.498 | | E(DIHE)=2281.320 E(IMPR)=312.017 E(VDW )=519.742 E(ELEC)=-16825.908 | | E(HARM)=0.000 E(CDIH)=6.155 E(NCS )=0.000 E(NOE )=30.441 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5508.132 E(kin)=4975.843 temperature=350.842 | | Etotal =-10483.975 grad(E)=29.002 E(BOND)=1700.724 E(ANGL)=1460.141 | | E(DIHE)=2273.731 E(IMPR)=318.925 E(VDW )=490.947 E(ELEC)=-16767.843 | | E(HARM)=0.000 E(CDIH)=11.024 E(NCS )=0.000 E(NOE )=28.375 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.706 E(kin)=21.787 temperature=1.536 | | Etotal =42.219 grad(E)=0.100 E(BOND)=22.003 E(ANGL)=29.088 | | E(DIHE)=4.861 E(IMPR)=15.950 E(VDW )=32.371 E(ELEC)=40.967 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=2.668 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5431.746 E(kin)=4987.456 temperature=351.661 | | Etotal =-10419.202 grad(E)=29.116 E(BOND)=1710.524 E(ANGL)=1454.388 | | E(DIHE)=2276.807 E(IMPR)=331.983 E(VDW )=507.019 E(ELEC)=-16743.342 | | E(HARM)=0.000 E(CDIH)=11.439 E(NCS )=0.000 E(NOE )=31.978 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.731 E(kin)=43.488 temperature=3.066 | | Etotal =95.491 grad(E)=0.229 E(BOND)=26.671 E(ANGL)=32.631 | | E(DIHE)=8.672 E(IMPR)=31.098 E(VDW )=35.079 E(ELEC)=51.454 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=5.280 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5585.079 E(kin)=4953.221 temperature=349.247 | | Etotal =-10538.301 grad(E)=28.907 E(BOND)=1681.960 E(ANGL)=1449.065 | | E(DIHE)=2261.591 E(IMPR)=354.558 E(VDW )=493.854 E(ELEC)=-16807.443 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=22.237 | | 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)=-5618.330 E(kin)=4965.247 temperature=350.095 | | Etotal =-10583.577 grad(E)=28.847 E(BOND)=1687.909 E(ANGL)=1425.975 | | E(DIHE)=2269.728 E(IMPR)=327.161 E(VDW )=437.181 E(ELEC)=-16768.040 | | E(HARM)=0.000 E(CDIH)=10.783 E(NCS )=0.000 E(NOE )=25.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.063 E(kin)=31.061 temperature=2.190 | | Etotal =33.066 grad(E)=0.157 E(BOND)=26.077 E(ANGL)=26.536 | | E(DIHE)=7.224 E(IMPR)=10.009 E(VDW )=31.573 E(ELEC)=35.785 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=4.264 | | E(COUP)=0.000 E(CARB)=0.000 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)=-5478.392 E(kin)=4981.904 temperature=351.269 | | Etotal =-10460.296 grad(E)=29.049 E(BOND)=1704.870 E(ANGL)=1447.285 | | E(DIHE)=2275.037 E(IMPR)=330.778 E(VDW )=489.560 E(ELEC)=-16749.516 | | E(HARM)=0.000 E(CDIH)=11.275 E(NCS )=0.000 E(NOE )=30.415 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.238 E(kin)=41.858 temperature=2.951 | | Etotal =110.355 grad(E)=0.243 E(BOND)=28.274 E(ANGL)=33.556 | | E(DIHE)=8.880 E(IMPR)=27.472 E(VDW )=45.679 E(ELEC)=49.195 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=5.726 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 velocity [A/ps] : -0.03629 -0.00515 -0.01401 ang. mom. [amu A/ps] : 108756.37950 -5689.19840-114744.87071 kin. ener. [Kcal/mol] : 0.43782 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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)=-5750.197 E(kin)=4627.632 temperature=326.290 | | Etotal =-10377.829 grad(E)=29.027 E(BOND)=1652.061 E(ANGL)=1497.612 | | E(DIHE)=2261.591 E(IMPR)=496.382 E(VDW )=493.854 E(ELEC)=-16807.443 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=22.237 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6234.781 E(kin)=4719.780 temperature=332.787 | | Etotal =-10954.561 grad(E)=27.550 E(BOND)=1587.357 E(ANGL)=1320.381 | | E(DIHE)=2273.149 E(IMPR)=311.738 E(VDW )=478.079 E(ELEC)=-16967.306 | | E(HARM)=0.000 E(CDIH)=11.501 E(NCS )=0.000 E(NOE )=30.542 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6045.556 E(kin)=4669.769 temperature=329.261 | | Etotal =-10715.326 grad(E)=28.306 E(BOND)=1649.652 E(ANGL)=1375.590 | | E(DIHE)=2271.832 E(IMPR)=345.414 E(VDW )=465.101 E(ELEC)=-16864.561 | | E(HARM)=0.000 E(CDIH)=9.269 E(NCS )=0.000 E(NOE )=32.376 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.976 E(kin)=45.241 temperature=3.190 | | Etotal =119.702 grad(E)=0.375 E(BOND)=43.982 E(ANGL)=39.333 | | E(DIHE)=5.615 E(IMPR)=34.451 E(VDW )=17.449 E(ELEC)=34.696 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=3.744 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6300.624 E(kin)=4641.687 temperature=327.281 | | Etotal =-10942.311 grad(E)=27.554 E(BOND)=1598.854 E(ANGL)=1310.549 | | E(DIHE)=2283.133 E(IMPR)=302.780 E(VDW )=573.858 E(ELEC)=-17052.706 | | E(HARM)=0.000 E(CDIH)=13.237 E(NCS )=0.000 E(NOE )=27.984 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6297.580 E(kin)=4616.303 temperature=325.491 | | Etotal =-10913.883 grad(E)=27.919 E(BOND)=1619.509 E(ANGL)=1341.338 | | E(DIHE)=2274.217 E(IMPR)=312.429 E(VDW )=541.979 E(ELEC)=-17041.650 | | E(HARM)=0.000 E(CDIH)=10.527 E(NCS )=0.000 E(NOE )=27.769 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.931 E(kin)=36.438 temperature=2.569 | | Etotal =35.098 grad(E)=0.264 E(BOND)=37.344 E(ANGL)=19.069 | | E(DIHE)=7.944 E(IMPR)=8.149 E(VDW )=21.407 E(ELEC)=25.612 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=2.911 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6171.568 E(kin)=4643.036 temperature=327.376 | | Etotal =-10814.604 grad(E)=28.113 E(BOND)=1634.580 E(ANGL)=1358.464 | | E(DIHE)=2273.025 E(IMPR)=328.922 E(VDW )=503.540 E(ELEC)=-16953.106 | | E(HARM)=0.000 E(CDIH)=9.898 E(NCS )=0.000 E(NOE )=30.072 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.497 E(kin)=49.009 temperature=3.456 | | Etotal =132.802 grad(E)=0.378 E(BOND)=43.493 E(ANGL)=35.336 | | E(DIHE)=6.981 E(IMPR)=29.977 E(VDW )=43.115 E(ELEC)=93.649 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=4.069 | | 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 580425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6446.569 E(kin)=4618.136 temperature=325.620 | | Etotal =-11064.705 grad(E)=27.601 E(BOND)=1591.928 E(ANGL)=1290.985 | | E(DIHE)=2273.693 E(IMPR)=303.740 E(VDW )=591.936 E(ELEC)=-17169.354 | | E(HARM)=0.000 E(CDIH)=16.582 E(NCS )=0.000 E(NOE )=35.786 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6384.670 E(kin)=4626.331 temperature=326.198 | | Etotal =-11011.001 grad(E)=27.767 E(BOND)=1608.409 E(ANGL)=1327.412 | | E(DIHE)=2273.546 E(IMPR)=304.656 E(VDW )=580.845 E(ELEC)=-17144.045 | | E(HARM)=0.000 E(CDIH)=10.772 E(NCS )=0.000 E(NOE )=27.405 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.887 E(kin)=38.280 temperature=2.699 | | Etotal =56.617 grad(E)=0.265 E(BOND)=38.348 E(ANGL)=22.323 | | E(DIHE)=7.287 E(IMPR)=8.812 E(VDW )=11.165 E(ELEC)=34.549 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=4.793 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6242.602 E(kin)=4637.468 temperature=326.983 | | Etotal =-10880.070 grad(E)=27.998 E(BOND)=1625.856 E(ANGL)=1348.113 | | E(DIHE)=2273.198 E(IMPR)=320.833 E(VDW )=529.308 E(ELEC)=-17016.752 | | E(HARM)=0.000 E(CDIH)=10.189 E(NCS )=0.000 E(NOE )=29.183 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.877 E(kin)=46.387 temperature=3.271 | | Etotal =146.279 grad(E)=0.381 E(BOND)=43.629 E(ANGL)=34.825 | | E(DIHE)=7.089 E(IMPR)=27.492 E(VDW )=51.077 E(ELEC)=119.776 | | E(HARM)=0.000 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=4.503 | | 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 581709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6477.554 E(kin)=4579.395 temperature=322.889 | | Etotal =-11056.949 grad(E)=27.824 E(BOND)=1671.483 E(ANGL)=1320.337 | | E(DIHE)=2266.562 E(IMPR)=294.727 E(VDW )=619.976 E(ELEC)=-17279.959 | | E(HARM)=0.000 E(CDIH)=18.479 E(NCS )=0.000 E(NOE )=31.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6447.009 E(kin)=4613.612 temperature=325.301 | | Etotal =-11060.620 grad(E)=27.674 E(BOND)=1606.432 E(ANGL)=1327.402 | | E(DIHE)=2260.331 E(IMPR)=299.168 E(VDW )=566.027 E(ELEC)=-17166.007 | | E(HARM)=0.000 E(CDIH)=10.702 E(NCS )=0.000 E(NOE )=35.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.794 E(kin)=36.837 temperature=2.597 | | Etotal =39.313 grad(E)=0.258 E(BOND)=39.775 E(ANGL)=18.948 | | E(DIHE)=6.316 E(IMPR)=7.052 E(VDW )=37.619 E(ELEC)=54.483 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=5.748 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6293.704 E(kin)=4631.504 temperature=326.563 | | Etotal =-10925.208 grad(E)=27.917 E(BOND)=1621.000 E(ANGL)=1342.936 | | E(DIHE)=2269.982 E(IMPR)=315.417 E(VDW )=538.488 E(ELEC)=-17054.066 | | E(HARM)=0.000 E(CDIH)=10.318 E(NCS )=0.000 E(NOE )=30.718 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.654 E(kin)=45.384 temperature=3.200 | | Etotal =150.156 grad(E)=0.381 E(BOND)=43.519 E(ANGL)=32.860 | | E(DIHE)=8.872 E(IMPR)=25.832 E(VDW )=50.628 E(ELEC)=125.215 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=5.526 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 velocity [A/ps] : -0.02725 -0.00024 -0.00764 ang. mom. [amu A/ps] :-119718.53805 263433.47150 -59724.74130 kin. ener. [Kcal/mol] : 0.22767 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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)=-6598.025 E(kin)=4329.524 temperature=305.271 | | Etotal =-10927.550 grad(E)=27.974 E(BOND)=1642.803 E(ANGL)=1364.043 | | E(DIHE)=2266.562 E(IMPR)=409.100 E(VDW )=619.976 E(ELEC)=-17279.959 | | E(HARM)=0.000 E(CDIH)=18.479 E(NCS )=0.000 E(NOE )=31.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7030.663 E(kin)=4309.123 temperature=303.832 | | Etotal =-11339.786 grad(E)=27.085 E(BOND)=1559.789 E(ANGL)=1246.271 | | E(DIHE)=2267.059 E(IMPR)=291.366 E(VDW )=567.295 E(ELEC)=-17315.672 | | E(HARM)=0.000 E(CDIH)=13.082 E(NCS )=0.000 E(NOE )=31.023 | | 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)=-6896.909 E(kin)=4307.382 temperature=303.709 | | Etotal =-11204.291 grad(E)=27.400 E(BOND)=1566.431 E(ANGL)=1307.527 | | E(DIHE)=2263.306 E(IMPR)=307.797 E(VDW )=571.720 E(ELEC)=-17267.526 | | E(HARM)=0.000 E(CDIH)=12.197 E(NCS )=0.000 E(NOE )=34.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.068 E(kin)=43.795 temperature=3.088 | | Etotal =102.077 grad(E)=0.263 E(BOND)=37.035 E(ANGL)=32.904 | | E(DIHE)=5.240 E(IMPR)=26.744 E(VDW )=27.143 E(ELEC)=33.717 | | E(HARM)=0.000 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=4.876 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7192.369 E(kin)=4336.921 temperature=305.792 | | Etotal =-11529.290 grad(E)=26.858 E(BOND)=1553.621 E(ANGL)=1252.144 | | E(DIHE)=2261.149 E(IMPR)=284.403 E(VDW )=651.443 E(ELEC)=-17571.676 | | E(HARM)=0.000 E(CDIH)=11.122 E(NCS )=0.000 E(NOE )=28.504 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7110.679 E(kin)=4275.717 temperature=301.477 | | Etotal =-11386.396 grad(E)=27.082 E(BOND)=1543.433 E(ANGL)=1276.999 | | E(DIHE)=2270.298 E(IMPR)=285.302 E(VDW )=606.373 E(ELEC)=-17411.402 | | E(HARM)=0.000 E(CDIH)=10.934 E(NCS )=0.000 E(NOE )=31.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.313 E(kin)=28.041 temperature=1.977 | | Etotal =45.856 grad(E)=0.117 E(BOND)=35.296 E(ANGL)=17.119 | | E(DIHE)=5.448 E(IMPR)=9.615 E(VDW )=43.868 E(ELEC)=94.181 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=2.932 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7003.794 E(kin)=4291.550 temperature=302.593 | | Etotal =-11295.343 grad(E)=27.241 E(BOND)=1554.932 E(ANGL)=1292.263 | | E(DIHE)=2266.802 E(IMPR)=296.550 E(VDW )=589.047 E(ELEC)=-17339.464 | | E(HARM)=0.000 E(CDIH)=11.566 E(NCS )=0.000 E(NOE )=32.961 | | E(COUP)=0.000 E(CARB)=0.000 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)=143.762 E(kin)=40.035 temperature=2.823 | | Etotal =120.631 grad(E)=0.258 E(BOND)=37.959 E(ANGL)=30.346 | | E(DIHE)=6.387 E(IMPR)=23.029 E(VDW )=40.383 E(ELEC)=100.889 | | E(HARM)=0.000 E(CDIH)=2.802 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 | ------------------------------------------------------------------------------- NBONDS: found 584751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7247.012 E(kin)=4316.623 temperature=304.361 | | Etotal =-11563.634 grad(E)=26.700 E(BOND)=1517.300 E(ANGL)=1243.064 | | E(DIHE)=2266.939 E(IMPR)=281.387 E(VDW )=642.285 E(ELEC)=-17567.982 | | E(HARM)=0.000 E(CDIH)=15.221 E(NCS )=0.000 E(NOE )=38.151 | | 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)=-7225.635 E(kin)=4260.802 temperature=300.425 | | Etotal =-11486.437 grad(E)=26.958 E(BOND)=1536.635 E(ANGL)=1265.013 | | E(DIHE)=2264.835 E(IMPR)=282.905 E(VDW )=691.397 E(ELEC)=-17571.269 | | E(HARM)=0.000 E(CDIH)=12.529 E(NCS )=0.000 E(NOE )=31.518 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.013 E(kin)=33.278 temperature=2.346 | | Etotal =35.728 grad(E)=0.163 E(BOND)=35.843 E(ANGL)=21.454 | | E(DIHE)=5.673 E(IMPR)=10.961 E(VDW )=27.042 E(ELEC)=28.524 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=3.149 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7077.741 E(kin)=4281.300 temperature=301.870 | | Etotal =-11359.041 grad(E)=27.147 E(BOND)=1548.833 E(ANGL)=1283.180 | | E(DIHE)=2266.147 E(IMPR)=292.001 E(VDW )=623.164 E(ELEC)=-17416.732 | | E(HARM)=0.000 E(CDIH)=11.887 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 150 steps ----------------------- | E(kin)+E(total)=157.552 E(kin)=40.593 temperature=2.862 | | Etotal =135.061 grad(E)=0.267 E(BOND)=38.252 E(ANGL)=30.534 | | E(DIHE)=6.228 E(IMPR)=20.856 E(VDW )=60.489 E(ELEC)=137.832 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=3.959 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7343.316 E(kin)=4278.472 temperature=301.671 | | Etotal =-11621.788 grad(E)=26.698 E(BOND)=1516.338 E(ANGL)=1263.506 | | E(DIHE)=2261.519 E(IMPR)=297.655 E(VDW )=684.301 E(ELEC)=-17693.224 | | E(HARM)=0.000 E(CDIH)=10.443 E(NCS )=0.000 E(NOE )=37.674 | | 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)=-7294.635 E(kin)=4265.502 temperature=300.756 | | Etotal =-11560.137 grad(E)=26.823 E(BOND)=1523.908 E(ANGL)=1253.143 | | E(DIHE)=2262.162 E(IMPR)=301.622 E(VDW )=653.138 E(ELEC)=-17601.603 | | E(HARM)=0.000 E(CDIH)=13.247 E(NCS )=0.000 E(NOE )=34.246 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.039 E(kin)=25.707 temperature=1.813 | | Etotal =36.970 grad(E)=0.173 E(BOND)=41.288 E(ANGL)=23.192 | | E(DIHE)=5.463 E(IMPR)=11.645 E(VDW )=12.201 E(ELEC)=50.544 | | E(HARM)=0.000 E(CDIH)=2.924 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7131.964 E(kin)=4277.351 temperature=301.592 | | Etotal =-11409.315 grad(E)=27.066 E(BOND)=1542.602 E(ANGL)=1275.671 | | E(DIHE)=2265.150 E(IMPR)=294.407 E(VDW )=630.657 E(ELEC)=-17462.950 | | E(HARM)=0.000 E(CDIH)=12.227 E(NCS )=0.000 E(NOE )=32.922 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.154 E(kin)=38.050 temperature=2.683 | | Etotal =146.987 grad(E)=0.284 E(BOND)=40.498 E(ANGL)=31.668 | | E(DIHE)=6.287 E(IMPR)=19.429 E(VDW )=54.312 E(ELEC)=145.929 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=4.275 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 velocity [A/ps] : -0.01522 0.01831 0.06112 ang. mom. [amu A/ps] : 129385.63978 6483.90071 27300.95769 kin. ener. [Kcal/mol] : 1.22324 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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)=-7625.537 E(kin)=3884.941 temperature=273.923 | | Etotal =-11510.478 grad(E)=27.094 E(BOND)=1490.748 E(ANGL)=1308.180 | | E(DIHE)=2261.519 E(IMPR)=389.882 E(VDW )=684.301 E(ELEC)=-17693.224 | | E(HARM)=0.000 E(CDIH)=10.443 E(NCS )=0.000 E(NOE )=37.674 | | 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 588446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7975.113 E(kin)=3894.664 temperature=274.609 | | Etotal =-11869.778 grad(E)=26.200 E(BOND)=1487.923 E(ANGL)=1162.238 | | E(DIHE)=2282.125 E(IMPR)=274.019 E(VDW )=681.465 E(ELEC)=-17808.996 | | E(HARM)=0.000 E(CDIH)=13.142 E(NCS )=0.000 E(NOE )=38.307 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7847.849 E(kin)=3942.719 temperature=277.997 | | Etotal =-11790.567 grad(E)=26.533 E(BOND)=1478.681 E(ANGL)=1200.394 | | E(DIHE)=2273.258 E(IMPR)=303.517 E(VDW )=656.756 E(ELEC)=-17746.983 | | E(HARM)=0.000 E(CDIH)=12.458 E(NCS )=0.000 E(NOE )=31.351 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.050 E(kin)=33.354 temperature=2.352 | | Etotal =93.105 grad(E)=0.258 E(BOND)=20.345 E(ANGL)=41.272 | | E(DIHE)=8.319 E(IMPR)=18.312 E(VDW )=25.879 E(ELEC)=34.725 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=4.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8029.309 E(kin)=3887.584 temperature=274.110 | | Etotal =-11916.893 grad(E)=26.195 E(BOND)=1468.012 E(ANGL)=1202.923 | | E(DIHE)=2272.719 E(IMPR)=269.294 E(VDW )=743.552 E(ELEC)=-17918.067 | | E(HARM)=0.000 E(CDIH)=13.668 E(NCS )=0.000 E(NOE )=31.007 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8001.791 E(kin)=3906.463 temperature=275.441 | | Etotal =-11908.254 grad(E)=26.281 E(BOND)=1465.189 E(ANGL)=1186.961 | | E(DIHE)=2282.069 E(IMPR)=278.268 E(VDW )=695.124 E(ELEC)=-17859.087 | | E(HARM)=0.000 E(CDIH)=10.920 E(NCS )=0.000 E(NOE )=32.303 | | 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)=21.515 E(kin)=21.891 temperature=1.543 | | Etotal =28.339 grad(E)=0.137 E(BOND)=18.411 E(ANGL)=16.078 | | E(DIHE)=4.542 E(IMPR)=9.000 E(VDW )=15.363 E(ELEC)=29.808 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=3.994 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7924.820 E(kin)=3924.591 temperature=276.719 | | Etotal =-11849.410 grad(E)=26.407 E(BOND)=1471.935 E(ANGL)=1193.678 | | E(DIHE)=2277.663 E(IMPR)=290.893 E(VDW )=675.940 E(ELEC)=-17803.035 | | E(HARM)=0.000 E(CDIH)=11.689 E(NCS )=0.000 E(NOE )=31.827 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.506 E(kin)=33.533 temperature=2.364 | | Etotal =90.545 grad(E)=0.242 E(BOND)=20.542 E(ANGL)=32.032 | | E(DIHE)=8.020 E(IMPR)=19.172 E(VDW )=28.651 E(ELEC)=64.722 | | E(HARM)=0.000 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=4.176 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8067.957 E(kin)=3947.445 temperature=278.331 | | Etotal =-12015.402 grad(E)=26.005 E(BOND)=1448.189 E(ANGL)=1161.445 | | E(DIHE)=2269.548 E(IMPR)=269.365 E(VDW )=769.826 E(ELEC)=-17975.970 | | E(HARM)=0.000 E(CDIH)=13.192 E(NCS )=0.000 E(NOE )=29.003 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8013.005 E(kin)=3906.620 temperature=275.452 | | Etotal =-11919.624 grad(E)=26.251 E(BOND)=1469.345 E(ANGL)=1188.287 | | E(DIHE)=2276.657 E(IMPR)=282.493 E(VDW )=739.232 E(ELEC)=-17918.355 | | E(HARM)=0.000 E(CDIH)=11.434 E(NCS )=0.000 E(NOE )=31.283 | | 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)=23.983 E(kin)=29.279 temperature=2.064 | | Etotal =41.323 grad(E)=0.188 E(BOND)=17.470 E(ANGL)=12.903 | | E(DIHE)=5.661 E(IMPR)=10.256 E(VDW )=18.499 E(ELEC)=40.350 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=3.447 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7954.215 E(kin)=3918.600 temperature=276.297 | | Etotal =-11872.815 grad(E)=26.355 E(BOND)=1471.071 E(ANGL)=1191.881 | | E(DIHE)=2277.328 E(IMPR)=288.093 E(VDW )=697.037 E(ELEC)=-17841.475 | | E(HARM)=0.000 E(CDIH)=11.604 E(NCS )=0.000 E(NOE )=31.646 | | 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 150 steps ----------------------- | E(kin)+E(total)=101.039 E(kin)=33.274 temperature=2.346 | | Etotal =84.441 grad(E)=0.237 E(BOND)=19.610 E(ANGL)=27.313 | | E(DIHE)=7.334 E(IMPR)=17.198 E(VDW )=39.390 E(ELEC)=79.313 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=3.956 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8212.686 E(kin)=3903.588 temperature=275.238 | | Etotal =-12116.274 grad(E)=25.731 E(BOND)=1429.827 E(ANGL)=1197.217 | | E(DIHE)=2273.938 E(IMPR)=283.515 E(VDW )=734.028 E(ELEC)=-18066.854 | | E(HARM)=0.000 E(CDIH)=7.610 E(NCS )=0.000 E(NOE )=24.445 | | 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)=-8141.903 E(kin)=3916.583 temperature=276.154 | | Etotal =-12058.486 grad(E)=26.043 E(BOND)=1454.032 E(ANGL)=1184.196 | | E(DIHE)=2266.951 E(IMPR)=276.520 E(VDW )=731.697 E(ELEC)=-18015.394 | | E(HARM)=0.000 E(CDIH)=11.485 E(NCS )=0.000 E(NOE )=32.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.992 E(kin)=21.620 temperature=1.524 | | Etotal =49.397 grad(E)=0.215 E(BOND)=21.239 E(ANGL)=20.607 | | E(DIHE)=9.465 E(IMPR)=11.147 E(VDW )=18.029 E(ELEC)=34.278 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=5.170 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8001.137 E(kin)=3918.096 temperature=276.261 | | Etotal =-11919.233 grad(E)=26.277 E(BOND)=1466.812 E(ANGL)=1189.959 | | E(DIHE)=2274.734 E(IMPR)=285.200 E(VDW )=705.702 E(ELEC)=-17884.955 | | E(HARM)=0.000 E(CDIH)=11.574 E(NCS )=0.000 E(NOE )=31.741 | | E(COUP)=0.000 E(CARB)=0.000 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)=121.616 E(kin)=30.790 temperature=2.171 | | Etotal =111.452 grad(E)=0.268 E(BOND)=21.345 E(ANGL)=26.014 | | E(DIHE)=9.106 E(IMPR)=16.674 E(VDW )=38.343 E(ELEC)=103.359 | | E(HARM)=0.000 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=4.295 | | E(COUP)=0.000 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] : -11.23154 -22.32198 -2.88245 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 velocity [A/ps] : 0.01953 0.00275 -0.00266 ang. mom. [amu A/ps] : 104413.65780 -59695.86742 167484.49249 kin. ener. [Kcal/mol] : 0.11257 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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)=-8458.847 E(kin)=3554.358 temperature=250.614 | | Etotal =-12013.205 grad(E)=26.275 E(BOND)=1405.195 E(ANGL)=1240.089 | | E(DIHE)=2273.938 E(IMPR)=368.345 E(VDW )=734.028 E(ELEC)=-18066.854 | | E(HARM)=0.000 E(CDIH)=7.610 E(NCS )=0.000 E(NOE )=24.445 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8872.992 E(kin)=3610.311 temperature=254.560 | | Etotal =-12483.303 grad(E)=24.917 E(BOND)=1373.056 E(ANGL)=1100.459 | | E(DIHE)=2257.592 E(IMPR)=272.911 E(VDW )=737.279 E(ELEC)=-18258.478 | | E(HARM)=0.000 E(CDIH)=11.098 E(NCS )=0.000 E(NOE )=22.781 | | 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)=-8705.510 E(kin)=3597.283 temperature=253.641 | | Etotal =-12302.793 grad(E)=25.302 E(BOND)=1392.413 E(ANGL)=1108.141 | | E(DIHE)=2268.558 E(IMPR)=287.121 E(VDW )=701.839 E(ELEC)=-18103.766 | | E(HARM)=0.000 E(CDIH)=11.415 E(NCS )=0.000 E(NOE )=31.487 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.933 E(kin)=29.781 temperature=2.100 | | Etotal =98.710 grad(E)=0.282 E(BOND)=26.039 E(ANGL)=36.833 | | E(DIHE)=3.651 E(IMPR)=14.246 E(VDW )=22.187 E(ELEC)=54.988 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=3.748 | | 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 594987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9000.331 E(kin)=3548.040 temperature=250.169 | | Etotal =-12548.371 grad(E)=24.668 E(BOND)=1369.713 E(ANGL)=1092.021 | | E(DIHE)=2263.874 E(IMPR)=248.461 E(VDW )=799.422 E(ELEC)=-18358.450 | | E(HARM)=0.000 E(CDIH)=10.207 E(NCS )=0.000 E(NOE )=26.381 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8948.961 E(kin)=3559.387 temperature=250.969 | | Etotal =-12508.348 grad(E)=24.869 E(BOND)=1370.450 E(ANGL)=1078.655 | | E(DIHE)=2271.772 E(IMPR)=270.879 E(VDW )=788.623 E(ELEC)=-18332.479 | | E(HARM)=0.000 E(CDIH)=11.923 E(NCS )=0.000 E(NOE )=31.829 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.222 E(kin)=20.125 temperature=1.419 | | Etotal =35.512 grad(E)=0.142 E(BOND)=16.535 E(ANGL)=24.300 | | E(DIHE)=8.455 E(IMPR)=11.781 E(VDW )=17.067 E(ELEC)=30.169 | | E(HARM)=0.000 E(CDIH)=2.859 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 100 steps ----------------------------- | E(kin)+E(total)=-8827.236 E(kin)=3578.335 temperature=252.305 | | Etotal =-12405.570 grad(E)=25.086 E(BOND)=1381.432 E(ANGL)=1093.398 | | E(DIHE)=2270.165 E(IMPR)=279.000 E(VDW )=745.231 E(ELEC)=-18218.123 | | E(HARM)=0.000 E(CDIH)=11.669 E(NCS )=0.000 E(NOE )=31.658 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.579 E(kin)=31.702 temperature=2.235 | | Etotal =126.750 grad(E)=0.311 E(BOND)=24.419 E(ANGL)=34.510 | | E(DIHE)=6.707 E(IMPR)=15.389 E(VDW )=47.693 E(ELEC)=122.656 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=4.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9005.654 E(kin)=3581.492 temperature=252.527 | | Etotal =-12587.146 grad(E)=24.603 E(BOND)=1365.223 E(ANGL)=1025.778 | | E(DIHE)=2272.279 E(IMPR)=281.780 E(VDW )=808.443 E(ELEC)=-18382.747 | | E(HARM)=0.000 E(CDIH)=9.389 E(NCS )=0.000 E(NOE )=32.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8994.054 E(kin)=3547.378 temperature=250.122 | | Etotal =-12541.432 grad(E)=24.761 E(BOND)=1361.202 E(ANGL)=1069.244 | | E(DIHE)=2275.666 E(IMPR)=265.027 E(VDW )=800.550 E(ELEC)=-18355.794 | | E(HARM)=0.000 E(CDIH)=11.564 E(NCS )=0.000 E(NOE )=31.109 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.619 E(kin)=22.595 temperature=1.593 | | Etotal =24.939 grad(E)=0.169 E(BOND)=23.418 E(ANGL)=15.797 | | E(DIHE)=6.882 E(IMPR)=8.643 E(VDW )=17.150 E(ELEC)=18.265 | | E(HARM)=0.000 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=5.171 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8882.842 E(kin)=3568.016 temperature=251.577 | | Etotal =-12450.857 grad(E)=24.977 E(BOND)=1374.688 E(ANGL)=1085.347 | | E(DIHE)=2271.999 E(IMPR)=274.342 E(VDW )=763.670 E(ELEC)=-18264.013 | | E(HARM)=0.000 E(CDIH)=11.634 E(NCS )=0.000 E(NOE )=31.475 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.073 E(kin)=32.452 temperature=2.288 | | Etotal =122.554 grad(E)=0.312 E(BOND)=25.909 E(ANGL)=31.730 | | E(DIHE)=7.246 E(IMPR)=15.039 E(VDW )=47.901 E(ELEC)=119.803 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=4.631 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 599354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9063.316 E(kin)=3568.056 temperature=251.580 | | Etotal =-12631.372 grad(E)=24.467 E(BOND)=1374.514 E(ANGL)=1056.823 | | E(DIHE)=2286.618 E(IMPR)=269.932 E(VDW )=790.131 E(ELEC)=-18452.837 | | E(HARM)=0.000 E(CDIH)=8.106 E(NCS )=0.000 E(NOE )=35.341 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9029.972 E(kin)=3552.358 temperature=250.473 | | Etotal =-12582.330 grad(E)=24.706 E(BOND)=1362.493 E(ANGL)=1061.229 | | E(DIHE)=2268.091 E(IMPR)=272.306 E(VDW )=787.738 E(ELEC)=-18376.231 | | E(HARM)=0.000 E(CDIH)=10.445 E(NCS )=0.000 E(NOE )=31.599 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.768 E(kin)=22.893 temperature=1.614 | | Etotal =33.736 grad(E)=0.211 E(BOND)=19.927 E(ANGL)=20.678 | | E(DIHE)=8.175 E(IMPR)=9.467 E(VDW )=15.161 E(ELEC)=38.966 | | E(HARM)=0.000 E(CDIH)=1.990 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8919.624 E(kin)=3564.101 temperature=251.301 | | Etotal =-12483.725 grad(E)=24.910 E(BOND)=1371.640 E(ANGL)=1079.317 | | E(DIHE)=2271.022 E(IMPR)=273.833 E(VDW )=769.687 E(ELEC)=-18292.068 | | E(HARM)=0.000 E(CDIH)=11.337 E(NCS )=0.000 E(NOE )=31.506 | | E(COUP)=0.000 E(CARB)=0.000 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)=140.598 E(kin)=31.094 temperature=2.192 | | Etotal =121.615 grad(E)=0.313 E(BOND)=25.112 E(ANGL)=31.162 | | E(DIHE)=7.678 E(IMPR)=13.886 E(VDW )=43.439 E(ELEC)=116.212 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=4.296 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 velocity [A/ps] : 0.00714 -0.00135 0.00459 ang. mom. [amu A/ps] : -17610.02579 31801.70203 -32947.48383 kin. ener. [Kcal/mol] : 0.02099 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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)=-9343.756 E(kin)=3191.063 temperature=224.999 | | Etotal =-12534.818 grad(E)=25.302 E(BOND)=1353.214 E(ANGL)=1097.364 | | E(DIHE)=2286.618 E(IMPR)=347.244 E(VDW )=790.131 E(ELEC)=-18452.837 | | E(HARM)=0.000 E(CDIH)=8.106 E(NCS )=0.000 E(NOE )=35.341 | | 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 601358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9729.051 E(kin)=3223.093 temperature=227.257 | | Etotal =-12952.144 grad(E)=23.961 E(BOND)=1306.539 E(ANGL)=961.682 | | E(DIHE)=2281.966 E(IMPR)=263.918 E(VDW )=794.627 E(ELEC)=-18598.518 | | E(HARM)=0.000 E(CDIH)=10.484 E(NCS )=0.000 E(NOE )=27.158 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9570.786 E(kin)=3238.216 temperature=228.323 | | Etotal =-12809.002 grad(E)=24.435 E(BOND)=1308.062 E(ANGL)=1017.444 | | E(DIHE)=2283.124 E(IMPR)=267.935 E(VDW )=758.534 E(ELEC)=-18488.807 | | E(HARM)=0.000 E(CDIH)=10.404 E(NCS )=0.000 E(NOE )=34.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.327 E(kin)=24.248 temperature=1.710 | | Etotal =101.738 grad(E)=0.282 E(BOND)=30.211 E(ANGL)=28.340 | | E(DIHE)=4.277 E(IMPR)=16.374 E(VDW )=23.663 E(ELEC)=34.559 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=3.603 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9821.956 E(kin)=3230.275 temperature=227.764 | | Etotal =-13052.231 grad(E)=24.263 E(BOND)=1300.816 E(ANGL)=954.729 | | E(DIHE)=2279.678 E(IMPR)=261.086 E(VDW )=864.807 E(ELEC)=-18753.123 | | E(HARM)=0.000 E(CDIH)=9.547 E(NCS )=0.000 E(NOE )=30.229 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9768.657 E(kin)=3203.685 temperature=225.889 | | Etotal =-12972.342 grad(E)=24.041 E(BOND)=1290.980 E(ANGL)=978.417 | | E(DIHE)=2283.469 E(IMPR)=259.855 E(VDW )=842.630 E(ELEC)=-18668.482 | | E(HARM)=0.000 E(CDIH)=11.023 E(NCS )=0.000 E(NOE )=29.766 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.751 E(kin)=19.343 temperature=1.364 | | Etotal =41.759 grad(E)=0.235 E(BOND)=24.421 E(ANGL)=17.257 | | E(DIHE)=5.161 E(IMPR)=8.629 E(VDW )=18.066 E(ELEC)=38.617 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=3.373 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9669.722 E(kin)=3220.950 temperature=227.106 | | Etotal =-12890.672 grad(E)=24.238 E(BOND)=1299.521 E(ANGL)=997.930 | | E(DIHE)=2283.297 E(IMPR)=263.895 E(VDW )=800.582 E(ELEC)=-18578.645 | | E(HARM)=0.000 E(CDIH)=10.714 E(NCS )=0.000 E(NOE )=32.034 | | E(COUP)=0.000 E(CARB)=0.000 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)=130.163 E(kin)=27.913 temperature=1.968 | | Etotal =112.770 grad(E)=0.326 E(BOND)=28.766 E(ANGL)=30.517 | | E(DIHE)=4.743 E(IMPR)=13.697 E(VDW )=47.023 E(ELEC)=97.023 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=4.162 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9885.405 E(kin)=3194.562 temperature=225.245 | | Etotal =-13079.967 grad(E)=23.757 E(BOND)=1303.244 E(ANGL)=939.419 | | E(DIHE)=2281.561 E(IMPR)=243.844 E(VDW )=892.859 E(ELEC)=-18779.681 | | E(HARM)=0.000 E(CDIH)=11.074 E(NCS )=0.000 E(NOE )=27.713 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9879.737 E(kin)=3196.819 temperature=225.405 | | Etotal =-13076.555 grad(E)=23.815 E(BOND)=1277.628 E(ANGL)=951.518 | | E(DIHE)=2279.643 E(IMPR)=251.887 E(VDW )=877.575 E(ELEC)=-18757.042 | | E(HARM)=0.000 E(CDIH)=11.189 E(NCS )=0.000 E(NOE )=31.047 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.561 E(kin)=23.050 temperature=1.625 | | Etotal =20.374 grad(E)=0.249 E(BOND)=21.932 E(ANGL)=22.656 | | E(DIHE)=4.052 E(IMPR)=8.618 E(VDW )=15.018 E(ELEC)=24.191 | | E(HARM)=0.000 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=1.385 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9739.727 E(kin)=3212.906 temperature=226.539 | | Etotal =-12952.633 grad(E)=24.097 E(BOND)=1292.223 E(ANGL)=982.460 | | E(DIHE)=2282.079 E(IMPR)=259.892 E(VDW )=826.246 E(ELEC)=-18638.110 | | E(HARM)=0.000 E(CDIH)=10.872 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 150 steps ----------------------- | E(kin)+E(total)=145.457 E(kin)=28.739 temperature=2.026 | | Etotal =127.651 grad(E)=0.363 E(BOND)=28.610 E(ANGL)=35.646 | | E(DIHE)=4.841 E(IMPR)=13.486 E(VDW )=53.541 E(ELEC)=116.375 | | E(HARM)=0.000 E(CDIH)=2.301 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 | ------------------------------------------------------------------------------- NBONDS: found 605700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9919.593 E(kin)=3222.283 temperature=227.200 | | Etotal =-13141.876 grad(E)=23.573 E(BOND)=1302.880 E(ANGL)=963.240 | | E(DIHE)=2273.432 E(IMPR)=232.902 E(VDW )=883.283 E(ELEC)=-18835.998 | | E(HARM)=0.000 E(CDIH)=11.105 E(NCS )=0.000 E(NOE )=27.279 | | 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)=-9892.870 E(kin)=3196.089 temperature=225.353 | | Etotal =-13088.959 grad(E)=23.797 E(BOND)=1283.203 E(ANGL)=954.215 | | E(DIHE)=2280.734 E(IMPR)=251.428 E(VDW )=916.138 E(ELEC)=-18817.468 | | E(HARM)=0.000 E(CDIH)=12.036 E(NCS )=0.000 E(NOE )=30.756 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.624 E(kin)=16.953 temperature=1.195 | | Etotal =24.610 grad(E)=0.192 E(BOND)=18.232 E(ANGL)=20.460 | | E(DIHE)=8.429 E(IMPR)=9.023 E(VDW )=15.792 E(ELEC)=28.810 | | E(HARM)=0.000 E(CDIH)=2.303 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 200 steps ----------------------------- | E(kin)+E(total)=-9778.012 E(kin)=3208.702 temperature=226.242 | | Etotal =-12986.715 grad(E)=24.022 E(BOND)=1289.968 E(ANGL)=975.398 | | E(DIHE)=2281.743 E(IMPR)=257.776 E(VDW )=848.719 E(ELEC)=-18682.950 | | E(HARM)=0.000 E(CDIH)=11.163 E(NCS )=0.000 E(NOE )=31.467 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.572 E(kin)=27.283 temperature=1.924 | | Etotal =125.925 grad(E)=0.353 E(BOND)=26.688 E(ANGL)=34.745 | | E(DIHE)=5.973 E(IMPR)=13.046 E(VDW )=61.053 E(ELEC)=128.049 | | E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=3.822 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 velocity [A/ps] : -0.01053 -0.00013 -0.00228 ang. mom. [amu A/ps] : 71472.10239-140917.52458 41901.48503 kin. ener. [Kcal/mol] : 0.03303 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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)=-10258.620 E(kin)=2849.553 temperature=200.919 | | Etotal =-13108.173 grad(E)=23.745 E(BOND)=1282.864 E(ANGL)=1000.431 | | E(DIHE)=2273.432 E(IMPR)=249.430 E(VDW )=883.283 E(ELEC)=-18835.998 | | E(HARM)=0.000 E(CDIH)=11.105 E(NCS )=0.000 E(NOE )=27.279 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 608845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10617.957 E(kin)=2855.623 temperature=201.347 | | Etotal =-13473.580 grad(E)=22.712 E(BOND)=1233.889 E(ANGL)=874.860 | | E(DIHE)=2294.548 E(IMPR)=243.696 E(VDW )=990.766 E(ELEC)=-19151.071 | | E(HARM)=0.000 E(CDIH)=14.215 E(NCS )=0.000 E(NOE )=25.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10495.697 E(kin)=2880.534 temperature=203.104 | | Etotal =-13376.232 grad(E)=22.970 E(BOND)=1228.396 E(ANGL)=912.086 | | E(DIHE)=2287.176 E(IMPR)=243.531 E(VDW )=912.528 E(ELEC)=-19001.983 | | E(HARM)=0.000 E(CDIH)=10.752 E(NCS )=0.000 E(NOE )=31.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.572 E(kin)=30.900 temperature=2.179 | | Etotal =86.053 grad(E)=0.311 E(BOND)=27.486 E(ANGL)=33.372 | | E(DIHE)=8.978 E(IMPR)=7.699 E(VDW )=42.871 E(ELEC)=94.333 | | E(HARM)=0.000 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=2.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10718.487 E(kin)=2850.997 temperature=201.021 | | Etotal =-13569.484 grad(E)=22.271 E(BOND)=1221.823 E(ANGL)=881.122 | | E(DIHE)=2278.759 E(IMPR)=222.808 E(VDW )=1003.338 E(ELEC)=-19210.273 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=27.466 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10673.456 E(kin)=2848.099 temperature=200.817 | | Etotal =-13521.555 grad(E)=22.586 E(BOND)=1216.238 E(ANGL)=875.595 | | E(DIHE)=2285.999 E(IMPR)=235.746 E(VDW )=977.350 E(ELEC)=-19151.550 | | E(HARM)=0.000 E(CDIH)=8.779 E(NCS )=0.000 E(NOE )=30.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.228 E(kin)=17.031 temperature=1.201 | | Etotal =32.281 grad(E)=0.244 E(BOND)=27.730 E(ANGL)=11.903 | | E(DIHE)=7.690 E(IMPR)=6.490 E(VDW )=20.840 E(ELEC)=40.224 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=2.327 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10584.577 E(kin)=2864.316 temperature=201.960 | | Etotal =-13448.893 grad(E)=22.778 E(BOND)=1222.317 E(ANGL)=893.841 | | E(DIHE)=2286.588 E(IMPR)=239.638 E(VDW )=944.939 E(ELEC)=-19076.766 | | E(HARM)=0.000 E(CDIH)=9.765 E(NCS )=0.000 E(NOE )=30.785 | | 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 100 steps ----------------------- | E(kin)+E(total)=119.250 E(kin)=29.756 temperature=2.098 | | Etotal =97.485 grad(E)=0.339 E(BOND)=28.269 E(ANGL)=30.993 | | E(DIHE)=8.379 E(IMPR)=8.115 E(VDW )=46.761 E(ELEC)=104.168 | | E(HARM)=0.000 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=2.629 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10739.000 E(kin)=2869.513 temperature=202.327 | | Etotal =-13608.513 grad(E)=22.331 E(BOND)=1196.885 E(ANGL)=889.703 | | E(DIHE)=2285.871 E(IMPR)=238.790 E(VDW )=1002.298 E(ELEC)=-19260.033 | | E(HARM)=0.000 E(CDIH)=9.284 E(NCS )=0.000 E(NOE )=28.689 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10736.076 E(kin)=2839.865 temperature=200.236 | | Etotal =-13575.941 grad(E)=22.401 E(BOND)=1210.618 E(ANGL)=881.088 | | E(DIHE)=2281.066 E(IMPR)=234.018 E(VDW )=1023.514 E(ELEC)=-19243.270 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=28.544 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.715 E(kin)=15.179 temperature=1.070 | | Etotal =16.271 grad(E)=0.173 E(BOND)=29.590 E(ANGL)=15.500 | | E(DIHE)=6.811 E(IMPR)=8.128 E(VDW )=14.420 E(ELEC)=43.302 | | E(HARM)=0.000 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=1.375 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10635.076 E(kin)=2856.166 temperature=201.385 | | Etotal =-13491.242 grad(E)=22.652 E(BOND)=1218.417 E(ANGL)=889.590 | | E(DIHE)=2284.747 E(IMPR)=237.765 E(VDW )=971.131 E(ELEC)=-19132.267 | | E(HARM)=0.000 E(CDIH)=9.337 E(NCS )=0.000 E(NOE )=30.038 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.881 E(kin)=28.283 temperature=1.994 | | Etotal =100.054 grad(E)=0.344 E(BOND)=29.241 E(ANGL)=27.507 | | E(DIHE)=8.310 E(IMPR)=8.540 E(VDW )=53.843 E(ELEC)=118.405 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=2.521 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10818.745 E(kin)=2840.277 temperature=200.265 | | Etotal =-13659.022 grad(E)=22.191 E(BOND)=1181.789 E(ANGL)=896.299 | | E(DIHE)=2282.976 E(IMPR)=243.894 E(VDW )=961.225 E(ELEC)=-19262.559 | | E(HARM)=0.000 E(CDIH)=11.797 E(NCS )=0.000 E(NOE )=25.558 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10795.474 E(kin)=2845.645 temperature=200.644 | | Etotal =-13641.119 grad(E)=22.197 E(BOND)=1196.942 E(ANGL)=867.574 | | E(DIHE)=2283.982 E(IMPR)=238.758 E(VDW )=978.258 E(ELEC)=-19247.483 | | E(HARM)=0.000 E(CDIH)=9.730 E(NCS )=0.000 E(NOE )=31.120 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.882 E(kin)=13.463 temperature=0.949 | | Etotal =26.557 grad(E)=0.136 E(BOND)=29.684 E(ANGL)=13.405 | | E(DIHE)=4.087 E(IMPR)=7.849 E(VDW )=15.304 E(ELEC)=35.664 | | E(HARM)=0.000 E(CDIH)=1.535 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10675.176 E(kin)=2853.536 temperature=201.200 | | Etotal =-13528.711 grad(E)=22.538 E(BOND)=1213.048 E(ANGL)=884.086 | | E(DIHE)=2284.556 E(IMPR)=238.013 E(VDW )=972.913 E(ELEC)=-19161.071 | | E(HARM)=0.000 E(CDIH)=9.435 E(NCS )=0.000 E(NOE )=30.308 | | E(COUP)=0.000 E(CARB)=0.000 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)=126.458 E(kin)=25.808 temperature=1.820 | | Etotal =109.069 grad(E)=0.363 E(BOND)=30.790 E(ANGL)=26.519 | | E(DIHE)=7.488 E(IMPR)=8.384 E(VDW )=47.353 E(ELEC)=115.420 | | E(HARM)=0.000 E(CDIH)=1.947 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 velocity [A/ps] : -0.00254 0.03318 -0.01676 ang. mom. [amu A/ps] : -57167.41599 28716.72088 -61920.68627 kin. ener. [Kcal/mol] : 0.39470 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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)=-11197.314 E(kin)=2437.419 temperature=171.860 | | Etotal =-13634.733 grad(E)=22.263 E(BOND)=1162.760 E(ANGL)=932.405 | | E(DIHE)=2282.976 E(IMPR)=251.106 E(VDW )=961.225 E(ELEC)=-19262.559 | | E(HARM)=0.000 E(CDIH)=11.797 E(NCS )=0.000 E(NOE )=25.558 | | 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 612014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11446.849 E(kin)=2494.402 temperature=175.878 | | Etotal =-13941.251 grad(E)=21.238 E(BOND)=1132.424 E(ANGL)=819.630 | | E(DIHE)=2280.274 E(IMPR)=223.118 E(VDW )=988.966 E(ELEC)=-19428.764 | | E(HARM)=0.000 E(CDIH)=12.790 E(NCS )=0.000 E(NOE )=30.311 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11353.677 E(kin)=2513.267 temperature=177.208 | | Etotal =-13866.944 grad(E)=21.438 E(BOND)=1148.202 E(ANGL)=818.432 | | E(DIHE)=2280.583 E(IMPR)=229.722 E(VDW )=971.983 E(ELEC)=-19353.384 | | E(HARM)=0.000 E(CDIH)=9.075 E(NCS )=0.000 E(NOE )=28.443 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.246 E(kin)=26.863 temperature=1.894 | | Etotal =78.229 grad(E)=0.338 E(BOND)=29.446 E(ANGL)=26.236 | | E(DIHE)=4.154 E(IMPR)=9.892 E(VDW )=14.708 E(ELEC)=49.446 | | E(HARM)=0.000 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=1.781 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11542.659 E(kin)=2483.204 temperature=175.088 | | Etotal =-14025.863 grad(E)=21.040 E(BOND)=1174.301 E(ANGL)=762.007 | | E(DIHE)=2268.071 E(IMPR)=222.141 E(VDW )=1096.674 E(ELEC)=-19580.602 | | E(HARM)=0.000 E(CDIH)=6.857 E(NCS )=0.000 E(NOE )=24.688 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11505.111 E(kin)=2493.272 temperature=175.798 | | Etotal =-13998.383 grad(E)=21.193 E(BOND)=1137.916 E(ANGL)=795.104 | | E(DIHE)=2273.225 E(IMPR)=222.626 E(VDW )=1028.423 E(ELEC)=-19490.960 | | E(HARM)=0.000 E(CDIH)=8.458 E(NCS )=0.000 E(NOE )=26.825 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.289 E(kin)=18.616 temperature=1.313 | | Etotal =30.494 grad(E)=0.227 E(BOND)=27.726 E(ANGL)=13.985 | | E(DIHE)=7.401 E(IMPR)=5.776 E(VDW )=27.059 E(ELEC)=35.363 | | E(HARM)=0.000 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=2.227 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11429.394 E(kin)=2503.270 temperature=176.503 | | Etotal =-13932.664 grad(E)=21.316 E(BOND)=1143.059 E(ANGL)=806.768 | | E(DIHE)=2276.904 E(IMPR)=226.174 E(VDW )=1000.203 E(ELEC)=-19422.172 | | E(HARM)=0.000 E(CDIH)=8.766 E(NCS )=0.000 E(NOE )=27.634 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=100.278 E(kin)=25.180 temperature=1.775 | | Etotal =88.566 grad(E)=0.313 E(BOND)=29.058 E(ANGL)=24.042 | | E(DIHE)=7.039 E(IMPR)=8.843 E(VDW )=35.646 E(ELEC)=81.114 | | E(HARM)=0.000 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=2.173 | | 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 613421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11587.217 E(kin)=2502.181 temperature=176.426 | | Etotal =-14089.398 grad(E)=21.113 E(BOND)=1173.205 E(ANGL)=760.927 | | E(DIHE)=2270.420 E(IMPR)=216.678 E(VDW )=1073.133 E(ELEC)=-19618.839 | | E(HARM)=0.000 E(CDIH)=9.193 E(NCS )=0.000 E(NOE )=25.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11552.430 E(kin)=2488.216 temperature=175.442 | | Etotal =-14040.646 grad(E)=21.146 E(BOND)=1139.854 E(ANGL)=786.377 | | E(DIHE)=2272.520 E(IMPR)=215.639 E(VDW )=1092.220 E(ELEC)=-19584.789 | | E(HARM)=0.000 E(CDIH)=8.881 E(NCS )=0.000 E(NOE )=28.653 | | 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)=21.420 E(kin)=19.232 temperature=1.356 | | Etotal =30.703 grad(E)=0.193 E(BOND)=27.786 E(ANGL)=16.084 | | E(DIHE)=3.549 E(IMPR)=8.198 E(VDW )=20.320 E(ELEC)=22.489 | | E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=3.874 | | E(COUP)=0.000 E(CARB)=0.000 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)=-11470.406 E(kin)=2498.252 temperature=176.149 | | Etotal =-13968.658 grad(E)=21.259 E(BOND)=1141.991 E(ANGL)=799.971 | | E(DIHE)=2275.443 E(IMPR)=222.662 E(VDW )=1030.875 E(ELEC)=-19476.378 | | E(HARM)=0.000 E(CDIH)=8.805 E(NCS )=0.000 E(NOE )=27.974 | | E(COUP)=0.000 E(CARB)=0.000 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)=101.097 E(kin)=24.420 temperature=1.722 | | Etotal =90.192 grad(E)=0.290 E(BOND)=28.680 E(ANGL)=23.748 | | E(DIHE)=6.442 E(IMPR)=9.960 E(VDW )=53.538 E(ELEC)=102.135 | | E(HARM)=0.000 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=2.895 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11598.330 E(kin)=2464.821 temperature=173.792 | | Etotal =-14063.152 grad(E)=21.190 E(BOND)=1144.407 E(ANGL)=832.210 | | E(DIHE)=2268.740 E(IMPR)=213.716 E(VDW )=1005.491 E(ELEC)=-19565.727 | | E(HARM)=0.000 E(CDIH)=9.594 E(NCS )=0.000 E(NOE )=28.419 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11610.521 E(kin)=2482.520 temperature=175.040 | | Etotal =-14093.042 grad(E)=21.002 E(BOND)=1132.154 E(ANGL)=794.597 | | E(DIHE)=2267.765 E(IMPR)=215.462 E(VDW )=1056.273 E(ELEC)=-19599.961 | | E(HARM)=0.000 E(CDIH)=9.971 E(NCS )=0.000 E(NOE )=30.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.250 E(kin)=13.368 temperature=0.943 | | Etotal =14.870 grad(E)=0.144 E(BOND)=28.002 E(ANGL)=18.774 | | E(DIHE)=3.808 E(IMPR)=7.340 E(VDW )=35.406 E(ELEC)=43.942 | | E(HARM)=0.000 E(CDIH)=1.295 E(NCS )=0.000 E(NOE )=4.420 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11505.435 E(kin)=2494.319 temperature=175.872 | | Etotal =-13999.754 grad(E)=21.195 E(BOND)=1139.532 E(ANGL)=798.628 | | E(DIHE)=2273.523 E(IMPR)=220.862 E(VDW )=1037.225 E(ELEC)=-19507.274 | | E(HARM)=0.000 E(CDIH)=9.096 E(NCS )=0.000 E(NOE )=28.655 | | 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 200 steps ----------------------- | E(kin)+E(total)=106.620 E(kin)=23.202 temperature=1.636 | | Etotal =95.169 grad(E)=0.284 E(BOND)=28.828 E(ANGL)=22.727 | | E(DIHE)=6.768 E(IMPR)=9.879 E(VDW )=50.834 E(ELEC)=105.688 | | E(HARM)=0.000 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=3.544 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 velocity [A/ps] : -0.00143 0.03317 -0.00786 ang. mom. [amu A/ps] : 87113.85924 -79348.70506 -14894.87858 kin. ener. [Kcal/mol] : 0.33097 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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)=-11920.298 E(kin)=2109.123 temperature=148.712 | | Etotal =-14029.421 grad(E)=21.358 E(BOND)=1135.686 E(ANGL)=867.264 | | E(DIHE)=2268.740 E(IMPR)=221.113 E(VDW )=1005.491 E(ELEC)=-19565.727 | | E(HARM)=0.000 E(CDIH)=9.594 E(NCS )=0.000 E(NOE )=28.419 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12316.733 E(kin)=2139.776 temperature=150.873 | | Etotal =-14456.508 grad(E)=19.716 E(BOND)=1102.864 E(ANGL)=728.675 | | E(DIHE)=2265.408 E(IMPR)=195.968 E(VDW )=1130.365 E(ELEC)=-19920.470 | | E(HARM)=0.000 E(CDIH)=11.729 E(NCS )=0.000 E(NOE )=28.951 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12153.233 E(kin)=2175.601 temperature=153.400 | | Etotal =-14328.834 grad(E)=20.156 E(BOND)=1069.645 E(ANGL)=755.115 | | E(DIHE)=2265.180 E(IMPR)=208.803 E(VDW )=1059.316 E(ELEC)=-19724.344 | | E(HARM)=0.000 E(CDIH)=8.362 E(NCS )=0.000 E(NOE )=29.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.453 E(kin)=28.935 temperature=2.040 | | Etotal =113.071 grad(E)=0.330 E(BOND)=36.600 E(ANGL)=32.428 | | E(DIHE)=3.776 E(IMPR)=7.276 E(VDW )=41.972 E(ELEC)=115.297 | | E(HARM)=0.000 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=2.953 | | 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 617622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12381.578 E(kin)=2116.771 temperature=149.251 | | Etotal =-14498.349 grad(E)=19.863 E(BOND)=1092.509 E(ANGL)=726.102 | | E(DIHE)=2263.037 E(IMPR)=205.894 E(VDW )=1212.400 E(ELEC)=-20035.780 | | E(HARM)=0.000 E(CDIH)=7.819 E(NCS )=0.000 E(NOE )=29.670 | | 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)=-12363.956 E(kin)=2135.147 temperature=150.547 | | Etotal =-14499.102 grad(E)=19.713 E(BOND)=1050.118 E(ANGL)=719.086 | | E(DIHE)=2270.817 E(IMPR)=198.986 E(VDW )=1164.162 E(ELEC)=-19940.344 | | E(HARM)=0.000 E(CDIH)=8.790 E(NCS )=0.000 E(NOE )=29.283 | | 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)=23.462 E(kin)=19.453 temperature=1.372 | | Etotal =24.658 grad(E)=0.142 E(BOND)=28.112 E(ANGL)=12.512 | | E(DIHE)=3.911 E(IMPR)=6.247 E(VDW )=20.912 E(ELEC)=46.814 | | E(HARM)=0.000 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=2.674 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12258.594 E(kin)=2155.374 temperature=151.973 | | Etotal =-14413.968 grad(E)=19.934 E(BOND)=1059.882 E(ANGL)=737.100 | | E(DIHE)=2267.998 E(IMPR)=203.895 E(VDW )=1111.739 E(ELEC)=-19832.344 | | E(HARM)=0.000 E(CDIH)=8.576 E(NCS )=0.000 E(NOE )=29.185 | | 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 100 steps ----------------------- | E(kin)+E(total)=139.181 E(kin)=31.890 temperature=2.249 | | Etotal =118.086 grad(E)=0.337 E(BOND)=34.062 E(ANGL)=30.473 | | E(DIHE)=4.767 E(IMPR)=8.371 E(VDW )=62.030 E(ELEC)=139.307 | | E(HARM)=0.000 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=2.818 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12360.902 E(kin)=2136.145 temperature=150.617 | | Etotal =-14497.046 grad(E)=19.686 E(BOND)=1073.656 E(ANGL)=723.163 | | E(DIHE)=2269.022 E(IMPR)=192.856 E(VDW )=1121.111 E(ELEC)=-19915.060 | | E(HARM)=0.000 E(CDIH)=9.826 E(NCS )=0.000 E(NOE )=28.381 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12374.112 E(kin)=2125.454 temperature=149.864 | | Etotal =-14499.566 grad(E)=19.650 E(BOND)=1041.400 E(ANGL)=723.655 | | E(DIHE)=2279.065 E(IMPR)=201.739 E(VDW )=1152.928 E(ELEC)=-19934.490 | | E(HARM)=0.000 E(CDIH)=8.465 E(NCS )=0.000 E(NOE )=27.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.790 E(kin)=15.480 temperature=1.091 | | Etotal =19.482 grad(E)=0.165 E(BOND)=28.463 E(ANGL)=12.517 | | E(DIHE)=7.839 E(IMPR)=6.417 E(VDW )=23.738 E(ELEC)=39.285 | | E(HARM)=0.000 E(CDIH)=1.556 E(NCS )=0.000 E(NOE )=1.742 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12297.100 E(kin)=2145.401 temperature=151.270 | | Etotal =-14442.501 grad(E)=19.840 E(BOND)=1053.721 E(ANGL)=732.618 | | E(DIHE)=2271.687 E(IMPR)=203.176 E(VDW )=1125.469 E(ELEC)=-19866.393 | | E(HARM)=0.000 E(CDIH)=8.539 E(NCS )=0.000 E(NOE )=28.681 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.231 E(kin)=30.932 temperature=2.181 | | Etotal =105.124 grad(E)=0.321 E(BOND)=33.458 E(ANGL)=26.673 | | E(DIHE)=7.928 E(IMPR)=7.841 E(VDW )=55.946 E(ELEC)=125.582 | | E(HARM)=0.000 E(CDIH)=1.582 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 620545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12370.900 E(kin)=2126.665 temperature=149.949 | | Etotal =-14497.566 grad(E)=19.724 E(BOND)=1051.170 E(ANGL)=729.044 | | E(DIHE)=2274.592 E(IMPR)=205.360 E(VDW )=1155.525 E(ELEC)=-19947.477 | | E(HARM)=0.000 E(CDIH)=10.611 E(NCS )=0.000 E(NOE )=23.609 | | 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)=-12373.491 E(kin)=2128.387 temperature=150.070 | | Etotal =-14501.878 grad(E)=19.634 E(BOND)=1042.408 E(ANGL)=718.414 | | E(DIHE)=2270.782 E(IMPR)=208.315 E(VDW )=1135.164 E(ELEC)=-19913.244 | | E(HARM)=0.000 E(CDIH)=9.794 E(NCS )=0.000 E(NOE )=26.489 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.029 E(kin)=11.553 temperature=0.815 | | Etotal =12.956 grad(E)=0.147 E(BOND)=23.324 E(ANGL)=14.929 | | E(DIHE)=4.745 E(IMPR)=6.751 E(VDW )=13.461 E(ELEC)=29.757 | | E(HARM)=0.000 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=2.184 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12316.198 E(kin)=2141.147 temperature=150.970 | | Etotal =-14457.345 grad(E)=19.788 E(BOND)=1050.893 E(ANGL)=729.067 | | E(DIHE)=2271.461 E(IMPR)=204.461 E(VDW )=1127.893 E(ELEC)=-19878.106 | | E(HARM)=0.000 E(CDIH)=8.853 E(NCS )=0.000 E(NOE )=28.133 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.284 E(kin)=28.377 temperature=2.001 | | Etotal =94.822 grad(E)=0.301 E(BOND)=31.616 E(ANGL)=25.043 | | E(DIHE)=7.275 E(IMPR)=7.903 E(VDW )=49.096 E(ELEC)=111.629 | | E(HARM)=0.000 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=2.684 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 velocity [A/ps] : 0.02614 -0.00993 0.00647 ang. mom. [amu A/ps] : 68790.57011 12173.04757 -24290.85529 kin. ener. [Kcal/mol] : 0.23426 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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)=-12657.939 E(kin)=1802.498 temperature=127.092 | | Etotal =-14460.437 grad(E)=19.934 E(BOND)=1051.170 E(ANGL)=761.226 | | E(DIHE)=2274.592 E(IMPR)=210.306 E(VDW )=1155.525 E(ELEC)=-19947.477 | | E(HARM)=0.000 E(CDIH)=10.611 E(NCS )=0.000 E(NOE )=23.609 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13071.780 E(kin)=1788.698 temperature=126.119 | | Etotal =-14860.477 grad(E)=18.196 E(BOND)=1002.073 E(ANGL)=637.279 | | E(DIHE)=2272.140 E(IMPR)=190.465 E(VDW )=1180.393 E(ELEC)=-20178.234 | | E(HARM)=0.000 E(CDIH)=12.101 E(NCS )=0.000 E(NOE )=23.304 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12917.523 E(kin)=1822.487 temperature=128.502 | | Etotal =-14740.010 grad(E)=18.589 E(BOND)=988.671 E(ANGL)=671.457 | | E(DIHE)=2271.395 E(IMPR)=202.956 E(VDW )=1143.062 E(ELEC)=-20056.919 | | E(HARM)=0.000 E(CDIH)=11.583 E(NCS )=0.000 E(NOE )=27.784 | | 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 50 steps ----------------------- | E(kin)+E(total)=125.680 E(kin)=27.101 temperature=1.911 | | Etotal =105.223 grad(E)=0.360 E(BOND)=30.390 E(ANGL)=24.658 | | E(DIHE)=4.405 E(IMPR)=8.767 E(VDW )=16.820 E(ELEC)=75.890 | | E(HARM)=0.000 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=2.322 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13145.624 E(kin)=1789.926 temperature=126.206 | | Etotal =-14935.550 grad(E)=17.874 E(BOND)=1039.295 E(ANGL)=615.887 | | E(DIHE)=2257.512 E(IMPR)=192.207 E(VDW )=1304.137 E(ELEC)=-20388.000 | | E(HARM)=0.000 E(CDIH)=11.341 E(NCS )=0.000 E(NOE )=32.071 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13109.875 E(kin)=1781.900 temperature=125.640 | | Etotal =-14891.775 grad(E)=18.095 E(BOND)=973.443 E(ANGL)=642.173 | | E(DIHE)=2273.909 E(IMPR)=187.945 E(VDW )=1238.491 E(ELEC)=-20244.772 | | E(HARM)=0.000 E(CDIH)=9.148 E(NCS )=0.000 E(NOE )=27.889 | | 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)=16.234 E(kin)=12.872 temperature=0.908 | | Etotal =20.646 grad(E)=0.153 E(BOND)=25.526 E(ANGL)=11.072 | | E(DIHE)=5.672 E(IMPR)=4.954 E(VDW )=39.879 E(ELEC)=57.110 | | E(HARM)=0.000 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=2.185 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13013.699 E(kin)=1802.194 temperature=127.071 | | Etotal =-14815.893 grad(E)=18.342 E(BOND)=981.057 E(ANGL)=656.815 | | E(DIHE)=2272.652 E(IMPR)=195.451 E(VDW )=1190.777 E(ELEC)=-20150.845 | | E(HARM)=0.000 E(CDIH)=10.365 E(NCS )=0.000 E(NOE )=27.837 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.451 E(kin)=29.358 temperature=2.070 | | Etotal =107.271 grad(E)=0.371 E(BOND)=29.078 E(ANGL)=24.077 | | E(DIHE)=5.231 E(IMPR)=10.346 E(VDW )=56.686 E(ELEC)=115.467 | | E(HARM)=0.000 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=2.255 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13198.683 E(kin)=1780.587 temperature=125.547 | | Etotal =-14979.271 grad(E)=17.649 E(BOND)=1004.729 E(ANGL)=618.639 | | E(DIHE)=2267.928 E(IMPR)=192.009 E(VDW )=1188.454 E(ELEC)=-20286.573 | | E(HARM)=0.000 E(CDIH)=9.176 E(NCS )=0.000 E(NOE )=26.368 | | 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)=-13181.738 E(kin)=1778.769 temperature=125.419 | | Etotal =-14960.507 grad(E)=17.903 E(BOND)=973.125 E(ANGL)=625.159 | | E(DIHE)=2265.252 E(IMPR)=183.629 E(VDW )=1260.164 E(ELEC)=-20309.108 | | E(HARM)=0.000 E(CDIH)=10.784 E(NCS )=0.000 E(NOE )=30.488 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.659 E(kin)=14.712 temperature=1.037 | | Etotal =21.531 grad(E)=0.182 E(BOND)=26.291 E(ANGL)=10.789 | | E(DIHE)=3.498 E(IMPR)=6.092 E(VDW )=48.654 E(ELEC)=50.006 | | E(HARM)=0.000 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=3.391 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13069.712 E(kin)=1794.385 temperature=126.520 | | Etotal =-14864.097 grad(E)=18.196 E(BOND)=978.413 E(ANGL)=646.263 | | E(DIHE)=2270.185 E(IMPR)=191.510 E(VDW )=1213.906 E(ELEC)=-20203.600 | | E(HARM)=0.000 E(CDIH)=10.505 E(NCS )=0.000 E(NOE )=28.720 | | E(COUP)=0.000 E(CARB)=0.000 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)=133.878 E(kin)=27.726 temperature=1.955 | | Etotal =111.684 grad(E)=0.382 E(BOND)=28.427 E(ANGL)=25.455 | | E(DIHE)=5.873 E(IMPR)=10.714 E(VDW )=63.255 E(ELEC)=123.644 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=2.964 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13167.535 E(kin)=1749.663 temperature=123.367 | | Etotal =-14917.198 grad(E)=18.206 E(BOND)=1000.929 E(ANGL)=665.256 | | E(DIHE)=2267.261 E(IMPR)=177.109 E(VDW )=1148.314 E(ELEC)=-20212.194 | | E(HARM)=0.000 E(CDIH)=11.360 E(NCS )=0.000 E(NOE )=24.768 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13187.569 E(kin)=1769.005 temperature=124.731 | | Etotal =-14956.574 grad(E)=17.895 E(BOND)=966.866 E(ANGL)=642.584 | | E(DIHE)=2267.203 E(IMPR)=183.158 E(VDW )=1167.687 E(ELEC)=-20221.813 | | E(HARM)=0.000 E(CDIH)=10.664 E(NCS )=0.000 E(NOE )=27.075 | | 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)=8.245 E(kin)=13.254 temperature=0.935 | | Etotal =16.853 grad(E)=0.204 E(BOND)=30.444 E(ANGL)=16.813 | | E(DIHE)=3.537 E(IMPR)=7.840 E(VDW )=22.526 E(ELEC)=39.642 | | E(HARM)=0.000 E(CDIH)=1.321 E(NCS )=0.000 E(NOE )=1.190 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13099.176 E(kin)=1788.040 temperature=126.073 | | Etotal =-14887.216 grad(E)=18.121 E(BOND)=975.526 E(ANGL)=645.343 | | E(DIHE)=2269.440 E(IMPR)=189.422 E(VDW )=1202.351 E(ELEC)=-20208.153 | | E(HARM)=0.000 E(CDIH)=10.545 E(NCS )=0.000 E(NOE )=28.309 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.744 E(kin)=27.225 temperature=1.920 | | Etotal =105.021 grad(E)=0.370 E(BOND)=29.373 E(ANGL)=23.647 | | E(DIHE)=5.538 E(IMPR)=10.702 E(VDW )=59.399 E(ELEC)=109.183 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=2.729 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 velocity [A/ps] : -0.00394 0.01144 -0.01890 ang. mom. [amu A/ps] : -93593.76654 -16885.92382-139201.06086 kin. ener. [Kcal/mol] : 0.14317 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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)=-13466.899 E(kin)=1424.221 temperature=100.420 | | Etotal =-14891.120 grad(E)=18.338 E(BOND)=1000.929 E(ANGL)=691.333 | | E(DIHE)=2267.261 E(IMPR)=177.109 E(VDW )=1148.314 E(ELEC)=-20212.194 | | E(HARM)=0.000 E(CDIH)=11.360 E(NCS )=0.000 E(NOE )=24.768 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13855.213 E(kin)=1441.235 temperature=101.620 | | Etotal =-15296.448 grad(E)=16.366 E(BOND)=917.239 E(ANGL)=561.765 | | E(DIHE)=2267.414 E(IMPR)=157.728 E(VDW )=1209.774 E(ELEC)=-20451.918 | | E(HARM)=0.000 E(CDIH)=10.165 E(NCS )=0.000 E(NOE )=31.385 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13717.434 E(kin)=1465.620 temperature=103.339 | | Etotal =-15183.054 grad(E)=16.793 E(BOND)=905.591 E(ANGL)=590.937 | | E(DIHE)=2267.433 E(IMPR)=166.600 E(VDW )=1150.655 E(ELEC)=-20301.735 | | E(HARM)=0.000 E(CDIH)=10.011 E(NCS )=0.000 E(NOE )=27.454 | | 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 50 steps ----------------------- | E(kin)+E(total)=119.563 E(kin)=29.538 temperature=2.083 | | Etotal =98.108 grad(E)=0.433 E(BOND)=27.805 E(ANGL)=27.319 | | E(DIHE)=3.087 E(IMPR)=8.152 E(VDW )=27.236 E(ELEC)=76.451 | | E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=1.845 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13948.213 E(kin)=1424.072 temperature=100.410 | | Etotal =-15372.286 grad(E)=16.067 E(BOND)=931.937 E(ANGL)=550.641 | | E(DIHE)=2269.909 E(IMPR)=165.414 E(VDW )=1305.650 E(ELEC)=-20633.734 | | E(HARM)=0.000 E(CDIH)=10.335 E(NCS )=0.000 E(NOE )=27.562 | | 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)=-13912.952 E(kin)=1429.012 temperature=100.758 | | Etotal =-15341.964 grad(E)=16.246 E(BOND)=892.841 E(ANGL)=556.633 | | E(DIHE)=2272.558 E(IMPR)=159.552 E(VDW )=1264.466 E(ELEC)=-20528.017 | | E(HARM)=0.000 E(CDIH)=10.129 E(NCS )=0.000 E(NOE )=29.873 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.458 E(kin)=14.198 temperature=1.001 | | Etotal =27.020 grad(E)=0.225 E(BOND)=26.891 E(ANGL)=12.994 | | E(DIHE)=3.834 E(IMPR)=4.308 E(VDW )=41.298 E(ELEC)=60.937 | | E(HARM)=0.000 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=1.602 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13815.193 E(kin)=1447.316 temperature=102.049 | | Etotal =-15262.509 grad(E)=16.519 E(BOND)=899.216 E(ANGL)=573.785 | | E(DIHE)=2269.995 E(IMPR)=163.076 E(VDW )=1207.561 E(ELEC)=-20414.876 | | E(HARM)=0.000 E(CDIH)=10.070 E(NCS )=0.000 E(NOE )=28.664 | | E(COUP)=0.000 E(CARB)=0.000 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)=130.696 E(kin)=29.531 temperature=2.082 | | Etotal =107.195 grad(E)=0.441 E(BOND)=28.085 E(ANGL)=27.418 | | E(DIHE)=4.322 E(IMPR)=7.411 E(VDW )=66.798 E(ELEC)=132.589 | | E(HARM)=0.000 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=2.109 | | 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 624357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13963.477 E(kin)=1418.244 temperature=99.999 | | Etotal =-15381.721 grad(E)=16.041 E(BOND)=904.155 E(ANGL)=556.401 | | E(DIHE)=2268.745 E(IMPR)=168.109 E(VDW )=1270.989 E(ELEC)=-20580.704 | | E(HARM)=0.000 E(CDIH)=6.319 E(NCS )=0.000 E(NOE )=24.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13958.694 E(kin)=1419.883 temperature=100.115 | | Etotal =-15378.577 grad(E)=16.131 E(BOND)=884.635 E(ANGL)=559.051 | | E(DIHE)=2273.586 E(IMPR)=164.556 E(VDW )=1276.952 E(ELEC)=-20572.403 | | E(HARM)=0.000 E(CDIH)=7.072 E(NCS )=0.000 E(NOE )=27.975 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.191 E(kin)=10.064 temperature=0.710 | | Etotal =10.550 grad(E)=0.160 E(BOND)=26.494 E(ANGL)=10.715 | | E(DIHE)=4.630 E(IMPR)=7.107 E(VDW )=6.114 E(ELEC)=26.010 | | E(HARM)=0.000 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=1.320 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13863.027 E(kin)=1438.172 temperature=101.404 | | Etotal =-15301.198 grad(E)=16.390 E(BOND)=894.356 E(ANGL)=568.874 | | E(DIHE)=2271.192 E(IMPR)=163.569 E(VDW )=1230.691 E(ELEC)=-20467.385 | | E(HARM)=0.000 E(CDIH)=9.071 E(NCS )=0.000 E(NOE )=28.434 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.383 E(kin)=27.971 temperature=1.972 | | Etotal =103.399 grad(E)=0.414 E(BOND)=28.409 E(ANGL)=24.242 | | E(DIHE)=4.740 E(IMPR)=7.344 E(VDW )=63.696 E(ELEC)=132.136 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=1.911 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13970.947 E(kin)=1423.425 temperature=100.364 | | Etotal =-15394.372 grad(E)=16.023 E(BOND)=893.612 E(ANGL)=559.541 | | E(DIHE)=2276.376 E(IMPR)=170.943 E(VDW )=1276.077 E(ELEC)=-20605.966 | | E(HARM)=0.000 E(CDIH)=8.014 E(NCS )=0.000 E(NOE )=27.030 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13958.785 E(kin)=1419.469 temperature=100.085 | | Etotal =-15378.254 grad(E)=16.135 E(BOND)=883.691 E(ANGL)=560.800 | | E(DIHE)=2271.736 E(IMPR)=168.657 E(VDW )=1257.352 E(ELEC)=-20557.479 | | E(HARM)=0.000 E(CDIH)=9.585 E(NCS )=0.000 E(NOE )=27.405 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.416 E(kin)=9.612 temperature=0.678 | | Etotal =11.531 grad(E)=0.087 E(BOND)=27.105 E(ANGL)=8.033 | | E(DIHE)=3.005 E(IMPR)=6.398 E(VDW )=8.860 E(ELEC)=27.299 | | E(HARM)=0.000 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=1.654 | | E(COUP)=0.000 E(CARB)=0.000 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)=-13886.966 E(kin)=1433.496 temperature=101.074 | | Etotal =-15320.462 grad(E)=16.326 E(BOND)=891.690 E(ANGL)=566.856 | | E(DIHE)=2271.328 E(IMPR)=164.841 E(VDW )=1237.356 E(ELEC)=-20489.909 | | E(HARM)=0.000 E(CDIH)=9.199 E(NCS )=0.000 E(NOE )=28.177 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.086 E(kin)=25.990 temperature=1.833 | | Etotal =95.734 grad(E)=0.378 E(BOND)=28.465 E(ANGL)=21.659 | | E(DIHE)=4.377 E(IMPR)=7.453 E(VDW )=56.531 E(ELEC)=121.668 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=1.903 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 velocity [A/ps] : 0.00589 -0.02276 0.00482 ang. mom. [amu A/ps] : 50523.42416 -10239.58997 -88546.36888 kin. ener. [Kcal/mol] : 0.16368 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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)=-14346.328 E(kin)=1048.044 temperature=73.897 | | Etotal =-15394.372 grad(E)=16.023 E(BOND)=893.612 E(ANGL)=559.541 | | E(DIHE)=2276.376 E(IMPR)=170.943 E(VDW )=1276.077 E(ELEC)=-20605.966 | | E(HARM)=0.000 E(CDIH)=8.014 E(NCS )=0.000 E(NOE )=27.030 | | 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 627878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14689.815 E(kin)=1076.922 temperature=75.933 | | Etotal =-15766.736 grad(E)=14.098 E(BOND)=825.224 E(ANGL)=476.816 | | E(DIHE)=2263.403 E(IMPR)=151.628 E(VDW )=1315.037 E(ELEC)=-20829.943 | | E(HARM)=0.000 E(CDIH)=7.892 E(NCS )=0.000 E(NOE )=23.207 | | 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)=-14561.719 E(kin)=1105.862 temperature=77.973 | | Etotal =-15667.581 grad(E)=14.454 E(BOND)=814.914 E(ANGL)=494.883 | | E(DIHE)=2267.524 E(IMPR)=152.810 E(VDW )=1246.685 E(ELEC)=-20678.430 | | E(HARM)=0.000 E(CDIH)=8.153 E(NCS )=0.000 E(NOE )=25.880 | | 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)=107.196 E(kin)=24.490 temperature=1.727 | | Etotal =89.881 grad(E)=0.420 E(BOND)=26.123 E(ANGL)=20.742 | | E(DIHE)=2.323 E(IMPR)=5.880 E(VDW )=32.078 E(ELEC)=83.783 | | E(HARM)=0.000 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=1.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14748.560 E(kin)=1072.245 temperature=75.603 | | Etotal =-15820.805 grad(E)=13.715 E(BOND)=845.008 E(ANGL)=471.307 | | E(DIHE)=2256.971 E(IMPR)=139.593 E(VDW )=1377.723 E(ELEC)=-20946.306 | | E(HARM)=0.000 E(CDIH)=8.188 E(NCS )=0.000 E(NOE )=26.709 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14717.368 E(kin)=1070.438 temperature=75.476 | | Etotal =-15787.806 grad(E)=13.967 E(BOND)=807.076 E(ANGL)=477.693 | | E(DIHE)=2263.936 E(IMPR)=148.460 E(VDW )=1366.424 E(ELEC)=-20885.238 | | E(HARM)=0.000 E(CDIH)=7.494 E(NCS )=0.000 E(NOE )=26.350 | | 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)=14.686 E(kin)=9.659 temperature=0.681 | | Etotal =18.506 grad(E)=0.166 E(BOND)=23.559 E(ANGL)=7.142 | | E(DIHE)=4.390 E(IMPR)=4.866 E(VDW )=21.564 E(ELEC)=43.141 | | E(HARM)=0.000 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=1.423 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14639.543 E(kin)=1088.150 temperature=76.724 | | Etotal =-15727.694 grad(E)=14.210 E(BOND)=810.995 E(ANGL)=486.288 | | E(DIHE)=2265.730 E(IMPR)=150.635 E(VDW )=1306.555 E(ELEC)=-20781.834 | | E(HARM)=0.000 E(CDIH)=7.823 E(NCS )=0.000 E(NOE )=26.115 | | 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 100 steps ----------------------- | E(kin)+E(total)=109.133 E(kin)=25.695 temperature=1.812 | | Etotal =88.454 grad(E)=0.401 E(BOND)=25.181 E(ANGL)=17.734 | | E(DIHE)=3.944 E(IMPR)=5.819 E(VDW )=65.813 E(ELEC)=123.015 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=1.737 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14752.316 E(kin)=1063.467 temperature=74.984 | | Etotal =-15815.784 grad(E)=14.036 E(BOND)=833.454 E(ANGL)=469.278 | | E(DIHE)=2263.221 E(IMPR)=149.546 E(VDW )=1288.724 E(ELEC)=-20855.814 | | E(HARM)=0.000 E(CDIH)=9.225 E(NCS )=0.000 E(NOE )=26.581 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14751.933 E(kin)=1064.298 temperature=75.043 | | Etotal =-15816.231 grad(E)=13.841 E(BOND)=799.843 E(ANGL)=466.127 | | E(DIHE)=2264.870 E(IMPR)=145.343 E(VDW )=1335.689 E(ELEC)=-20863.166 | | E(HARM)=0.000 E(CDIH)=7.859 E(NCS )=0.000 E(NOE )=27.205 | | 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 50 steps ----------------------- | E(kin)+E(total)=2.350 E(kin)=6.441 temperature=0.454 | | Etotal =6.727 grad(E)=0.153 E(BOND)=25.973 E(ANGL)=7.854 | | E(DIHE)=4.932 E(IMPR)=3.435 E(VDW )=25.826 E(ELEC)=33.157 | | E(HARM)=0.000 E(CDIH)=1.085 E(NCS )=0.000 E(NOE )=2.131 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14677.007 E(kin)=1080.199 temperature=76.164 | | Etotal =-15757.206 grad(E)=14.087 E(BOND)=807.278 E(ANGL)=479.568 | | E(DIHE)=2265.443 E(IMPR)=148.871 E(VDW )=1316.266 E(ELEC)=-20808.945 | | E(HARM)=0.000 E(CDIH)=7.835 E(NCS )=0.000 E(NOE )=26.478 | | 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 150 steps ----------------------- | E(kin)+E(total)=103.677 E(kin)=24.092 temperature=1.699 | | Etotal =83.505 grad(E)=0.381 E(BOND)=25.985 E(ANGL)=17.904 | | E(DIHE)=4.317 E(IMPR)=5.721 E(VDW )=57.433 E(ELEC)=109.201 | | E(HARM)=0.000 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=1.947 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14744.822 E(kin)=1062.794 temperature=74.937 | | Etotal =-15807.617 grad(E)=13.804 E(BOND)=820.069 E(ANGL)=495.799 | | E(DIHE)=2260.149 E(IMPR)=148.136 E(VDW )=1348.685 E(ELEC)=-20913.121 | | E(HARM)=0.000 E(CDIH)=10.136 E(NCS )=0.000 E(NOE )=22.530 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14756.346 E(kin)=1062.513 temperature=74.917 | | Etotal =-15818.859 grad(E)=13.834 E(BOND)=798.495 E(ANGL)=476.698 | | E(DIHE)=2261.780 E(IMPR)=142.820 E(VDW )=1300.174 E(ELEC)=-20832.452 | | E(HARM)=0.000 E(CDIH)=8.808 E(NCS )=0.000 E(NOE )=24.818 | | 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)=4.914 E(kin)=6.384 temperature=0.450 | | Etotal =8.910 grad(E)=0.139 E(BOND)=23.933 E(ANGL)=8.752 | | E(DIHE)=2.848 E(IMPR)=5.341 E(VDW )=21.946 E(ELEC)=36.921 | | E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=2.409 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14696.842 E(kin)=1075.778 temperature=75.852 | | Etotal =-15772.619 grad(E)=14.024 E(BOND)=805.082 E(ANGL)=478.850 | | E(DIHE)=2264.527 E(IMPR)=147.358 E(VDW )=1312.243 E(ELEC)=-20814.821 | | E(HARM)=0.000 E(CDIH)=8.078 E(NCS )=0.000 E(NOE )=26.063 | | 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 200 steps ----------------------- | E(kin)+E(total)=96.166 E(kin)=22.453 temperature=1.583 | | Etotal =77.216 grad(E)=0.355 E(BOND)=25.769 E(ANGL)=16.159 | | E(DIHE)=4.304 E(IMPR)=6.208 E(VDW )=51.409 E(ELEC)=96.892 | | E(HARM)=0.000 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=2.193 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 velocity [A/ps] : -0.00378 -0.00553 -0.00148 ang. mom. [amu A/ps] : -80993.53378 -33367.73094 -67880.87633 kin. ener. [Kcal/mol] : 0.01339 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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)=-15111.687 E(kin)=695.930 temperature=49.069 | | Etotal =-15807.617 grad(E)=13.804 E(BOND)=820.069 E(ANGL)=495.799 | | E(DIHE)=2260.149 E(IMPR)=148.136 E(VDW )=1348.685 E(ELEC)=-20913.121 | | E(HARM)=0.000 E(CDIH)=10.136 E(NCS )=0.000 E(NOE )=22.530 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15476.699 E(kin)=723.068 temperature=50.983 | | Etotal =-16199.767 grad(E)=11.213 E(BOND)=745.120 E(ANGL)=388.614 | | E(DIHE)=2258.455 E(IMPR)=125.724 E(VDW )=1311.775 E(ELEC)=-21061.699 | | E(HARM)=0.000 E(CDIH)=7.815 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15344.698 E(kin)=753.720 temperature=53.144 | | Etotal =-16098.419 grad(E)=11.800 E(BOND)=728.655 E(ANGL)=417.646 | | E(DIHE)=2259.037 E(IMPR)=128.504 E(VDW )=1300.856 E(ELEC)=-20966.308 | | E(HARM)=0.000 E(CDIH)=8.873 E(NCS )=0.000 E(NOE )=24.318 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.438 E(kin)=27.460 temperature=1.936 | | Etotal =94.450 grad(E)=0.525 E(BOND)=23.612 E(ANGL)=21.839 | | E(DIHE)=1.401 E(IMPR)=5.862 E(VDW )=16.460 E(ELEC)=55.259 | | E(HARM)=0.000 E(CDIH)=1.159 E(NCS )=0.000 E(NOE )=1.322 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15532.494 E(kin)=718.633 temperature=50.670 | | Etotal =-16251.127 grad(E)=10.866 E(BOND)=742.641 E(ANGL)=384.628 | | E(DIHE)=2252.525 E(IMPR)=123.128 E(VDW )=1438.900 E(ELEC)=-21227.267 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=27.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15506.253 E(kin)=715.684 temperature=50.462 | | Etotal =-16221.937 grad(E)=11.208 E(BOND)=714.725 E(ANGL)=389.690 | | E(DIHE)=2257.028 E(IMPR)=125.684 E(VDW )=1384.171 E(ELEC)=-21127.114 | | E(HARM)=0.000 E(CDIH)=7.545 E(NCS )=0.000 E(NOE )=26.335 | | 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)=15.319 E(kin)=9.314 temperature=0.657 | | Etotal =17.511 grad(E)=0.246 E(BOND)=21.189 E(ANGL)=8.028 | | E(DIHE)=2.586 E(IMPR)=2.357 E(VDW )=35.213 E(ELEC)=56.155 | | E(HARM)=0.000 E(CDIH)=0.664 E(NCS )=0.000 E(NOE )=1.391 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15425.476 E(kin)=734.702 temperature=51.803 | | Etotal =-16160.178 grad(E)=11.504 E(BOND)=721.690 E(ANGL)=403.668 | | E(DIHE)=2258.033 E(IMPR)=127.094 E(VDW )=1342.513 E(ELEC)=-21046.711 | | E(HARM)=0.000 E(CDIH)=8.209 E(NCS )=0.000 E(NOE )=25.326 | | 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 100 steps ----------------------- | E(kin)+E(total)=114.849 E(kin)=27.966 temperature=1.972 | | Etotal =91.804 grad(E)=0.506 E(BOND)=23.489 E(ANGL)=21.589 | | E(DIHE)=2.310 E(IMPR)=4.684 E(VDW )=49.908 E(ELEC)=97.817 | | E(HARM)=0.000 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=1.690 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15532.658 E(kin)=721.937 temperature=50.903 | | Etotal =-16254.595 grad(E)=11.083 E(BOND)=716.713 E(ANGL)=384.451 | | E(DIHE)=2263.479 E(IMPR)=134.424 E(VDW )=1406.698 E(ELEC)=-21187.725 | | E(HARM)=0.000 E(CDIH)=6.397 E(NCS )=0.000 E(NOE )=20.967 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15531.316 E(kin)=709.494 temperature=50.026 | | Etotal =-16240.810 grad(E)=11.118 E(BOND)=715.662 E(ANGL)=395.990 | | E(DIHE)=2258.398 E(IMPR)=128.135 E(VDW )=1424.101 E(ELEC)=-21194.896 | | E(HARM)=0.000 E(CDIH)=6.717 E(NCS )=0.000 E(NOE )=25.082 | | 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)=2.070 E(kin)=7.109 temperature=0.501 | | Etotal =7.367 grad(E)=0.162 E(BOND)=17.778 E(ANGL)=7.100 | | E(DIHE)=3.752 E(IMPR)=2.664 E(VDW )=9.637 E(ELEC)=16.844 | | E(HARM)=0.000 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=1.352 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15460.756 E(kin)=726.300 temperature=51.211 | | Etotal =-16187.055 grad(E)=11.375 E(BOND)=719.680 E(ANGL)=401.109 | | E(DIHE)=2258.154 E(IMPR)=127.441 E(VDW )=1369.709 E(ELEC)=-21096.106 | | E(HARM)=0.000 E(CDIH)=7.712 E(NCS )=0.000 E(NOE )=25.245 | | 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 150 steps ----------------------- | E(kin)+E(total)=106.228 E(kin)=26.066 temperature=1.838 | | Etotal =84.152 grad(E)=0.461 E(BOND)=21.938 E(ANGL)=18.456 | | E(DIHE)=2.877 E(IMPR)=4.152 E(VDW )=56.309 E(ELEC)=106.550 | | E(HARM)=0.000 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=1.590 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15508.808 E(kin)=690.689 temperature=48.700 | | Etotal =-16199.498 grad(E)=11.599 E(BOND)=735.772 E(ANGL)=404.748 | | E(DIHE)=2263.512 E(IMPR)=135.457 E(VDW )=1373.219 E(ELEC)=-21144.655 | | E(HARM)=0.000 E(CDIH)=7.002 E(NCS )=0.000 E(NOE )=25.447 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15523.528 E(kin)=705.748 temperature=49.762 | | Etotal =-16229.276 grad(E)=11.155 E(BOND)=713.714 E(ANGL)=397.927 | | E(DIHE)=2261.271 E(IMPR)=128.778 E(VDW )=1378.182 E(ELEC)=-21140.312 | | E(HARM)=0.000 E(CDIH)=7.698 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.379 E(kin)=7.580 temperature=0.534 | | Etotal =11.655 grad(E)=0.166 E(BOND)=15.401 E(ANGL)=8.981 | | E(DIHE)=3.719 E(IMPR)=2.676 E(VDW )=18.058 E(ELEC)=26.654 | | E(HARM)=0.000 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=0.935 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15476.449 E(kin)=721.162 temperature=50.848 | | Etotal =-16197.610 grad(E)=11.320 E(BOND)=718.189 E(ANGL)=400.313 | | E(DIHE)=2258.933 E(IMPR)=127.775 E(VDW )=1371.827 E(ELEC)=-21107.157 | | E(HARM)=0.000 E(CDIH)=7.708 E(NCS )=0.000 E(NOE )=24.800 | | 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 200 steps ----------------------- | E(kin)+E(total)=96.019 E(kin)=24.559 temperature=1.732 | | Etotal =75.361 grad(E)=0.419 E(BOND)=20.662 E(ANGL)=16.659 | | E(DIHE)=3.389 E(IMPR)=3.880 E(VDW )=49.730 E(ELEC)=95.178 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=1.645 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 velocity [A/ps] : 0.00595 -0.00138 -0.00906 ang. mom. [amu A/ps] : 38346.85332 17152.67576 49434.55023 kin. ener. [Kcal/mol] : 0.03394 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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)=-15839.970 E(kin)=359.528 temperature=25.350 | | Etotal =-16199.498 grad(E)=11.599 E(BOND)=735.772 E(ANGL)=404.748 | | E(DIHE)=2263.512 E(IMPR)=135.457 E(VDW )=1373.219 E(ELEC)=-21144.655 | | E(HARM)=0.000 E(CDIH)=7.002 E(NCS )=0.000 E(NOE )=25.447 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16234.878 E(kin)=369.117 temperature=26.026 | | Etotal =-16603.995 grad(E)=8.000 E(BOND)=645.866 E(ANGL)=329.135 | | E(DIHE)=2253.296 E(IMPR)=106.606 E(VDW )=1402.643 E(ELEC)=-21368.635 | | E(HARM)=0.000 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=21.179 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16094.483 E(kin)=402.450 temperature=28.376 | | Etotal =-16496.933 grad(E)=8.769 E(BOND)=642.754 E(ANGL)=339.593 | | E(DIHE)=2257.462 E(IMPR)=113.189 E(VDW )=1363.964 E(ELEC)=-21244.588 | | E(HARM)=0.000 E(CDIH)=7.249 E(NCS )=0.000 E(NOE )=23.443 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.459 E(kin)=27.428 temperature=1.934 | | Etotal =95.137 grad(E)=0.693 E(BOND)=18.222 E(ANGL)=18.245 | | E(DIHE)=2.900 E(IMPR)=5.809 E(VDW )=19.329 E(ELEC)=72.650 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=1.165 | | 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 633611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16276.415 E(kin)=357.695 temperature=25.221 | | Etotal =-16634.110 grad(E)=7.761 E(BOND)=652.798 E(ANGL)=308.143 | | E(DIHE)=2250.877 E(IMPR)=106.261 E(VDW )=1474.640 E(ELEC)=-21460.045 | | E(HARM)=0.000 E(CDIH)=6.693 E(NCS )=0.000 E(NOE )=26.523 | | 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)=-16261.158 E(kin)=359.289 temperature=25.333 | | Etotal =-16620.447 grad(E)=7.907 E(BOND)=631.221 E(ANGL)=317.560 | | E(DIHE)=2252.598 E(IMPR)=106.448 E(VDW )=1449.161 E(ELEC)=-21407.656 | | E(HARM)=0.000 E(CDIH)=6.054 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.671 E(kin)=6.315 temperature=0.445 | | Etotal =10.500 grad(E)=0.205 E(BOND)=11.844 E(ANGL)=5.799 | | E(DIHE)=1.523 E(IMPR)=1.173 E(VDW )=20.324 E(ELEC)=28.619 | | E(HARM)=0.000 E(CDIH)=0.420 E(NCS )=0.000 E(NOE )=1.405 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16177.820 E(kin)=380.870 temperature=26.855 | | Etotal =-16558.690 grad(E)=8.338 E(BOND)=636.988 E(ANGL)=328.577 | | E(DIHE)=2255.030 E(IMPR)=109.819 E(VDW )=1406.563 E(ELEC)=-21326.122 | | E(HARM)=0.000 E(CDIH)=6.652 E(NCS )=0.000 E(NOE )=23.805 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.399 E(kin)=29.357 temperature=2.070 | | Etotal =91.622 grad(E)=0.668 E(BOND)=16.414 E(ANGL)=17.454 | | E(DIHE)=3.358 E(IMPR)=5.378 E(VDW )=46.989 E(ELEC)=98.470 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=1.340 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16272.056 E(kin)=357.860 temperature=25.232 | | Etotal =-16629.916 grad(E)=7.763 E(BOND)=640.730 E(ANGL)=311.665 | | E(DIHE)=2250.677 E(IMPR)=109.529 E(VDW )=1427.037 E(ELEC)=-21402.477 | | E(HARM)=0.000 E(CDIH)=7.570 E(NCS )=0.000 E(NOE )=25.352 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16276.241 E(kin)=354.056 temperature=24.964 | | Etotal =-16630.297 grad(E)=7.827 E(BOND)=631.310 E(ANGL)=313.283 | | E(DIHE)=2251.127 E(IMPR)=106.112 E(VDW )=1456.271 E(ELEC)=-21419.815 | | E(HARM)=0.000 E(CDIH)=7.248 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.091 E(kin)=4.248 temperature=0.300 | | Etotal =4.867 grad(E)=0.137 E(BOND)=12.679 E(ANGL)=4.016 | | E(DIHE)=0.943 E(IMPR)=1.264 E(VDW )=11.194 E(ELEC)=17.013 | | E(HARM)=0.000 E(CDIH)=0.471 E(NCS )=0.000 E(NOE )=0.888 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16210.627 E(kin)=371.932 temperature=26.225 | | Etotal =-16582.559 grad(E)=8.168 E(BOND)=635.095 E(ANGL)=323.479 | | E(DIHE)=2253.729 E(IMPR)=108.583 E(VDW )=1423.132 E(ELEC)=-21357.353 | | E(HARM)=0.000 E(CDIH)=6.850 E(NCS )=0.000 E(NOE )=23.925 | | 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 150 steps ----------------------- | E(kin)+E(total)=107.236 E(kin)=27.209 temperature=1.918 | | Etotal =82.121 grad(E)=0.602 E(BOND)=15.503 E(ANGL)=16.138 | | E(DIHE)=3.347 E(IMPR)=4.782 E(VDW )=45.419 E(ELEC)=92.258 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=1.220 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16252.284 E(kin)=344.219 temperature=24.271 | | Etotal =-16596.503 grad(E)=8.200 E(BOND)=641.183 E(ANGL)=328.803 | | E(DIHE)=2253.891 E(IMPR)=105.734 E(VDW )=1408.353 E(ELEC)=-21365.972 | | E(HARM)=0.000 E(CDIH)=9.204 E(NCS )=0.000 E(NOE )=22.300 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16265.785 E(kin)=351.997 temperature=24.819 | | Etotal =-16617.781 grad(E)=7.885 E(BOND)=629.364 E(ANGL)=319.004 | | E(DIHE)=2253.196 E(IMPR)=104.340 E(VDW )=1408.994 E(ELEC)=-21363.434 | | E(HARM)=0.000 E(CDIH)=7.718 E(NCS )=0.000 E(NOE )=23.036 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.216 E(kin)=4.499 temperature=0.317 | | Etotal =7.971 grad(E)=0.115 E(BOND)=12.881 E(ANGL)=6.081 | | E(DIHE)=1.270 E(IMPR)=1.715 E(VDW )=9.439 E(ELEC)=17.117 | | E(HARM)=0.000 E(CDIH)=0.441 E(NCS )=0.000 E(NOE )=1.025 | | E(COUP)=0.000 E(CARB)=0.000 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)=-16224.417 E(kin)=366.948 temperature=25.873 | | Etotal =-16591.365 grad(E)=8.097 E(BOND)=633.662 E(ANGL)=322.360 | | E(DIHE)=2253.596 E(IMPR)=107.522 E(VDW )=1419.598 E(ELEC)=-21358.873 | | E(HARM)=0.000 E(CDIH)=7.067 E(NCS )=0.000 E(NOE )=23.703 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.927 E(kin)=25.196 temperature=1.777 | | Etotal =72.845 grad(E)=0.538 E(BOND)=15.097 E(ANGL)=14.434 | | E(DIHE)=2.976 E(IMPR)=4.611 E(VDW )=40.086 E(ELEC)=80.398 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=1.236 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23154 -22.32198 -2.88245 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= 14274 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16596.503 grad(E)=8.200 E(BOND)=641.183 E(ANGL)=328.803 | | E(DIHE)=2253.891 E(IMPR)=105.734 E(VDW )=1408.353 E(ELEC)=-21365.972 | | E(HARM)=0.000 E(CDIH)=9.204 E(NCS )=0.000 E(NOE )=22.300 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16604.549 grad(E)=7.894 E(BOND)=637.667 E(ANGL)=325.469 | | E(DIHE)=2253.866 E(IMPR)=104.940 E(VDW )=1408.242 E(ELEC)=-21366.160 | | E(HARM)=0.000 E(CDIH)=9.133 E(NCS )=0.000 E(NOE )=22.293 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16663.118 grad(E)=5.434 E(BOND)=611.077 E(ANGL)=301.688 | | E(DIHE)=2253.686 E(IMPR)=100.145 E(VDW )=1407.336 E(ELEC)=-21367.855 | | E(HARM)=0.000 E(CDIH)=8.574 E(NCS )=0.000 E(NOE )=22.231 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16705.761 grad(E)=4.828 E(BOND)=585.859 E(ANGL)=287.217 | | E(DIHE)=2253.592 E(IMPR)=102.458 E(VDW )=1406.094 E(ELEC)=-21371.001 | | E(HARM)=0.000 E(CDIH)=7.895 E(NCS )=0.000 E(NOE )=22.124 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16717.678 grad(E)=7.727 E(BOND)=566.283 E(ANGL)=283.082 | | E(DIHE)=2253.194 E(IMPR)=115.887 E(VDW )=1404.514 E(ELEC)=-21370.252 | | E(HARM)=0.000 E(CDIH)=7.578 E(NCS )=0.000 E(NOE )=22.035 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16728.230 grad(E)=4.146 E(BOND)=572.043 E(ANGL)=283.954 | | E(DIHE)=2253.332 E(IMPR)=98.127 E(VDW )=1405.107 E(ELEC)=-21370.556 | | E(HARM)=0.000 E(CDIH)=7.694 E(NCS )=0.000 E(NOE )=22.069 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16752.506 grad(E)=2.534 E(BOND)=558.921 E(ANGL)=277.237 | | E(DIHE)=2252.806 E(IMPR)=93.794 E(VDW )=1403.868 E(ELEC)=-21368.759 | | E(HARM)=0.000 E(CDIH)=7.599 E(NCS )=0.000 E(NOE )=22.027 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-16759.212 grad(E)=3.072 E(BOND)=554.040 E(ANGL)=274.084 | | E(DIHE)=2252.409 E(IMPR)=94.972 E(VDW )=1402.926 E(ELEC)=-21367.207 | | E(HARM)=0.000 E(CDIH)=7.564 E(NCS )=0.000 E(NOE )=22.001 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16765.570 grad(E)=4.759 E(BOND)=548.111 E(ANGL)=270.769 | | E(DIHE)=2252.141 E(IMPR)=98.984 E(VDW )=1400.595 E(ELEC)=-21365.673 | | E(HARM)=0.000 E(CDIH)=7.543 E(NCS )=0.000 E(NOE )=21.960 | | E(COUP)=0.000 E(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 =-16769.676 grad(E)=2.677 E(BOND)=549.505 E(ANGL)=271.458 | | E(DIHE)=2252.221 E(IMPR)=92.426 E(VDW )=1401.458 E(ELEC)=-21366.260 | | E(HARM)=0.000 E(CDIH)=7.545 E(NCS )=0.000 E(NOE )=21.972 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16780.666 grad(E)=2.022 E(BOND)=544.862 E(ANGL)=269.217 | | E(DIHE)=2252.134 E(IMPR)=90.491 E(VDW )=1399.672 E(ELEC)=-21366.539 | | E(HARM)=0.000 E(CDIH)=7.553 E(NCS )=0.000 E(NOE )=21.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16782.566 grad(E)=2.825 E(BOND)=543.251 E(ANGL)=268.553 | | E(DIHE)=2252.111 E(IMPR)=92.105 E(VDW )=1398.614 E(ELEC)=-21366.713 | | E(HARM)=0.000 E(CDIH)=7.580 E(NCS )=0.000 E(NOE )=21.932 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16795.829 grad(E)=2.668 E(BOND)=539.865 E(ANGL)=265.947 | | E(DIHE)=2251.508 E(IMPR)=91.374 E(VDW )=1395.393 E(ELEC)=-21369.443 | | E(HARM)=0.000 E(CDIH)=7.609 E(NCS )=0.000 E(NOE )=21.918 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16795.840 grad(E)=2.745 E(BOND)=539.852 E(ANGL)=265.924 | | E(DIHE)=2251.492 E(IMPR)=91.582 E(VDW )=1395.305 E(ELEC)=-21369.524 | | E(HARM)=0.000 E(CDIH)=7.610 E(NCS )=0.000 E(NOE )=21.918 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16807.143 grad(E)=2.551 E(BOND)=538.710 E(ANGL)=264.099 | | E(DIHE)=2251.195 E(IMPR)=91.644 E(VDW )=1392.386 E(ELEC)=-21374.684 | | E(HARM)=0.000 E(CDIH)=7.547 E(NCS )=0.000 E(NOE )=21.960 | | E(COUP)=0.000 E(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 =-16807.253 grad(E)=2.309 E(BOND)=538.572 E(ANGL)=264.100 | | E(DIHE)=2251.215 E(IMPR)=90.957 E(VDW )=1392.624 E(ELEC)=-21374.225 | | E(HARM)=0.000 E(CDIH)=7.549 E(NCS )=0.000 E(NOE )=21.954 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16818.778 grad(E)=1.773 E(BOND)=538.492 E(ANGL)=261.773 | | E(DIHE)=2251.241 E(IMPR)=89.440 E(VDW )=1390.736 E(ELEC)=-21379.919 | | E(HARM)=0.000 E(CDIH)=7.438 E(NCS )=0.000 E(NOE )=22.021 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16821.354 grad(E)=2.571 E(BOND)=540.308 E(ANGL)=261.122 | | E(DIHE)=2251.306 E(IMPR)=91.086 E(VDW )=1389.516 E(ELEC)=-21384.146 | | E(HARM)=0.000 E(CDIH)=7.367 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16833.018 grad(E)=3.600 E(BOND)=543.386 E(ANGL)=258.609 | | E(DIHE)=2251.097 E(IMPR)=94.009 E(VDW )=1387.026 E(ELEC)=-21396.741 | | E(HARM)=0.000 E(CDIH)=7.310 E(NCS )=0.000 E(NOE )=22.287 | | E(COUP)=0.000 E(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 =-16833.377 grad(E)=3.047 E(BOND)=542.542 E(ANGL)=258.649 | | E(DIHE)=2251.120 E(IMPR)=92.314 E(VDW )=1387.328 E(ELEC)=-21394.893 | | E(HARM)=0.000 E(CDIH)=7.310 E(NCS )=0.000 E(NOE )=22.252 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-16843.008 grad(E)=2.845 E(BOND)=546.545 E(ANGL)=257.846 | | E(DIHE)=2251.010 E(IMPR)=92.612 E(VDW )=1385.790 E(ELEC)=-21406.649 | | E(HARM)=0.000 E(CDIH)=7.404 E(NCS )=0.000 E(NOE )=22.434 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16843.406 grad(E)=2.318 E(BOND)=545.486 E(ANGL)=257.734 | | E(DIHE)=2251.018 E(IMPR)=91.283 E(VDW )=1385.989 E(ELEC)=-21404.700 | | E(HARM)=0.000 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=22.399 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16852.165 grad(E)=1.490 E(BOND)=546.502 E(ANGL)=256.215 | | E(DIHE)=2251.103 E(IMPR)=89.439 E(VDW )=1385.308 E(ELEC)=-21410.613 | | E(HARM)=0.000 E(CDIH)=7.432 E(NCS )=0.000 E(NOE )=22.449 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-16855.229 grad(E)=1.853 E(BOND)=549.755 E(ANGL)=255.632 | | E(DIHE)=2251.215 E(IMPR)=90.023 E(VDW )=1384.842 E(ELEC)=-21416.728 | | E(HARM)=0.000 E(CDIH)=7.517 E(NCS )=0.000 E(NOE )=22.514 | | E(COUP)=0.000 E(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 =-16859.596 grad(E)=2.888 E(BOND)=551.572 E(ANGL)=254.371 | | E(DIHE)=2251.371 E(IMPR)=91.195 E(VDW )=1384.579 E(ELEC)=-21422.689 | | E(HARM)=0.000 E(CDIH)=7.490 E(NCS )=0.000 E(NOE )=22.514 | | E(COUP)=0.000 E(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 =-16860.541 grad(E)=1.956 E(BOND)=550.597 E(ANGL)=254.458 | | E(DIHE)=2251.311 E(IMPR)=89.403 E(VDW )=1384.612 E(ELEC)=-21420.925 | | E(HARM)=0.000 E(CDIH)=7.491 E(NCS )=0.000 E(NOE )=22.512 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16866.282 grad(E)=1.687 E(BOND)=550.330 E(ANGL)=253.362 | | E(DIHE)=2251.149 E(IMPR)=88.653 E(VDW )=1384.525 E(ELEC)=-21424.154 | | E(HARM)=0.000 E(CDIH)=7.372 E(NCS )=0.000 E(NOE )=22.481 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16866.320 grad(E)=1.828 E(BOND)=550.405 E(ANGL)=253.327 | | E(DIHE)=2251.137 E(IMPR)=88.879 E(VDW )=1384.528 E(ELEC)=-21424.439 | | E(HARM)=0.000 E(CDIH)=7.364 E(NCS )=0.000 E(NOE )=22.479 | | E(COUP)=0.000 E(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 =-16873.242 grad(E)=1.420 E(BOND)=548.222 E(ANGL)=252.090 | | E(DIHE)=2250.977 E(IMPR)=88.214 E(VDW )=1384.488 E(ELEC)=-21426.902 | | E(HARM)=0.000 E(CDIH)=7.213 E(NCS )=0.000 E(NOE )=22.455 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-16874.339 grad(E)=1.982 E(BOND)=547.728 E(ANGL)=251.910 | | E(DIHE)=2250.911 E(IMPR)=89.288 E(VDW )=1384.578 E(ELEC)=-21428.344 | | E(HARM)=0.000 E(CDIH)=7.141 E(NCS )=0.000 E(NOE )=22.448 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-16879.174 grad(E)=2.565 E(BOND)=545.076 E(ANGL)=251.696 | | E(DIHE)=2251.172 E(IMPR)=90.654 E(VDW )=1385.048 E(ELEC)=-21432.301 | | E(HARM)=0.000 E(CDIH)=7.021 E(NCS )=0.000 E(NOE )=22.462 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-16880.080 grad(E)=1.746 E(BOND)=545.359 E(ANGL)=251.488 | | E(DIHE)=2251.088 E(IMPR)=88.813 E(VDW )=1384.847 E(ELEC)=-21431.178 | | E(HARM)=0.000 E(CDIH)=7.049 E(NCS )=0.000 E(NOE )=22.454 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16884.820 grad(E)=1.373 E(BOND)=543.349 E(ANGL)=250.943 | | E(DIHE)=2251.050 E(IMPR)=88.325 E(VDW )=1385.276 E(ELEC)=-21433.320 | | E(HARM)=0.000 E(CDIH)=7.074 E(NCS )=0.000 E(NOE )=22.483 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16884.839 grad(E)=1.462 E(BOND)=543.296 E(ANGL)=250.947 | | E(DIHE)=2251.050 E(IMPR)=88.457 E(VDW )=1385.314 E(ELEC)=-21433.466 | | E(HARM)=0.000 E(CDIH)=7.077 E(NCS )=0.000 E(NOE )=22.485 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16887.909 grad(E)=1.744 E(BOND)=542.196 E(ANGL)=250.336 | | E(DIHE)=2250.905 E(IMPR)=88.663 E(VDW )=1385.759 E(ELEC)=-21435.430 | | E(HARM)=0.000 E(CDIH)=7.145 E(NCS )=0.000 E(NOE )=22.518 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-16887.928 grad(E)=1.612 E(BOND)=542.236 E(ANGL)=250.351 | | E(DIHE)=2250.914 E(IMPR)=88.480 E(VDW )=1385.722 E(ELEC)=-21435.285 | | E(HARM)=0.000 E(CDIH)=7.139 E(NCS )=0.000 E(NOE )=22.515 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16891.605 grad(E)=1.238 E(BOND)=541.476 E(ANGL)=249.740 | | E(DIHE)=2250.789 E(IMPR)=88.079 E(VDW )=1386.190 E(ELEC)=-21437.640 | | E(HARM)=0.000 E(CDIH)=7.203 E(NCS )=0.000 E(NOE )=22.558 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16891.743 grad(E)=1.481 E(BOND)=541.433 E(ANGL)=249.694 | | E(DIHE)=2250.767 E(IMPR)=88.447 E(VDW )=1386.316 E(ELEC)=-21438.191 | | E(HARM)=0.000 E(CDIH)=7.221 E(NCS )=0.000 E(NOE )=22.570 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16896.655 grad(E)=1.028 E(BOND)=541.061 E(ANGL)=249.294 | | E(DIHE)=2250.556 E(IMPR)=87.806 E(VDW )=1386.891 E(ELEC)=-21442.083 | | E(HARM)=0.000 E(CDIH)=7.195 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-16898.538 grad(E)=1.411 E(BOND)=541.895 E(ANGL)=249.766 | | E(DIHE)=2250.349 E(IMPR)=88.268 E(VDW )=1387.692 E(ELEC)=-21446.393 | | E(HARM)=0.000 E(CDIH)=7.183 E(NCS )=0.000 E(NOE )=22.701 | | 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= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-16901.564 grad(E)=2.855 E(BOND)=544.238 E(ANGL)=250.297 | | E(DIHE)=2250.497 E(IMPR)=90.825 E(VDW )=1389.479 E(ELEC)=-21456.819 | | E(HARM)=0.000 E(CDIH)=7.090 E(NCS )=0.000 E(NOE )=22.829 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-16902.619 grad(E)=1.833 E(BOND)=542.975 E(ANGL)=249.823 | | E(DIHE)=2250.437 E(IMPR)=88.751 E(VDW )=1388.814 E(ELEC)=-21453.312 | | E(HARM)=0.000 E(CDIH)=7.112 E(NCS )=0.000 E(NOE )=22.781 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16906.609 grad(E)=1.387 E(BOND)=545.061 E(ANGL)=249.867 | | E(DIHE)=2250.577 E(IMPR)=87.849 E(VDW )=1390.228 E(ELEC)=-21460.178 | | E(HARM)=0.000 E(CDIH)=7.129 E(NCS )=0.000 E(NOE )=22.858 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16906.611 grad(E)=1.356 E(BOND)=544.993 E(ANGL)=249.852 | | E(DIHE)=2250.573 E(IMPR)=87.820 E(VDW )=1390.194 E(ELEC)=-21460.029 | | E(HARM)=0.000 E(CDIH)=7.129 E(NCS )=0.000 E(NOE )=22.856 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16909.704 grad(E)=1.056 E(BOND)=545.696 E(ANGL)=249.160 | | E(DIHE)=2250.551 E(IMPR)=87.422 E(VDW )=1391.013 E(ELEC)=-21463.538 | | E(HARM)=0.000 E(CDIH)=7.131 E(NCS )=0.000 E(NOE )=22.860 | | E(COUP)=0.000 E(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 =-16910.369 grad(E)=1.532 E(BOND)=546.613 E(ANGL)=248.901 | | E(DIHE)=2250.544 E(IMPR)=87.990 E(VDW )=1391.655 E(ELEC)=-21466.078 | | E(HARM)=0.000 E(CDIH)=7.142 E(NCS )=0.000 E(NOE )=22.865 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-16913.136 grad(E)=1.705 E(BOND)=548.785 E(ANGL)=248.438 | | E(DIHE)=2250.460 E(IMPR)=87.863 E(VDW )=1393.385 E(ELEC)=-21472.070 | | E(HARM)=0.000 E(CDIH)=7.155 E(NCS )=0.000 E(NOE )=22.849 | | E(COUP)=0.000 E(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 =-16913.342 grad(E)=1.311 E(BOND)=548.160 E(ANGL)=248.436 | | E(DIHE)=2250.474 E(IMPR)=87.407 E(VDW )=1393.005 E(ELEC)=-21470.824 | | E(HARM)=0.000 E(CDIH)=7.150 E(NCS )=0.000 E(NOE )=22.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16916.099 grad(E)=0.980 E(BOND)=548.618 E(ANGL)=247.910 | | E(DIHE)=2250.437 E(IMPR)=87.021 E(VDW )=1394.140 E(ELEC)=-21474.191 | | E(HARM)=0.000 E(CDIH)=7.134 E(NCS )=0.000 E(NOE )=22.831 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-16916.304 grad(E)=1.246 E(BOND)=548.950 E(ANGL)=247.832 | | E(DIHE)=2250.429 E(IMPR)=87.349 E(VDW )=1394.565 E(ELEC)=-21475.388 | | E(HARM)=0.000 E(CDIH)=7.133 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-16919.115 grad(E)=1.227 E(BOND)=549.072 E(ANGL)=247.569 | | E(DIHE)=2250.545 E(IMPR)=87.081 E(VDW )=1396.120 E(ELEC)=-21479.434 | | E(HARM)=0.000 E(CDIH)=7.138 E(NCS )=0.000 E(NOE )=22.795 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-16919.123 grad(E)=1.296 E(BOND)=549.115 E(ANGL)=247.578 | | E(DIHE)=2250.552 E(IMPR)=87.152 E(VDW )=1396.213 E(ELEC)=-21479.666 | | E(HARM)=0.000 E(CDIH)=7.139 E(NCS )=0.000 E(NOE )=22.793 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16922.076 grad(E)=1.242 E(BOND)=548.461 E(ANGL)=247.146 | | E(DIHE)=2250.464 E(IMPR)=87.479 E(VDW )=1398.017 E(ELEC)=-21483.555 | | E(HARM)=0.000 E(CDIH)=7.150 E(NCS )=0.000 E(NOE )=22.762 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-16922.083 grad(E)=1.303 E(BOND)=548.454 E(ANGL)=247.144 | | E(DIHE)=2250.461 E(IMPR)=87.583 E(VDW )=1398.111 E(ELEC)=-21483.748 | | E(HARM)=0.000 E(CDIH)=7.151 E(NCS )=0.000 E(NOE )=22.761 | | E(COUP)=0.000 E(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 =-16925.439 grad(E)=1.103 E(BOND)=546.919 E(ANGL)=246.532 | | E(DIHE)=2250.416 E(IMPR)=87.274 E(VDW )=1400.275 E(ELEC)=-21486.772 | | E(HARM)=0.000 E(CDIH)=7.176 E(NCS )=0.000 E(NOE )=22.742 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-16925.500 grad(E)=1.257 E(BOND)=546.814 E(ANGL)=246.526 | | E(DIHE)=2250.411 E(IMPR)=87.436 E(VDW )=1400.625 E(ELEC)=-21487.237 | | E(HARM)=0.000 E(CDIH)=7.184 E(NCS )=0.000 E(NOE )=22.741 | | E(COUP)=0.000 E(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 =-16926.128 grad(E)=2.275 E(BOND)=545.347 E(ANGL)=246.229 | | E(DIHE)=2250.491 E(IMPR)=88.723 E(VDW )=1403.282 E(ELEC)=-21490.092 | | E(HARM)=0.000 E(CDIH)=7.147 E(NCS )=0.000 E(NOE )=22.745 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-16927.261 grad(E)=1.133 E(BOND)=545.793 E(ANGL)=246.221 | | E(DIHE)=2250.450 E(IMPR)=87.123 E(VDW )=1402.074 E(ELEC)=-21488.825 | | E(HARM)=0.000 E(CDIH)=7.162 E(NCS )=0.000 E(NOE )=22.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16929.212 grad(E)=0.725 E(BOND)=544.845 E(ANGL)=245.948 | | E(DIHE)=2250.404 E(IMPR)=86.668 E(VDW )=1403.249 E(ELEC)=-21490.222 | | E(HARM)=0.000 E(CDIH)=7.139 E(NCS )=0.000 E(NOE )=22.758 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-16929.502 grad(E)=0.938 E(BOND)=544.557 E(ANGL)=245.963 | | E(DIHE)=2250.383 E(IMPR)=86.764 E(VDW )=1403.928 E(ELEC)=-21491.005 | | E(HARM)=0.000 E(CDIH)=7.137 E(NCS )=0.000 E(NOE )=22.771 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16930.966 grad(E)=1.182 E(BOND)=544.102 E(ANGL)=245.934 | | E(DIHE)=2250.259 E(IMPR)=86.942 E(VDW )=1405.218 E(ELEC)=-21493.421 | | E(HARM)=0.000 E(CDIH)=7.167 E(NCS )=0.000 E(NOE )=22.833 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-16930.969 grad(E)=1.130 E(BOND)=544.110 E(ANGL)=245.927 | | E(DIHE)=2250.264 E(IMPR)=86.889 E(VDW )=1405.161 E(ELEC)=-21493.316 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=22.830 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16932.802 grad(E)=0.791 E(BOND)=544.123 E(ANGL)=245.977 | | E(DIHE)=2250.180 E(IMPR)=86.597 E(VDW )=1406.449 E(ELEC)=-21496.211 | | E(HARM)=0.000 E(CDIH)=7.172 E(NCS )=0.000 E(NOE )=22.911 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-16932.923 grad(E)=0.984 E(BOND)=544.249 E(ANGL)=246.074 | | E(DIHE)=2250.156 E(IMPR)=86.764 E(VDW )=1406.888 E(ELEC)=-21497.170 | | E(HARM)=0.000 E(CDIH)=7.176 E(NCS )=0.000 E(NOE )=22.940 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16935.019 grad(E)=0.704 E(BOND)=544.296 E(ANGL)=246.044 | | E(DIHE)=2250.048 E(IMPR)=86.460 E(VDW )=1408.186 E(ELEC)=-21500.217 | | E(HARM)=0.000 E(CDIH)=7.133 E(NCS )=0.000 E(NOE )=23.031 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-16935.444 grad(E)=0.979 E(BOND)=544.616 E(ANGL)=246.217 | | E(DIHE)=2249.989 E(IMPR)=86.739 E(VDW )=1409.124 E(ELEC)=-21502.335 | | E(HARM)=0.000 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=23.099 | | 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= 67 ------ stepsize= 0.0004 ----------------------- | Etotal =-16937.125 grad(E)=1.391 E(BOND)=545.527 E(ANGL)=246.108 | | E(DIHE)=2249.409 E(IMPR)=87.572 E(VDW )=1411.508 E(ELEC)=-21507.503 | | E(HARM)=0.000 E(CDIH)=7.011 E(NCS )=0.000 E(NOE )=23.242 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-16937.324 grad(E)=1.022 E(BOND)=545.150 E(ANGL)=246.029 | | E(DIHE)=2249.547 E(IMPR)=87.044 E(VDW )=1410.907 E(ELEC)=-21506.238 | | E(HARM)=0.000 E(CDIH)=7.032 E(NCS )=0.000 E(NOE )=23.205 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-16938.535 grad(E)=1.338 E(BOND)=546.233 E(ANGL)=245.796 | | E(DIHE)=2249.267 E(IMPR)=87.643 E(VDW )=1412.808 E(ELEC)=-21510.576 | | E(HARM)=0.000 E(CDIH)=7.001 E(NCS )=0.000 E(NOE )=23.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-16938.711 grad(E)=0.950 E(BOND)=545.861 E(ANGL)=245.800 | | E(DIHE)=2249.338 E(IMPR)=87.154 E(VDW )=1412.299 E(ELEC)=-21509.440 | | E(HARM)=0.000 E(CDIH)=7.008 E(NCS )=0.000 E(NOE )=23.270 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16940.209 grad(E)=0.814 E(BOND)=546.533 E(ANGL)=245.616 | | E(DIHE)=2249.340 E(IMPR)=87.118 E(VDW )=1413.548 E(ELEC)=-21512.659 | | E(HARM)=0.000 E(CDIH)=6.991 E(NCS )=0.000 E(NOE )=23.304 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-16940.312 grad(E)=1.042 E(BOND)=546.861 E(ANGL)=245.614 | | E(DIHE)=2249.343 E(IMPR)=87.337 E(VDW )=1413.984 E(ELEC)=-21513.755 | | E(HARM)=0.000 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=23.316 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-16941.700 grad(E)=1.000 E(BOND)=547.735 E(ANGL)=245.680 | | E(DIHE)=2249.350 E(IMPR)=87.272 E(VDW )=1415.793 E(ELEC)=-21517.849 | | E(HARM)=0.000 E(CDIH)=6.977 E(NCS )=0.000 E(NOE )=23.343 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-16941.725 grad(E)=0.873 E(BOND)=547.597 E(ANGL)=245.648 | | E(DIHE)=2249.348 E(IMPR)=87.155 E(VDW )=1415.575 E(ELEC)=-21517.366 | | E(HARM)=0.000 E(CDIH)=6.978 E(NCS )=0.000 E(NOE )=23.339 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-16943.175 grad(E)=0.611 E(BOND)=547.496 E(ANGL)=245.562 | | E(DIHE)=2249.202 E(IMPR)=86.953 E(VDW )=1416.783 E(ELEC)=-21519.466 | | E(HARM)=0.000 E(CDIH)=6.962 E(NCS )=0.000 E(NOE )=23.332 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-16943.578 grad(E)=0.851 E(BOND)=547.690 E(ANGL)=245.656 | | E(DIHE)=2249.083 E(IMPR)=87.138 E(VDW )=1417.866 E(ELEC)=-21521.293 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=23.327 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-16944.478 grad(E)=1.554 E(BOND)=547.374 E(ANGL)=245.408 | | E(DIHE)=2249.019 E(IMPR)=87.650 E(VDW )=1420.117 E(ELEC)=-21524.319 | | E(HARM)=0.000 E(CDIH)=6.981 E(NCS )=0.000 E(NOE )=23.292 | | E(COUP)=0.000 E(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 =-16944.761 grad(E)=1.005 E(BOND)=547.379 E(ANGL)=245.425 | | E(DIHE)=2249.037 E(IMPR)=87.086 E(VDW )=1419.365 E(ELEC)=-21523.328 | | E(HARM)=0.000 E(CDIH)=6.972 E(NCS )=0.000 E(NOE )=23.302 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16946.186 grad(E)=0.667 E(BOND)=547.001 E(ANGL)=245.008 | | E(DIHE)=2249.146 E(IMPR)=86.748 E(VDW )=1420.861 E(ELEC)=-21525.208 | | E(HARM)=0.000 E(CDIH)=6.986 E(NCS )=0.000 E(NOE )=23.273 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-16946.248 grad(E)=0.798 E(BOND)=546.977 E(ANGL)=244.950 | | E(DIHE)=2249.176 E(IMPR)=86.827 E(VDW )=1421.253 E(ELEC)=-21525.688 | | E(HARM)=0.000 E(CDIH)=6.992 E(NCS )=0.000 E(NOE )=23.266 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16947.511 grad(E)=0.641 E(BOND)=546.612 E(ANGL)=244.656 | | E(DIHE)=2249.215 E(IMPR)=86.785 E(VDW )=1422.471 E(ELEC)=-21527.430 | | E(HARM)=0.000 E(CDIH)=6.939 E(NCS )=0.000 E(NOE )=23.241 | | E(COUP)=0.000 E(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 =-16947.690 grad(E)=0.889 E(BOND)=546.550 E(ANGL)=244.589 | | E(DIHE)=2249.243 E(IMPR)=87.012 E(VDW )=1423.148 E(ELEC)=-21528.375 | | E(HARM)=0.000 E(CDIH)=6.914 E(NCS )=0.000 E(NOE )=23.229 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-16948.189 grad(E)=1.436 E(BOND)=546.376 E(ANGL)=244.549 | | E(DIHE)=2249.266 E(IMPR)=87.624 E(VDW )=1425.276 E(ELEC)=-21531.332 | | E(HARM)=0.000 E(CDIH)=6.868 E(NCS )=0.000 E(NOE )=23.184 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-16948.562 grad(E)=0.794 E(BOND)=546.362 E(ANGL)=244.507 | | E(DIHE)=2249.255 E(IMPR)=86.969 E(VDW )=1424.424 E(ELEC)=-21530.164 | | E(HARM)=0.000 E(CDIH)=6.885 E(NCS )=0.000 E(NOE )=23.201 | | E(COUP)=0.000 E(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 =-16949.547 grad(E)=0.548 E(BOND)=546.100 E(ANGL)=244.364 | | E(DIHE)=2249.209 E(IMPR)=86.836 E(VDW )=1425.523 E(ELEC)=-21531.651 | | E(HARM)=0.000 E(CDIH)=6.902 E(NCS )=0.000 E(NOE )=23.172 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-16949.752 grad(E)=0.749 E(BOND)=546.048 E(ANGL)=244.343 | | E(DIHE)=2249.182 E(IMPR)=86.995 E(VDW )=1426.315 E(ELEC)=-21532.705 | | E(HARM)=0.000 E(CDIH)=6.918 E(NCS )=0.000 E(NOE )=23.152 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-16950.901 grad(E)=0.760 E(BOND)=545.780 E(ANGL)=244.025 | | E(DIHE)=2249.072 E(IMPR)=87.007 E(VDW )=1428.037 E(ELEC)=-21534.899 | | E(HARM)=0.000 E(CDIH)=6.960 E(NCS )=0.000 E(NOE )=23.116 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-16950.909 grad(E)=0.827 E(BOND)=545.777 E(ANGL)=244.011 | | E(DIHE)=2249.062 E(IMPR)=87.066 E(VDW )=1428.200 E(ELEC)=-21535.102 | | E(HARM)=0.000 E(CDIH)=6.965 E(NCS )=0.000 E(NOE )=23.112 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16952.010 grad(E)=0.823 E(BOND)=545.903 E(ANGL)=243.635 | | E(DIHE)=2249.188 E(IMPR)=87.179 E(VDW )=1429.990 E(ELEC)=-21537.912 | | E(HARM)=0.000 E(CDIH)=6.920 E(NCS )=0.000 E(NOE )=23.087 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-16952.013 grad(E)=0.784 E(BOND)=545.885 E(ANGL)=243.645 | | E(DIHE)=2249.182 E(IMPR)=87.142 E(VDW )=1429.906 E(ELEC)=-21537.782 | | E(HARM)=0.000 E(CDIH)=6.921 E(NCS )=0.000 E(NOE )=23.088 | | E(COUP)=0.000 E(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 =-16953.170 grad(E)=0.640 E(BOND)=546.289 E(ANGL)=243.297 | | E(DIHE)=2249.294 E(IMPR)=87.135 E(VDW )=1431.403 E(ELEC)=-21540.554 | | E(HARM)=0.000 E(CDIH)=6.873 E(NCS )=0.000 E(NOE )=23.093 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-16953.201 grad(E)=0.749 E(BOND)=546.415 E(ANGL)=243.264 | | E(DIHE)=2249.318 E(IMPR)=87.235 E(VDW )=1431.698 E(ELEC)=-21541.090 | | E(HARM)=0.000 E(CDIH)=6.865 E(NCS )=0.000 E(NOE )=23.095 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-16954.007 grad(E)=1.014 E(BOND)=547.313 E(ANGL)=243.249 | | E(DIHE)=2249.312 E(IMPR)=87.378 E(VDW )=1433.421 E(ELEC)=-21544.669 | | E(HARM)=0.000 E(CDIH)=6.865 E(NCS )=0.000 E(NOE )=23.124 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-16954.062 grad(E)=0.796 E(BOND)=547.093 E(ANGL)=243.224 | | E(DIHE)=2249.312 E(IMPR)=87.207 E(VDW )=1433.069 E(ELEC)=-21543.950 | | E(HARM)=0.000 E(CDIH)=6.864 E(NCS )=0.000 E(NOE )=23.118 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16955.101 grad(E)=0.568 E(BOND)=547.768 E(ANGL)=243.269 | | E(DIHE)=2249.161 E(IMPR)=86.929 E(VDW )=1434.451 E(ELEC)=-21546.765 | | E(HARM)=0.000 E(CDIH)=6.924 E(NCS )=0.000 E(NOE )=23.161 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-16955.147 grad(E)=0.686 E(BOND)=548.006 E(ANGL)=243.317 | | E(DIHE)=2249.123 E(IMPR)=86.972 E(VDW )=1434.817 E(ELEC)=-21547.497 | | E(HARM)=0.000 E(CDIH)=6.942 E(NCS )=0.000 E(NOE )=23.172 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16955.995 grad(E)=0.838 E(BOND)=548.276 E(ANGL)=243.118 | | E(DIHE)=2249.072 E(IMPR)=87.141 E(VDW )=1436.110 E(ELEC)=-21549.892 | | E(HARM)=0.000 E(CDIH)=6.959 E(NCS )=0.000 E(NOE )=23.222 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-16955.998 grad(E)=0.885 E(BOND)=548.300 E(ANGL)=243.112 | | E(DIHE)=2249.069 E(IMPR)=87.180 E(VDW )=1436.185 E(ELEC)=-21550.030 | | E(HARM)=0.000 E(CDIH)=6.961 E(NCS )=0.000 E(NOE )=23.225 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16956.992 grad(E)=0.587 E(BOND)=548.523 E(ANGL)=242.979 | | E(DIHE)=2249.121 E(IMPR)=87.060 E(VDW )=1437.578 E(ELEC)=-21552.471 | | E(HARM)=0.000 E(CDIH)=6.943 E(NCS )=0.000 E(NOE )=23.275 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-16957.021 grad(E)=0.683 E(BOND)=548.610 E(ANGL)=242.980 | | E(DIHE)=2249.133 E(IMPR)=87.131 E(VDW )=1437.866 E(ELEC)=-21552.965 | | E(HARM)=0.000 E(CDIH)=6.940 E(NCS )=0.000 E(NOE )=23.286 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-16957.943 grad(E)=0.488 E(BOND)=548.480 E(ANGL)=242.917 | | E(DIHE)=2249.187 E(IMPR)=87.038 E(VDW )=1438.918 E(ELEC)=-21554.682 | | E(HARM)=0.000 E(CDIH)=6.892 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-16958.273 grad(E)=0.697 E(BOND)=548.549 E(ANGL)=242.982 | | E(DIHE)=2249.250 E(IMPR)=87.200 E(VDW )=1440.048 E(ELEC)=-21556.487 | | E(HARM)=0.000 E(CDIH)=6.851 E(NCS )=0.000 E(NOE )=23.334 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0004 ----------------------- | Etotal =-16958.977 grad(E)=1.093 E(BOND)=548.468 E(ANGL)=243.085 | | E(DIHE)=2249.325 E(IMPR)=87.573 E(VDW )=1442.420 E(ELEC)=-21560.052 | | E(HARM)=0.000 E(CDIH)=6.824 E(NCS )=0.000 E(NOE )=23.381 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-16959.144 grad(E)=0.730 E(BOND)=548.413 E(ANGL)=243.001 | | E(DIHE)=2249.299 E(IMPR)=87.226 E(VDW )=1441.689 E(ELEC)=-21558.969 | | E(HARM)=0.000 E(CDIH)=6.831 E(NCS )=0.000 E(NOE )=23.366 | | E(COUP)=0.000 E(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 =-16959.811 grad(E)=0.863 E(BOND)=548.064 E(ANGL)=242.874 | | E(DIHE)=2249.322 E(IMPR)=87.399 E(VDW )=1443.441 E(ELEC)=-21561.178 | | E(HARM)=0.000 E(CDIH)=6.863 E(NCS )=0.000 E(NOE )=23.404 | | E(COUP)=0.000 E(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 =-16959.850 grad(E)=0.685 E(BOND)=548.097 E(ANGL)=242.878 | | E(DIHE)=2249.317 E(IMPR)=87.259 E(VDW )=1443.106 E(ELEC)=-21560.761 | | E(HARM)=0.000 E(CDIH)=6.856 E(NCS )=0.000 E(NOE )=23.397 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16960.611 grad(E)=0.525 E(BOND)=547.702 E(ANGL)=242.655 | | E(DIHE)=2249.335 E(IMPR)=87.192 E(VDW )=1444.384 E(ELEC)=-21562.168 | | E(HARM)=0.000 E(CDIH)=6.869 E(NCS )=0.000 E(NOE )=23.419 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-16960.652 grad(E)=0.647 E(BOND)=547.631 E(ANGL)=242.620 | | E(DIHE)=2249.342 E(IMPR)=87.272 E(VDW )=1444.761 E(ELEC)=-21562.578 | | E(HARM)=0.000 E(CDIH)=6.875 E(NCS )=0.000 E(NOE )=23.426 | | E(COUP)=0.000 E(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 =-16961.329 grad(E)=0.752 E(BOND)=547.239 E(ANGL)=242.444 | | E(DIHE)=2249.371 E(IMPR)=87.279 E(VDW )=1446.230 E(ELEC)=-21564.150 | | E(HARM)=0.000 E(CDIH)=6.827 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-16961.331 grad(E)=0.712 E(BOND)=547.253 E(ANGL)=242.449 | | E(DIHE)=2249.369 E(IMPR)=87.254 E(VDW )=1446.153 E(ELEC)=-21564.068 | | E(HARM)=0.000 E(CDIH)=6.829 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-16962.180 grad(E)=0.531 E(BOND)=547.146 E(ANGL)=242.380 | | E(DIHE)=2249.336 E(IMPR)=87.090 E(VDW )=1447.520 E(ELEC)=-21565.832 | | E(HARM)=0.000 E(CDIH)=6.771 E(NCS )=0.000 E(NOE )=23.409 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-16962.236 grad(E)=0.666 E(BOND)=547.174 E(ANGL)=242.395 | | E(DIHE)=2249.327 E(IMPR)=87.148 E(VDW )=1447.980 E(ELEC)=-21566.417 | | E(HARM)=0.000 E(CDIH)=6.755 E(NCS )=0.000 E(NOE )=23.403 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-16962.920 grad(E)=0.830 E(BOND)=547.461 E(ANGL)=242.345 | | E(DIHE)=2249.284 E(IMPR)=87.334 E(VDW )=1449.605 E(ELEC)=-21569.049 | | E(HARM)=0.000 E(CDIH)=6.736 E(NCS )=0.000 E(NOE )=23.364 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-16962.933 grad(E)=0.726 E(BOND)=547.409 E(ANGL)=242.340 | | E(DIHE)=2249.289 E(IMPR)=87.249 E(VDW )=1449.408 E(ELEC)=-21568.734 | | E(HARM)=0.000 E(CDIH)=6.738 E(NCS )=0.000 E(NOE )=23.369 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16963.800 grad(E)=0.487 E(BOND)=547.829 E(ANGL)=242.372 | | E(DIHE)=2249.243 E(IMPR)=87.102 E(VDW )=1450.854 E(ELEC)=-21571.292 | | E(HARM)=0.000 E(CDIH)=6.762 E(NCS )=0.000 E(NOE )=23.332 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-16963.854 grad(E)=0.599 E(BOND)=548.027 E(ANGL)=242.424 | | E(DIHE)=2249.230 E(IMPR)=87.158 E(VDW )=1451.322 E(ELEC)=-21572.110 | | E(HARM)=0.000 E(CDIH)=6.773 E(NCS )=0.000 E(NOE )=23.320 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-16964.700 grad(E)=0.477 E(BOND)=548.131 E(ANGL)=242.307 | | E(DIHE)=2249.164 E(IMPR)=87.095 E(VDW )=1452.581 E(ELEC)=-21574.036 | | E(HARM)=0.000 E(CDIH)=6.764 E(NCS )=0.000 E(NOE )=23.295 | | E(COUP)=0.000 E(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 =-16964.819 grad(E)=0.660 E(BOND)=548.300 E(ANGL)=242.315 | | E(DIHE)=2249.132 E(IMPR)=87.188 E(VDW )=1453.270 E(ELEC)=-21575.074 | | E(HARM)=0.000 E(CDIH)=6.769 E(NCS )=0.000 E(NOE )=23.282 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-16965.065 grad(E)=1.313 E(BOND)=548.851 E(ANGL)=242.045 | | E(DIHE)=2249.155 E(IMPR)=87.750 E(VDW )=1455.200 E(ELEC)=-21577.977 | | E(HARM)=0.000 E(CDIH)=6.673 E(NCS )=0.000 E(NOE )=23.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-16965.372 grad(E)=0.697 E(BOND)=548.551 E(ANGL)=242.119 | | E(DIHE)=2249.143 E(IMPR)=87.216 E(VDW )=1454.369 E(ELEC)=-21576.740 | | E(HARM)=0.000 E(CDIH)=6.712 E(NCS )=0.000 E(NOE )=23.257 | | E(COUP)=0.000 E(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 =-16966.072 grad(E)=0.466 E(BOND)=548.904 E(ANGL)=241.829 | | E(DIHE)=2249.138 E(IMPR)=87.204 E(VDW )=1455.436 E(ELEC)=-21578.467 | | E(HARM)=0.000 E(CDIH)=6.649 E(NCS )=0.000 E(NOE )=23.234 | | E(COUP)=0.000 E(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 =-16966.126 grad(E)=0.583 E(BOND)=549.087 E(ANGL)=241.755 | | E(DIHE)=2249.138 E(IMPR)=87.302 E(VDW )=1455.828 E(ELEC)=-21579.094 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=23.226 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16966.841 grad(E)=0.480 E(BOND)=549.450 E(ANGL)=241.625 | | E(DIHE)=2249.037 E(IMPR)=87.195 E(VDW )=1456.855 E(ELEC)=-21580.879 | | E(HARM)=0.000 E(CDIH)=6.653 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= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-16966.945 grad(E)=0.672 E(BOND)=549.732 E(ANGL)=241.604 | | E(DIHE)=2248.984 E(IMPR)=87.280 E(VDW )=1457.429 E(ELEC)=-21581.864 | | E(HARM)=0.000 E(CDIH)=6.666 E(NCS )=0.000 E(NOE )=23.223 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-16967.534 grad(E)=0.866 E(BOND)=550.121 E(ANGL)=241.902 | | E(DIHE)=2248.977 E(IMPR)=87.156 E(VDW )=1459.070 E(ELEC)=-21584.686 | | E(HARM)=0.000 E(CDIH)=6.681 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-16967.584 grad(E)=0.661 E(BOND)=550.003 E(ANGL)=241.813 | | E(DIHE)=2248.978 E(IMPR)=87.069 E(VDW )=1458.708 E(ELEC)=-21584.071 | | E(HARM)=0.000 E(CDIH)=6.676 E(NCS )=0.000 E(NOE )=23.241 | | E(COUP)=0.000 E(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 =-16968.373 grad(E)=0.460 E(BOND)=549.724 E(ANGL)=242.029 | | E(DIHE)=2248.994 E(IMPR)=86.921 E(VDW )=1459.938 E(ELEC)=-21585.904 | | E(HARM)=0.000 E(CDIH)=6.656 E(NCS )=0.000 E(NOE )=23.270 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-16968.434 grad(E)=0.579 E(BOND)=549.690 E(ANGL)=242.151 | | E(DIHE)=2249.002 E(IMPR)=86.970 E(VDW )=1460.394 E(ELEC)=-21586.574 | | E(HARM)=0.000 E(CDIH)=6.651 E(NCS )=0.000 E(NOE )=23.281 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-16969.085 grad(E)=0.627 E(BOND)=549.134 E(ANGL)=242.277 | | E(DIHE)=2248.944 E(IMPR)=87.109 E(VDW )=1461.679 E(ELEC)=-21588.109 | | E(HARM)=0.000 E(CDIH)=6.593 E(NCS )=0.000 E(NOE )=23.287 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-16969.085 grad(E)=0.627 E(BOND)=549.134 E(ANGL)=242.277 | | E(DIHE)=2248.945 E(IMPR)=87.109 E(VDW )=1461.678 E(ELEC)=-21588.108 | | E(HARM)=0.000 E(CDIH)=6.593 E(NCS )=0.000 E(NOE )=23.287 | | E(COUP)=0.000 E(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 =-16969.674 grad(E)=0.637 E(BOND)=548.635 E(ANGL)=242.286 | | E(DIHE)=2248.956 E(IMPR)=86.987 E(VDW )=1462.956 E(ELEC)=-21589.403 | | E(HARM)=0.000 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=23.286 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-16969.680 grad(E)=0.579 E(BOND)=548.666 E(ANGL)=242.277 | | E(DIHE)=2248.955 E(IMPR)=86.964 E(VDW )=1462.844 E(ELEC)=-21589.292 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=23.286 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-16970.296 grad(E)=0.544 E(BOND)=548.436 E(ANGL)=242.317 | | E(DIHE)=2249.013 E(IMPR)=86.790 E(VDW )=1463.810 E(ELEC)=-21590.618 | | E(HARM)=0.000 E(CDIH)=6.661 E(NCS )=0.000 E(NOE )=23.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-16970.327 grad(E)=0.676 E(BOND)=548.406 E(ANGL)=242.352 | | E(DIHE)=2249.029 E(IMPR)=86.816 E(VDW )=1464.082 E(ELEC)=-21590.986 | | E(HARM)=0.000 E(CDIH)=6.676 E(NCS )=0.000 E(NOE )=23.297 | | E(COUP)=0.000 E(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 =-16970.851 grad(E)=0.717 E(BOND)=548.378 E(ANGL)=242.522 | | E(DIHE)=2249.042 E(IMPR)=86.757 E(VDW )=1465.327 E(ELEC)=-21592.894 | | E(HARM)=0.000 E(CDIH)=6.689 E(NCS )=0.000 E(NOE )=23.328 | | E(COUP)=0.000 E(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 =-16970.871 grad(E)=0.592 E(BOND)=548.365 E(ANGL)=242.483 | | E(DIHE)=2249.039 E(IMPR)=86.696 E(VDW )=1465.126 E(ELEC)=-21592.589 | | E(HARM)=0.000 E(CDIH)=6.686 E(NCS )=0.000 E(NOE )=23.322 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-16971.487 grad(E)=0.403 E(BOND)=548.350 E(ANGL)=242.411 | | E(DIHE)=2248.974 E(IMPR)=86.654 E(VDW )=1465.931 E(ELEC)=-21593.785 | | E(HARM)=0.000 E(CDIH)=6.625 E(NCS )=0.000 E(NOE )=23.353 | | 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= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-16971.669 grad(E)=0.550 E(BOND)=548.461 E(ANGL)=242.426 | | E(DIHE)=2248.917 E(IMPR)=86.764 E(VDW )=1466.676 E(ELEC)=-21594.873 | | E(HARM)=0.000 E(CDIH)=6.579 E(NCS )=0.000 E(NOE )=23.382 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-16972.252 grad(E)=0.736 E(BOND)=548.726 E(ANGL)=241.944 | | E(DIHE)=2248.891 E(IMPR)=86.828 E(VDW )=1467.918 E(ELEC)=-21596.633 | | E(HARM)=0.000 E(CDIH)=6.645 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-16972.267 grad(E)=0.633 E(BOND)=548.669 E(ANGL)=241.996 | | E(DIHE)=2248.894 E(IMPR)=86.764 E(VDW )=1467.749 E(ELEC)=-21596.397 | | E(HARM)=0.000 E(CDIH)=6.636 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16972.767 grad(E)=0.655 E(BOND)=549.049 E(ANGL)=241.516 | | E(DIHE)=2248.897 E(IMPR)=86.806 E(VDW )=1468.815 E(ELEC)=-21598.036 | | E(HARM)=0.000 E(CDIH)=6.722 E(NCS )=0.000 E(NOE )=23.466 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-16972.780 grad(E)=0.556 E(BOND)=548.978 E(ANGL)=241.572 | | E(DIHE)=2248.896 E(IMPR)=86.748 E(VDW )=1468.664 E(ELEC)=-21597.808 | | E(HARM)=0.000 E(CDIH)=6.709 E(NCS )=0.000 E(NOE )=23.460 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-16973.314 grad(E)=0.395 E(BOND)=549.249 E(ANGL)=241.454 | | E(DIHE)=2248.860 E(IMPR)=86.742 E(VDW )=1469.347 E(ELEC)=-21599.148 | | E(HARM)=0.000 E(CDIH)=6.688 E(NCS )=0.000 E(NOE )=23.494 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-16973.385 grad(E)=0.526 E(BOND)=549.445 E(ANGL)=241.427 | | E(DIHE)=2248.843 E(IMPR)=86.849 E(VDW )=1469.708 E(ELEC)=-21599.849 | | E(HARM)=0.000 E(CDIH)=6.678 E(NCS )=0.000 E(NOE )=23.513 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-16973.867 grad(E)=0.684 E(BOND)=549.881 E(ANGL)=241.675 | | E(DIHE)=2248.800 E(IMPR)=86.910 E(VDW )=1470.528 E(ELEC)=-21601.757 | | E(HARM)=0.000 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=23.563 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-16973.873 grad(E)=0.612 E(BOND)=549.824 E(ANGL)=241.642 | | E(DIHE)=2248.804 E(IMPR)=86.871 E(VDW )=1470.444 E(ELEC)=-21601.564 | | E(HARM)=0.000 E(CDIH)=6.548 E(NCS )=0.000 E(NOE )=23.558 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-16974.360 grad(E)=0.521 E(BOND)=550.259 E(ANGL)=241.806 | | E(DIHE)=2248.732 E(IMPR)=86.808 E(VDW )=1471.098 E(ELEC)=-21603.122 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=23.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-16974.360 grad(E)=0.522 E(BOND)=550.259 E(ANGL)=241.806 | | E(DIHE)=2248.732 E(IMPR)=86.808 E(VDW )=1471.099 E(ELEC)=-21603.123 | | E(HARM)=0.000 E(CDIH)=6.466 E(NCS )=0.000 E(NOE )=23.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-16974.843 grad(E)=0.408 E(BOND)=550.392 E(ANGL)=241.593 | | E(DIHE)=2248.692 E(IMPR)=86.664 E(VDW )=1471.569 E(ELEC)=-21603.869 | | E(HARM)=0.000 E(CDIH)=6.514 E(NCS )=0.000 E(NOE )=23.601 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-16974.915 grad(E)=0.565 E(BOND)=550.523 E(ANGL)=241.509 | | E(DIHE)=2248.671 E(IMPR)=86.680 E(VDW )=1471.838 E(ELEC)=-21604.287 | | E(HARM)=0.000 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=23.606 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-16975.354 grad(E)=0.610 E(BOND)=550.600 E(ANGL)=241.204 | | E(DIHE)=2248.710 E(IMPR)=86.476 E(VDW )=1472.624 E(ELEC)=-21605.189 | | E(HARM)=0.000 E(CDIH)=6.610 E(NCS )=0.000 E(NOE )=23.611 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-16975.373 grad(E)=0.496 E(BOND)=550.569 E(ANGL)=241.245 | | E(DIHE)=2248.703 E(IMPR)=86.450 E(VDW )=1472.488 E(ELEC)=-21605.035 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=23.610 | | E(COUP)=0.000 E(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 =-16975.901 grad(E)=0.345 E(BOND)=550.304 E(ANGL)=241.226 | | E(DIHE)=2248.645 E(IMPR)=86.383 E(VDW )=1472.962 E(ELEC)=-21605.572 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=23.611 | | 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= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-16976.066 grad(E)=0.479 E(BOND)=550.179 E(ANGL)=241.298 | | E(DIHE)=2248.593 E(IMPR)=86.415 E(VDW )=1473.423 E(ELEC)=-21606.080 | | E(HARM)=0.000 E(CDIH)=6.494 E(NCS )=0.000 E(NOE )=23.613 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-16976.390 grad(E)=0.939 E(BOND)=549.964 E(ANGL)=241.841 | | E(DIHE)=2248.527 E(IMPR)=86.637 E(VDW )=1474.058 E(ELEC)=-21607.495 | | E(HARM)=0.000 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=23.583 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-16976.497 grad(E)=0.606 E(BOND)=549.990 E(ANGL)=241.633 | | E(DIHE)=2248.548 E(IMPR)=86.430 E(VDW )=1473.843 E(ELEC)=-21607.026 | | E(HARM)=0.000 E(CDIH)=6.494 E(NCS )=0.000 E(NOE )=23.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16976.951 grad(E)=0.436 E(BOND)=549.859 E(ANGL)=241.911 | | E(DIHE)=2248.519 E(IMPR)=86.406 E(VDW )=1474.185 E(ELEC)=-21607.919 | | E(HARM)=0.000 E(CDIH)=6.533 E(NCS )=0.000 E(NOE )=23.555 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-16976.952 grad(E)=0.460 E(BOND)=549.858 E(ANGL)=241.932 | | E(DIHE)=2248.517 E(IMPR)=86.418 E(VDW )=1474.205 E(ELEC)=-21607.971 | | E(HARM)=0.000 E(CDIH)=6.536 E(NCS )=0.000 E(NOE )=23.553 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-16977.330 grad(E)=0.372 E(BOND)=549.641 E(ANGL)=241.838 | | E(DIHE)=2248.508 E(IMPR)=86.519 E(VDW )=1474.434 E(ELEC)=-21608.301 | | E(HARM)=0.000 E(CDIH)=6.519 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-16977.424 grad(E)=0.560 E(BOND)=549.519 E(ANGL)=241.798 | | E(DIHE)=2248.502 E(IMPR)=86.712 E(VDW )=1474.623 E(ELEC)=-21608.565 | | E(HARM)=0.000 E(CDIH)=6.507 E(NCS )=0.000 E(NOE )=23.479 | | E(COUP)=0.000 E(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 =-16977.759 grad(E)=0.634 E(BOND)=549.350 E(ANGL)=241.714 | | E(DIHE)=2248.504 E(IMPR)=86.922 E(VDW )=1475.105 E(ELEC)=-21609.190 | | E(HARM)=0.000 E(CDIH)=6.438 E(NCS )=0.000 E(NOE )=23.398 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-16977.790 grad(E)=0.475 E(BOND)=549.368 E(ANGL)=241.721 | | E(DIHE)=2248.503 E(IMPR)=86.805 E(VDW )=1474.994 E(ELEC)=-21609.050 | | E(HARM)=0.000 E(CDIH)=6.453 E(NCS )=0.000 E(NOE )=23.416 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16978.180 grad(E)=0.340 E(BOND)=549.355 E(ANGL)=241.684 | | E(DIHE)=2248.494 E(IMPR)=86.821 E(VDW )=1475.264 E(ELEC)=-21609.598 | | E(HARM)=0.000 E(CDIH)=6.427 E(NCS )=0.000 E(NOE )=23.374 | | 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= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-16978.296 grad(E)=0.486 E(BOND)=549.412 E(ANGL)=241.693 | | E(DIHE)=2248.487 E(IMPR)=86.952 E(VDW )=1475.516 E(ELEC)=-21610.098 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=23.336 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-16978.662 grad(E)=0.641 E(BOND)=549.867 E(ANGL)=241.884 | | E(DIHE)=2248.504 E(IMPR)=87.154 E(VDW )=1475.965 E(ELEC)=-21611.740 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=23.272 | | E(COUP)=0.000 E(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 =-16978.692 grad(E)=0.493 E(BOND)=549.746 E(ANGL)=241.828 | | E(DIHE)=2248.500 E(IMPR)=87.044 E(VDW )=1475.866 E(ELEC)=-21611.388 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=23.285 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-16979.119 grad(E)=0.433 E(BOND)=550.072 E(ANGL)=241.890 | | E(DIHE)=2248.590 E(IMPR)=87.008 E(VDW )=1476.229 E(ELEC)=-21612.624 | | E(HARM)=0.000 E(CDIH)=6.464 E(NCS )=0.000 E(NOE )=23.252 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-16979.122 grad(E)=0.467 E(BOND)=550.107 E(ANGL)=241.900 | | E(DIHE)=2248.598 E(IMPR)=87.024 E(VDW )=1476.259 E(ELEC)=-21612.726 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=23.249 | | E(COUP)=0.000 E(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 =-16979.534 grad(E)=0.474 E(BOND)=550.255 E(ANGL)=241.878 | | E(DIHE)=2248.620 E(IMPR)=86.989 E(VDW )=1476.677 E(ELEC)=-21613.640 | | E(HARM)=0.000 E(CDIH)=6.453 E(NCS )=0.000 E(NOE )=23.234 | | E(COUP)=0.000 E(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 =-16979.536 grad(E)=0.509 E(BOND)=550.273 E(ANGL)=241.881 | | E(DIHE)=2248.622 E(IMPR)=87.003 E(VDW )=1476.709 E(ELEC)=-21613.709 | | E(HARM)=0.000 E(CDIH)=6.452 E(NCS )=0.000 E(NOE )=23.233 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-16979.858 grad(E)=0.572 E(BOND)=550.420 E(ANGL)=241.872 | | E(DIHE)=2248.622 E(IMPR)=87.036 E(VDW )=1477.154 E(ELEC)=-21614.623 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=23.235 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-16979.874 grad(E)=0.459 E(BOND)=550.379 E(ANGL)=241.865 | | E(DIHE)=2248.621 E(IMPR)=86.980 E(VDW )=1477.072 E(ELEC)=-21614.457 | | E(HARM)=0.000 E(CDIH)=6.430 E(NCS )=0.000 E(NOE )=23.235 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-16980.250 grad(E)=0.334 E(BOND)=550.404 E(ANGL)=241.841 | | E(DIHE)=2248.580 E(IMPR)=86.939 E(VDW )=1477.330 E(ELEC)=-21615.041 | | E(HARM)=0.000 E(CDIH)=6.442 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-16980.305 grad(E)=0.452 E(BOND)=550.463 E(ANGL)=241.858 | | E(DIHE)=2248.557 E(IMPR)=86.987 E(VDW )=1477.475 E(ELEC)=-21615.363 | | E(HARM)=0.000 E(CDIH)=6.451 E(NCS )=0.000 E(NOE )=23.267 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-16980.525 grad(E)=0.768 E(BOND)=550.403 E(ANGL)=241.923 | | E(DIHE)=2248.507 E(IMPR)=87.178 E(VDW )=1477.855 E(ELEC)=-21616.197 | | E(HARM)=0.000 E(CDIH)=6.477 E(NCS )=0.000 E(NOE )=23.329 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-16980.589 grad(E)=0.501 E(BOND)=550.402 E(ANGL)=241.887 | | E(DIHE)=2248.522 E(IMPR)=87.022 E(VDW )=1477.731 E(ELEC)=-21615.930 | | E(HARM)=0.000 E(CDIH)=6.468 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-16980.961 grad(E)=0.325 E(BOND)=550.255 E(ANGL)=241.905 | | E(DIHE)=2248.538 E(IMPR)=87.026 E(VDW )=1477.992 E(ELEC)=-21616.486 | | E(HARM)=0.000 E(CDIH)=6.451 E(NCS )=0.000 E(NOE )=23.359 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-16981.002 grad(E)=0.412 E(BOND)=550.224 E(ANGL)=241.936 | | E(DIHE)=2248.545 E(IMPR)=87.091 E(VDW )=1478.113 E(ELEC)=-21616.738 | | E(HARM)=0.000 E(CDIH)=6.445 E(NCS )=0.000 E(NOE )=23.382 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16981.384 grad(E)=0.309 E(BOND)=549.852 E(ANGL)=241.820 | | E(DIHE)=2248.589 E(IMPR)=87.114 E(VDW )=1478.371 E(ELEC)=-21616.960 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=23.427 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-16981.439 grad(E)=0.422 E(BOND)=549.693 E(ANGL)=241.784 | | E(DIHE)=2248.615 E(IMPR)=87.199 E(VDW )=1478.515 E(ELEC)=-21617.080 | | E(HARM)=0.000 E(CDIH)=6.382 E(NCS )=0.000 E(NOE )=23.452 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-16981.724 grad(E)=0.662 E(BOND)=549.325 E(ANGL)=241.650 | | E(DIHE)=2248.632 E(IMPR)=87.358 E(VDW )=1478.881 E(ELEC)=-21617.461 | | E(HARM)=0.000 E(CDIH)=6.384 E(NCS )=0.000 E(NOE )=23.508 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-16981.763 grad(E)=0.479 E(BOND)=549.395 E(ANGL)=241.668 | | E(DIHE)=2248.627 E(IMPR)=87.250 E(VDW )=1478.785 E(ELEC)=-21617.364 | | E(HARM)=0.000 E(CDIH)=6.383 E(NCS )=0.000 E(NOE )=23.494 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-16982.017 grad(E)=0.513 E(BOND)=549.320 E(ANGL)=241.626 | | E(DIHE)=2248.614 E(IMPR)=87.283 E(VDW )=1479.024 E(ELEC)=-21617.811 | | E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=23.529 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-16982.030 grad(E)=0.413 E(BOND)=549.323 E(ANGL)=241.627 | | E(DIHE)=2248.616 E(IMPR)=87.238 E(VDW )=1478.981 E(ELEC)=-21617.732 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=23.522 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16982.316 grad(E)=0.297 E(BOND)=549.363 E(ANGL)=241.628 | | E(DIHE)=2248.621 E(IMPR)=87.140 E(VDW )=1479.114 E(ELEC)=-21618.119 | | E(HARM)=0.000 E(CDIH)=6.397 E(NCS )=0.000 E(NOE )=23.541 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-16982.386 grad(E)=0.421 E(BOND)=549.437 E(ANGL)=241.657 | | E(DIHE)=2248.626 E(IMPR)=87.142 E(VDW )=1479.222 E(ELEC)=-21618.425 | | E(HARM)=0.000 E(CDIH)=6.400 E(NCS )=0.000 E(NOE )=23.556 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-16982.657 grad(E)=0.549 E(BOND)=549.673 E(ANGL)=241.705 | | E(DIHE)=2248.632 E(IMPR)=87.213 E(VDW )=1479.423 E(ELEC)=-21619.247 | | E(HARM)=0.000 E(CDIH)=6.366 E(NCS )=0.000 E(NOE )=23.578 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-16982.674 grad(E)=0.435 E(BOND)=549.614 E(ANGL)=241.687 | | E(DIHE)=2248.631 E(IMPR)=87.155 E(VDW )=1479.383 E(ELEC)=-21619.088 | | E(HARM)=0.000 E(CDIH)=6.372 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-16983.011 grad(E)=0.338 E(BOND)=549.747 E(ANGL)=241.615 | | E(DIHE)=2248.619 E(IMPR)=87.111 E(VDW )=1479.528 E(ELEC)=-21619.579 | | E(HARM)=0.000 E(CDIH)=6.367 E(NCS )=0.000 E(NOE )=23.581 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-16983.021 grad(E)=0.398 E(BOND)=549.791 E(ANGL)=241.611 | | E(DIHE)=2248.617 E(IMPR)=87.133 E(VDW )=1479.560 E(ELEC)=-21619.681 | | E(HARM)=0.000 E(CDIH)=6.367 E(NCS )=0.000 E(NOE )=23.582 | | 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 635661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-16983.311 grad(E)=0.478 E(BOND)=549.912 E(ANGL)=241.590 | | E(DIHE)=2248.601 E(IMPR)=87.088 E(VDW )=1479.656 E(ELEC)=-21620.136 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=23.572 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-16983.311 grad(E)=0.478 E(BOND)=549.912 E(ANGL)=241.590 | | E(DIHE)=2248.601 E(IMPR)=87.088 E(VDW )=1479.656 E(ELEC)=-21620.136 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=23.572 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-16983.642 grad(E)=0.332 E(BOND)=550.059 E(ANGL)=241.631 | | E(DIHE)=2248.526 E(IMPR)=87.055 E(VDW )=1479.723 E(ELEC)=-21620.639 | | E(HARM)=0.000 E(CDIH)=6.446 E(NCS )=0.000 E(NOE )=23.557 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-16983.649 grad(E)=0.379 E(BOND)=550.096 E(ANGL)=241.646 | | E(DIHE)=2248.513 E(IMPR)=87.076 E(VDW )=1479.735 E(ELEC)=-21620.723 | | E(HARM)=0.000 E(CDIH)=6.453 E(NCS )=0.000 E(NOE )=23.555 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-16983.953 grad(E)=0.295 E(BOND)=550.187 E(ANGL)=241.711 | | E(DIHE)=2248.487 E(IMPR)=87.065 E(VDW )=1479.768 E(ELEC)=-21621.148 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=23.544 | | 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= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-16984.023 grad(E)=0.432 E(BOND)=550.309 E(ANGL)=241.795 | | E(DIHE)=2248.468 E(IMPR)=87.124 E(VDW )=1479.797 E(ELEC)=-21621.469 | | E(HARM)=0.000 E(CDIH)=6.418 E(NCS )=0.000 E(NOE )=23.536 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-16984.092 grad(E)=0.824 E(BOND)=550.632 E(ANGL)=241.845 | | E(DIHE)=2248.485 E(IMPR)=87.342 E(VDW )=1479.812 E(ELEC)=-21622.100 | | E(HARM)=0.000 E(CDIH)=6.383 E(NCS )=0.000 E(NOE )=23.510 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-16984.229 grad(E)=0.410 E(BOND)=550.463 E(ANGL)=241.807 | | E(DIHE)=2248.477 E(IMPR)=87.118 E(VDW )=1479.804 E(ELEC)=-21621.817 | | E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=23.521 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16984.493 grad(E)=0.279 E(BOND)=550.528 E(ANGL)=241.663 | | E(DIHE)=2248.481 E(IMPR)=87.125 E(VDW )=1479.782 E(ELEC)=-21621.973 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=23.506 | | E(COUP)=0.000 E(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 =-16984.549 grad(E)=0.379 E(BOND)=550.614 E(ANGL)=241.584 | | E(DIHE)=2248.486 E(IMPR)=87.194 E(VDW )=1479.768 E(ELEC)=-21622.083 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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 | ------------------------------------------------------------------------------- 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 $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.459 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.249 E(NOE)= 3.097 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 1 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 1 of 1324 NOEs X-PLOR> evaluate ($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 11 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.612 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.162 E(NOE)= 1.315 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 3.986 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.196 E(NOE)= 1.919 ========== spectrum 1 restraint 78 ========== set-i-atoms 56 LYS HN set-j-atoms 56 LYS HB1 R= 3.539 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.119 E(NOE)= 0.713 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 3.970 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.140 E(NOE)= 0.980 ========== spectrum 1 restraint 94 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.571 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.151 E(NOE)= 1.146 ========== spectrum 1 restraint 109 ========== set-i-atoms 33 PRO HB1 set-j-atoms 34 ALA HN R= 3.475 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.115 E(NOE)= 0.666 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.459 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.249 E(NOE)= 3.097 ========== spectrum 1 restraint 210 ========== set-i-atoms 41 ASP HB1 set-j-atoms 91 THR HA R= 5.358 NOE= 0.00 (- 0.00/+ 5.25) Delta= -0.108 E(NOE)= 0.579 ========== spectrum 1 restraint 219 ========== set-i-atoms 48 ARG HD2 set-j-atoms 49 SER HN R= 5.645 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.145 E(NOE)= 1.049 ========== spectrum 1 restraint 237 ========== set-i-atoms 33 PRO HD2 set-j-atoms 56 LYS HE1 R= 6.714 NOE= 0.00 (- 0.00/+ 6.60) Delta= -0.114 E(NOE)= 0.653 ========== spectrum 1 restraint 537 ========== set-i-atoms 9 PHE HN set-j-atoms 86 TYR HN R= 4.822 NOE= 0.00 (- 0.00/+ 4.72) Delta= -0.102 E(NOE)= 0.517 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.364 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.134 E(NOE)= 0.894 ========== spectrum 1 restraint 696 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.090 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.140 E(NOE)= 0.987 ========== spectrum 1 restraint 732 ========== set-i-atoms 21 SER HA set-j-atoms 65 VAL HN R= 5.385 NOE= 0.00 (- 0.00/+ 5.25) Delta= -0.135 E(NOE)= 0.905 ========== spectrum 1 restraint 902 ========== set-i-atoms 28 PHE HA set-j-atoms 31 TYR HE1 31 TYR HE2 R= 6.012 NOE= 0.00 (- 0.00/+ 5.83) Delta= -0.182 E(NOE)= 1.651 ========== spectrum 1 restraint 1199 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 3.866 NOE= 0.00 (- 0.00/+ 3.75) Delta= -0.116 E(NOE)= 0.667 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 16 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 16 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 16.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.188389E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 ======================================== 33 PRO C 34 ALA N 34 ALA CA 34 ALA C Dihedral= -154.740 Energy= 0.010 C= 1.000 Equil= -123.000 Delta= 5.740 Range= 26.000 Exponent= 2 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 1 RMS deviation= 0.854 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.853667 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 8 N | 8 CA ) 1.406 1.458 -0.052 0.674 250.000 ( 33 C | 34 N ) 1.266 1.329 -0.063 1.006 250.000 ( 56 C | 57 N ) 1.261 1.329 -0.068 1.159 250.000 ( 64 CA | 64 C ) 1.577 1.525 0.052 0.685 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186697E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 23 CB | 23 CA | 23 C ) 115.393 110.109 5.283 2.126 250.000 ( 35 N | 35 CA | 35 C ) 106.551 111.908 -5.357 2.186 250.000 ( 35 C | 36 N | 36 HN ) 124.703 119.249 5.454 0.453 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.949 120.002 -5.053 0.389 50.000 ( 53 HH11| 53 NH1 | 53 HH12) 114.567 120.002 -5.435 0.450 50.000 ( 56 N | 56 CA | 56 C ) 102.582 111.140 -8.558 5.577 250.000 ( 56 CA | 56 CB | 56 HB2 ) 103.983 109.283 -5.300 0.428 50.000 ( 56 CD | 56 CE | 56 HE1 ) 116.092 108.724 7.369 0.827 50.000 ( 63 N | 63 CA | 63 C ) 105.098 111.140 -6.041 2.779 250.000 ( 63 CA | 63 CB | 63 HB1 ) 103.486 109.283 -5.797 0.512 50.000 ( 64 N | 64 CA | 64 CB ) 105.983 111.488 -5.505 2.308 250.000 ( 86 CA | 86 CB | 86 CG ) 120.161 113.875 6.286 3.010 250.000 ( 86 CB | 86 CA | 86 C ) 103.552 110.109 -6.557 3.275 250.000 ( 93 N | 93 CA | 93 C ) 106.046 111.140 -5.094 1.976 250.000 ( 98 N | 98 CA | 98 C ) 107.363 112.500 -5.137 2.010 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 15 RMS deviation= 1.108 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10757 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 15.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 173.533 180.000 6.467 1.274 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) -174.241 180.000 -5.759 1.010 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -174.001 180.000 -5.999 1.096 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) -173.064 180.000 -6.936 1.465 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 169.116 180.000 10.884 3.608 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 166.758 180.000 13.242 5.341 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -173.706 180.000 -6.294 1.207 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 174.318 180.000 5.682 0.983 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 173.702 180.000 6.298 1.208 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) -173.206 180.000 -6.794 1.406 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -174.318 180.000 -5.682 0.984 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 171.332 180.000 8.668 2.289 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -172.244 180.000 -7.756 1.833 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -170.820 180.000 -9.180 2.567 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 172.401 180.000 7.599 1.759 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -167.576 180.000 -12.424 4.702 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.252 180.000 -6.748 1.387 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.249 180.000 6.751 1.388 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -174.301 180.000 -5.699 0.989 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) -174.175 180.000 -5.825 1.034 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 173.167 180.000 6.833 1.422 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) 170.432 180.000 9.568 2.788 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -172.047 180.000 -7.953 1.927 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -173.078 180.000 -6.922 1.459 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -171.615 180.000 -8.385 2.142 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -173.416 180.000 -6.584 1.321 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 26 RMS deviation= 1.611 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.61131 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 26.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3081 atoms have been selected out of 4758 SELRPN: 3081 atoms have been selected out of 4758 SELRPN: 3081 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4758 SELRPN: 1677 atoms have been selected out of 4758 SELRPN: 1677 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9243 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17197.079 grad(E)=2.797 E(BOND)=550.614 E(ANGL)=112.585 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1479.768 E(ELEC)=-21622.083 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 2 ------ stepsize= 0.5203 ----------------------- | Etotal =9129.567 grad(E)=123.197 E(BOND)=10762.020 E(ANGL)=14773.685 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=2204.071 E(ELEC)=-20892.244 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 3 ------ stepsize= 0.0010 ----------------------- | Etotal =-17197.174 grad(E)=2.801 E(BOND)=549.685 E(ANGL)=112.304 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1479.672 E(ELEC)=-21620.870 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-17197.325 grad(E)=2.798 E(BOND)=549.457 E(ANGL)=112.481 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1479.553 E(ELEC)=-21620.851 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-17197.407 grad(E)=2.803 E(BOND)=549.197 E(ANGL)=112.793 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1479.388 E(ELEC)=-21620.822 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-17197.781 grad(E)=2.799 E(BOND)=548.934 E(ANGL)=112.830 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1479.098 E(ELEC)=-21620.677 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 7 ------ stepsize= 0.0010 ----------------------- | Etotal =-17197.986 grad(E)=2.803 E(BOND)=548.774 E(ANGL)=112.922 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1478.734 E(ELEC)=-21620.451 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 8 ------ stepsize= 0.0017 ----------------------- | Etotal =-17198.100 grad(E)=2.834 E(BOND)=549.429 E(ANGL)=111.460 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1478.404 E(ELEC)=-21619.429 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 9 ------ stepsize= -0.0007 ----------------------- | Etotal =-17198.293 grad(E)=2.805 E(BOND)=549.018 E(ANGL)=112.009 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1478.527 E(ELEC)=-21619.884 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-17198.234 grad(E)=2.820 E(BOND)=552.836 E(ANGL)=113.401 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1478.587 E(ELEC)=-21625.095 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-17198.433 grad(E)=2.797 E(BOND)=550.693 E(ANGL)=112.552 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1478.548 E(ELEC)=-21622.261 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 12 ------ stepsize= 0.0003 ----------------------- | Etotal =-17198.486 grad(E)=2.796 E(BOND)=550.725 E(ANGL)=112.588 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1478.534 E(ELEC)=-21622.369 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 13 ------ stepsize= 0.0029 ----------------------- | Etotal =-17198.847 grad(E)=2.799 E(BOND)=551.081 E(ANGL)=112.933 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1478.433 E(ELEC)=-21623.330 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 14 ------ stepsize= 0.0037 ----------------------- | Etotal =-17199.006 grad(E)=2.812 E(BOND)=551.688 E(ANGL)=113.412 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1478.362 E(ELEC)=-21624.504 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 15 ------ stepsize= 0.0008 ----------------------- | Etotal =-17199.109 grad(E)=2.838 E(BOND)=548.276 E(ANGL)=111.204 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1478.074 E(ELEC)=-21618.698 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 16 ------ stepsize= -0.0004 ----------------------- | Etotal =-17199.321 grad(E)=2.804 E(BOND)=549.745 E(ANGL)=112.048 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1478.176 E(ELEC)=-21621.325 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-17199.498 grad(E)=2.796 E(BOND)=550.229 E(ANGL)=112.519 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1478.075 E(ELEC)=-21622.357 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-17199.499 grad(E)=2.796 E(BOND)=550.286 E(ANGL)=112.568 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1478.066 E(ELEC)=-21622.455 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-17199.562 grad(E)=2.796 E(BOND)=550.307 E(ANGL)=112.659 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1477.920 E(ELEC)=-21622.484 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 20 ------ stepsize= 0.0040 ----------------------- | Etotal =-17199.811 grad(E)=2.808 E(BOND)=550.653 E(ANGL)=113.507 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1476.717 E(ELEC)=-21622.724 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-17200.014 grad(E)=2.813 E(BOND)=548.507 E(ANGL)=111.885 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1475.406 E(ELEC)=-21617.848 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-17200.042 grad(E)=2.804 E(BOND)=549.043 E(ANGL)=112.256 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1475.742 E(ELEC)=-21619.118 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-17200.308 grad(E)=2.799 E(BOND)=549.287 E(ANGL)=112.245 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1475.049 E(ELEC)=-21618.924 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 24 ------ stepsize= 0.0009 ----------------------- | Etotal =-17200.524 grad(E)=2.801 E(BOND)=549.991 E(ANGL)=112.283 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1473.690 E(ELEC)=-21618.523 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 25 ------ stepsize= 0.0013 ----------------------- | Etotal =-17200.313 grad(E)=2.828 E(BOND)=551.492 E(ANGL)=113.777 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1472.547 E(ELEC)=-21620.165 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-17200.642 grad(E)=2.797 E(BOND)=550.429 E(ANGL)=112.780 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1473.255 E(ELEC)=-21619.141 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-17200.710 grad(E)=2.797 E(BOND)=549.892 E(ANGL)=112.422 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1473.114 E(ELEC)=-21618.173 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-17200.730 grad(E)=2.802 E(BOND)=549.428 E(ANGL)=112.126 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1472.990 E(ELEC)=-21617.309 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17200.885 grad(E)=2.800 E(BOND)=549.501 E(ANGL)=112.239 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1472.788 E(ELEC)=-21617.449 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 0.0011 ----------------------- | Etotal =-17201.106 grad(E)=2.808 E(BOND)=549.906 E(ANGL)=112.689 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1472.157 E(ELEC)=-21617.895 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 31 ------ stepsize= 0.0007 ----------------------- | Etotal =-17201.577 grad(E)=2.797 E(BOND)=549.453 E(ANGL)=112.770 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1471.386 E(ELEC)=-21617.222 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-17201.608 grad(E)=2.797 E(BOND)=549.387 E(ANGL)=112.811 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1471.149 E(ELEC)=-21616.991 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 33 ------ stepsize= 0.0010 ----------------------- | Etotal =-17201.628 grad(E)=2.807 E(BOND)=548.842 E(ANGL)=111.919 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1470.911 E(ELEC)=-21615.336 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 34 ------ stepsize= -0.0004 ----------------------- | Etotal =-17201.654 grad(E)=2.798 E(BOND)=549.071 E(ANGL)=112.275 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1471.013 E(ELEC)=-21616.050 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17201.741 grad(E)=2.798 E(BOND)=549.559 E(ANGL)=112.257 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1470.846 E(ELEC)=-21616.440 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 36 ------ stepsize= 0.0026 ----------------------- | Etotal =-17202.070 grad(E)=2.803 E(BOND)=553.752 E(ANGL)=112.168 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1469.532 E(ELEC)=-21619.558 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 37 ------ stepsize= 0.0013 ----------------------- | Etotal =-17202.410 grad(E)=2.808 E(BOND)=552.449 E(ANGL)=112.542 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1467.850 E(ELEC)=-21617.287 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 38 ------ stepsize= -0.0002 ----------------------- | Etotal =-17202.422 grad(E)=2.804 E(BOND)=552.610 E(ANGL)=112.471 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1468.107 E(ELEC)=-21617.646 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 39 ------ stepsize= 0.0011 ----------------------- | Etotal =-17202.165 grad(E)=2.855 E(BOND)=547.528 E(ANGL)=112.445 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1466.618 E(ELEC)=-21610.791 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-17202.551 grad(E)=2.801 E(BOND)=550.678 E(ANGL)=112.320 | | E(DIHE)=2248.486 E(IMPR)=3.662 E(VDW )=1467.555 E(ELEC)=-21615.140 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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 | ------------------------------------------------------------------------------- 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 4758 X-PLOR> vector do (refx=x) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refy=y) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refz=z) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1876 atoms have been selected out of 4758 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4758 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4758 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4758 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4758 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4758 SELRPN: 0 atoms have been selected out of 4758 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14274 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12478 exclusions, 4287 interactions(1-4) and 8191 GB exclusions NBONDS: found 635774 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 =-19001.340 grad(E)=2.411 E(BOND)=550.678 E(ANGL)=112.320 | | E(DIHE)=449.697 E(IMPR)=3.662 E(VDW )=1467.555 E(ELEC)=-21615.140 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.495 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-19010.405 grad(E)=2.011 E(BOND)=546.497 E(ANGL)=113.336 | | E(DIHE)=449.834 E(IMPR)=3.774 E(VDW )=1465.890 E(ELEC)=-21618.455 | | E(HARM)=0.011 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=23.354 | | E(COUP)=0.000 E(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 =-19028.199 grad(E)=2.367 E(BOND)=541.581 E(ANGL)=123.110 | | E(DIHE)=450.501 E(IMPR)=4.421 E(VDW )=1459.038 E(ELEC)=-21632.885 | | E(HARM)=0.328 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=22.762 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-19052.130 grad(E)=2.084 E(BOND)=532.737 E(ANGL)=137.868 | | E(DIHE)=450.670 E(IMPR)=6.187 E(VDW )=1451.743 E(ELEC)=-21655.025 | | E(HARM)=1.415 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=19.606 | | E(COUP)=0.000 E(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 =-19052.294 grad(E)=1.906 E(BOND)=531.970 E(ANGL)=136.365 | | E(DIHE)=450.652 E(IMPR)=6.022 E(VDW )=1452.247 E(ELEC)=-21653.333 | | E(HARM)=1.299 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=19.831 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-19074.046 grad(E)=1.535 E(BOND)=529.276 E(ANGL)=141.204 | | E(DIHE)=451.065 E(IMPR)=8.033 E(VDW )=1442.610 E(ELEC)=-21668.547 | | E(HARM)=2.456 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=17.822 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-19078.431 grad(E)=2.236 E(BOND)=533.357 E(ANGL)=147.518 | | E(DIHE)=451.431 E(IMPR)=9.838 E(VDW )=1436.448 E(ELEC)=-21679.349 | | E(HARM)=3.652 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=16.532 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-19089.121 grad(E)=2.738 E(BOND)=539.823 E(ANGL)=159.757 | | E(DIHE)=452.119 E(IMPR)=15.569 E(VDW )=1422.493 E(ELEC)=-21704.232 | | E(HARM)=7.768 E(CDIH)=3.070 E(NCS )=0.000 E(NOE )=14.514 | | E(COUP)=0.000 E(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 =-19094.976 grad(E)=1.565 E(BOND)=530.614 E(ANGL)=153.446 | | E(DIHE)=451.827 E(IMPR)=13.203 E(VDW )=1427.294 E(ELEC)=-21694.979 | | E(HARM)=5.988 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=15.204 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-19106.702 grad(E)=1.181 E(BOND)=530.159 E(ANGL)=151.515 | | E(DIHE)=452.037 E(IMPR)=14.699 E(VDW )=1423.905 E(ELEC)=-21702.771 | | E(HARM)=7.087 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=14.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-19109.541 grad(E)=1.669 E(BOND)=533.685 E(ANGL)=151.578 | | E(DIHE)=452.221 E(IMPR)=15.995 E(VDW )=1421.432 E(ELEC)=-21708.915 | | E(HARM)=8.116 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=14.407 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19118.365 grad(E)=1.967 E(BOND)=537.845 E(ANGL)=152.750 | | E(DIHE)=452.914 E(IMPR)=19.159 E(VDW )=1417.622 E(ELEC)=-21725.290 | | E(HARM)=10.860 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=13.598 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-19119.975 grad(E)=1.343 E(BOND)=533.952 E(ANGL)=151.390 | | E(DIHE)=452.710 E(IMPR)=18.208 E(VDW )=1418.601 E(ELEC)=-21720.656 | | E(HARM)=9.995 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=13.806 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-19129.416 grad(E)=1.070 E(BOND)=531.192 E(ANGL)=151.801 | | E(DIHE)=452.797 E(IMPR)=19.452 E(VDW )=1418.710 E(ELEC)=-21730.105 | | E(HARM)=11.412 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=13.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-19131.247 grad(E)=1.531 E(BOND)=532.177 E(ANGL)=153.167 | | E(DIHE)=452.869 E(IMPR)=20.351 E(VDW )=1418.913 E(ELEC)=-21736.484 | | E(HARM)=12.502 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=13.440 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19139.871 grad(E)=1.549 E(BOND)=528.642 E(ANGL)=155.903 | | E(DIHE)=453.052 E(IMPR)=22.556 E(VDW )=1420.346 E(ELEC)=-21751.946 | | E(HARM)=15.702 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=13.511 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-19140.385 grad(E)=1.216 E(BOND)=527.800 E(ANGL)=154.946 | | E(DIHE)=453.011 E(IMPR)=22.108 E(VDW )=1420.011 E(ELEC)=-21748.968 | | E(HARM)=15.026 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=13.489 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-19148.462 grad(E)=0.919 E(BOND)=525.525 E(ANGL)=154.878 | | E(DIHE)=453.144 E(IMPR)=23.116 E(VDW )=1420.258 E(ELEC)=-21757.416 | | E(HARM)=16.861 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=13.390 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-19150.072 grad(E)=1.259 E(BOND)=526.180 E(ANGL)=155.757 | | E(DIHE)=453.244 E(IMPR)=23.846 E(VDW )=1420.532 E(ELEC)=-21763.087 | | E(HARM)=18.223 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=13.349 | | E(COUP)=0.000 E(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 =-19156.395 grad(E)=1.680 E(BOND)=529.461 E(ANGL)=158.945 | | E(DIHE)=453.712 E(IMPR)=25.719 E(VDW )=1417.740 E(ELEC)=-21779.180 | | E(HARM)=22.057 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=13.134 | | 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= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-19157.228 grad(E)=1.209 E(BOND)=526.882 E(ANGL)=157.663 | | E(DIHE)=453.586 E(IMPR)=25.217 E(VDW )=1418.399 E(ELEC)=-21775.076 | | E(HARM)=21.011 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=13.170 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19165.086 grad(E)=0.958 E(BOND)=525.235 E(ANGL)=159.106 | | E(DIHE)=453.984 E(IMPR)=26.361 E(VDW )=1414.962 E(ELEC)=-21783.757 | | E(HARM)=23.863 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=13.102 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-19165.439 grad(E)=1.163 E(BOND)=525.749 E(ANGL)=159.900 | | E(DIHE)=454.093 E(IMPR)=26.683 E(VDW )=1414.117 E(ELEC)=-21786.023 | | E(HARM)=24.671 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=13.099 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-19172.006 grad(E)=1.304 E(BOND)=526.833 E(ANGL)=162.070 | | E(DIHE)=454.680 E(IMPR)=27.785 E(VDW )=1409.209 E(ELEC)=-21795.647 | | E(HARM)=28.178 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=13.075 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-19172.121 grad(E)=1.145 E(BOND)=526.108 E(ANGL)=161.639 | | E(DIHE)=454.609 E(IMPR)=27.647 E(VDW )=1409.756 E(ELEC)=-21794.529 | | E(HARM)=27.743 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=13.070 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-19178.038 grad(E)=1.112 E(BOND)=525.508 E(ANGL)=163.805 | | E(DIHE)=455.108 E(IMPR)=28.624 E(VDW )=1405.664 E(ELEC)=-21802.439 | | E(HARM)=31.048 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=13.043 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-19178.079 grad(E)=1.026 E(BOND)=525.234 E(ANGL)=163.531 | | E(DIHE)=455.069 E(IMPR)=28.544 E(VDW )=1405.961 E(ELEC)=-21801.838 | | E(HARM)=30.781 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=13.041 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-19182.900 grad(E)=0.886 E(BOND)=523.655 E(ANGL)=165.718 | | E(DIHE)=455.475 E(IMPR)=29.286 E(VDW )=1404.411 E(ELEC)=-21809.201 | | E(HARM)=33.379 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=12.882 | | E(COUP)=0.000 E(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 =-19182.902 grad(E)=0.904 E(BOND)=523.690 E(ANGL)=165.784 | | E(DIHE)=455.484 E(IMPR)=29.302 E(VDW )=1404.381 E(ELEC)=-21809.353 | | E(HARM)=33.435 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=12.879 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19187.077 grad(E)=0.840 E(BOND)=523.469 E(ANGL)=166.918 | | E(DIHE)=455.832 E(IMPR)=29.922 E(VDW )=1403.953 E(ELEC)=-21816.892 | | E(HARM)=35.452 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=12.756 | | 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-19187.122 grad(E)=0.930 E(BOND)=523.741 E(ANGL)=167.147 | | E(DIHE)=455.873 E(IMPR)=29.998 E(VDW )=1403.912 E(ELEC)=-21817.762 | | E(HARM)=35.697 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=12.745 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-19191.050 grad(E)=0.890 E(BOND)=523.273 E(ANGL)=167.189 | | E(DIHE)=456.227 E(IMPR)=30.601 E(VDW )=1404.510 E(ELEC)=-21825.079 | | E(HARM)=37.947 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=12.604 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-19191.070 grad(E)=0.829 E(BOND)=523.122 E(ANGL)=167.125 | | E(DIHE)=456.203 E(IMPR)=30.558 E(VDW )=1404.464 E(ELEC)=-21824.594 | | E(HARM)=37.790 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=12.611 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-19194.848 grad(E)=0.740 E(BOND)=523.227 E(ANGL)=167.432 | | E(DIHE)=456.559 E(IMPR)=31.127 E(VDW )=1404.906 E(ELEC)=-21831.470 | | E(HARM)=39.462 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=12.424 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-19195.008 grad(E)=0.901 E(BOND)=523.773 E(ANGL)=167.690 | | E(DIHE)=456.651 E(IMPR)=31.281 E(VDW )=1405.036 E(ELEC)=-21833.205 | | E(HARM)=39.907 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=12.383 | | 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= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-19198.393 grad(E)=0.869 E(BOND)=523.195 E(ANGL)=168.926 | | E(DIHE)=457.013 E(IMPR)=32.240 E(VDW )=1405.362 E(ELEC)=-21841.084 | | E(HARM)=42.207 E(CDIH)=1.566 E(NCS )=0.000 E(NOE )=12.182 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-19198.460 grad(E)=0.756 E(BOND)=522.965 E(ANGL)=168.670 | | E(DIHE)=456.967 E(IMPR)=32.116 E(VDW )=1405.311 E(ELEC)=-21840.120 | | E(HARM)=41.912 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=12.203 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-19201.342 grad(E)=0.680 E(BOND)=522.192 E(ANGL)=168.374 | | E(DIHE)=457.238 E(IMPR)=32.717 E(VDW )=1405.239 E(ELEC)=-21843.789 | | E(HARM)=43.268 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=12.082 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-19201.459 grad(E)=0.819 E(BOND)=522.377 E(ANGL)=168.436 | | E(DIHE)=457.306 E(IMPR)=32.872 E(VDW )=1405.233 E(ELEC)=-21844.694 | | E(HARM)=43.617 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=12.056 | | 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 635777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-19204.371 grad(E)=0.711 E(BOND)=522.590 E(ANGL)=168.653 | | E(DIHE)=457.638 E(IMPR)=33.690 E(VDW )=1404.264 E(ELEC)=-21849.809 | | E(HARM)=45.209 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=11.943 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14274 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19249.579 grad(E)=0.772 E(BOND)=522.590 E(ANGL)=168.653 | | E(DIHE)=457.638 E(IMPR)=33.690 E(VDW )=1404.264 E(ELEC)=-21849.809 | | E(HARM)=0.000 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=11.943 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0012 ----------------------- | Etotal =-19246.490 grad(E)=2.118 E(BOND)=527.094 E(ANGL)=171.442 | | E(DIHE)=457.762 E(IMPR)=34.344 E(VDW )=1402.945 E(ELEC)=-21853.718 | | E(HARM)=0.088 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=11.938 | | E(COUP)=0.000 E(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 =-19251.475 grad(E)=0.669 E(BOND)=521.840 E(ANGL)=169.282 | | E(DIHE)=457.675 E(IMPR)=33.932 E(VDW )=1403.745 E(ELEC)=-21851.293 | | E(HARM)=0.013 E(CDIH)=1.392 E(NCS )=0.000 E(NOE )=11.939 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-19253.431 grad(E)=0.476 E(BOND)=521.486 E(ANGL)=170.228 | | E(DIHE)=457.801 E(IMPR)=34.458 E(VDW )=1403.138 E(ELEC)=-21854.027 | | E(HARM)=0.050 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=11.925 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-19253.721 grad(E)=0.646 E(BOND)=521.739 E(ANGL)=170.958 | | E(DIHE)=457.873 E(IMPR)=34.757 E(VDW )=1402.813 E(ELEC)=-21855.549 | | E(HARM)=0.085 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=11.920 | | E(COUP)=0.000 E(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 =-19256.217 grad(E)=0.665 E(BOND)=521.356 E(ANGL)=173.241 | | E(DIHE)=458.071 E(IMPR)=35.808 E(VDW )=1401.405 E(ELEC)=-21859.564 | | E(HARM)=0.231 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=11.879 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-19256.367 grad(E)=0.813 E(BOND)=521.552 E(ANGL)=174.079 | | E(DIHE)=458.133 E(IMPR)=36.133 E(VDW )=1401.000 E(ELEC)=-21860.773 | | E(HARM)=0.295 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=11.871 | | E(COUP)=0.000 E(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 =-19259.642 grad(E)=0.641 E(BOND)=520.848 E(ANGL)=177.011 | | E(DIHE)=458.438 E(IMPR)=37.737 E(VDW )=1398.820 E(ELEC)=-21866.369 | | E(HARM)=0.664 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=11.869 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-19259.793 grad(E)=0.785 E(BOND)=521.119 E(ANGL)=177.950 | | E(DIHE)=458.522 E(IMPR)=38.176 E(VDW )=1398.268 E(ELEC)=-21867.858 | | E(HARM)=0.795 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=11.873 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-19262.963 grad(E)=0.764 E(BOND)=521.656 E(ANGL)=181.570 | | E(DIHE)=458.896 E(IMPR)=40.183 E(VDW )=1395.789 E(ELEC)=-21875.683 | | E(HARM)=1.559 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=11.889 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-19262.964 grad(E)=0.772 E(BOND)=521.685 E(ANGL)=181.617 | | E(DIHE)=458.900 E(IMPR)=40.207 E(VDW )=1395.763 E(ELEC)=-21875.772 | | E(HARM)=1.569 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=11.889 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19265.897 grad(E)=0.756 E(BOND)=521.696 E(ANGL)=184.157 | | E(DIHE)=459.273 E(IMPR)=42.222 E(VDW )=1393.913 E(ELEC)=-21883.257 | | E(HARM)=2.635 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=11.831 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-19265.909 grad(E)=0.710 E(BOND)=521.595 E(ANGL)=183.973 | | E(DIHE)=459.251 E(IMPR)=42.102 E(VDW )=1394.014 E(ELEC)=-21882.821 | | E(HARM)=2.564 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=11.833 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-19268.447 grad(E)=0.686 E(BOND)=521.904 E(ANGL)=186.139 | | E(DIHE)=459.569 E(IMPR)=43.435 E(VDW )=1393.356 E(ELEC)=-21889.494 | | E(HARM)=3.598 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=11.680 | | E(COUP)=0.000 E(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 =-19268.451 grad(E)=0.714 E(BOND)=521.982 E(ANGL)=186.252 | | E(DIHE)=459.583 E(IMPR)=43.492 E(VDW )=1393.332 E(ELEC)=-21889.777 | | E(HARM)=3.647 E(CDIH)=1.365 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19271.129 grad(E)=0.691 E(BOND)=521.304 E(ANGL)=187.936 | | E(DIHE)=459.823 E(IMPR)=44.606 E(VDW )=1393.539 E(ELEC)=-21896.153 | | E(HARM)=4.902 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=11.554 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-19271.140 grad(E)=0.736 E(BOND)=521.364 E(ANGL)=188.089 | | E(DIHE)=459.840 E(IMPR)=44.685 E(VDW )=1393.559 E(ELEC)=-21896.593 | | E(HARM)=4.997 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=11.546 | | E(COUP)=0.000 E(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 =-19273.912 grad(E)=0.696 E(BOND)=520.965 E(ANGL)=189.015 | | E(DIHE)=460.285 E(IMPR)=45.558 E(VDW )=1394.056 E(ELEC)=-21902.974 | | E(HARM)=6.566 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=11.346 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-19273.913 grad(E)=0.710 E(BOND)=520.993 E(ANGL)=189.047 | | E(DIHE)=460.295 E(IMPR)=45.577 E(VDW )=1394.069 E(ELEC)=-21903.110 | | E(HARM)=6.603 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=11.342 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-19276.856 grad(E)=0.669 E(BOND)=520.836 E(ANGL)=189.234 | | E(DIHE)=460.570 E(IMPR)=46.171 E(VDW )=1394.559 E(ELEC)=-21909.038 | | E(HARM)=8.291 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=11.172 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-19276.901 grad(E)=0.757 E(BOND)=521.039 E(ANGL)=189.334 | | E(DIHE)=460.610 E(IMPR)=46.259 E(VDW )=1394.638 E(ELEC)=-21909.868 | | E(HARM)=8.549 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=11.151 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-19279.815 grad(E)=0.795 E(BOND)=520.885 E(ANGL)=189.658 | | E(DIHE)=461.123 E(IMPR)=46.720 E(VDW )=1394.458 E(ELEC)=-21915.980 | | E(HARM)=10.747 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=11.059 | | E(COUP)=0.000 E(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 =-19279.815 grad(E)=0.788 E(BOND)=520.869 E(ANGL)=189.649 | | E(DIHE)=461.118 E(IMPR)=46.716 E(VDW )=1394.459 E(ELEC)=-21915.921 | | E(HARM)=10.724 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=11.060 | | E(COUP)=0.000 E(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 =-19282.839 grad(E)=0.711 E(BOND)=521.317 E(ANGL)=190.249 | | E(DIHE)=461.570 E(IMPR)=47.031 E(VDW )=1393.485 E(ELEC)=-21921.807 | | E(HARM)=13.029 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=10.951 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-19282.846 grad(E)=0.741 E(BOND)=521.415 E(ANGL)=190.312 | | E(DIHE)=461.594 E(IMPR)=47.050 E(VDW )=1393.440 E(ELEC)=-21922.107 | | E(HARM)=13.155 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=10.946 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-19284.833 grad(E)=0.850 E(BOND)=522.516 E(ANGL)=190.646 | | E(DIHE)=462.026 E(IMPR)=47.407 E(VDW )=1391.586 E(ELEC)=-21926.388 | | E(HARM)=15.426 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=10.834 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-19284.992 grad(E)=0.651 E(BOND)=521.877 E(ANGL)=190.478 | | E(DIHE)=461.933 E(IMPR)=47.324 E(VDW )=1391.966 E(ELEC)=-21925.471 | | E(HARM)=14.917 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=10.855 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-19286.911 grad(E)=0.451 E(BOND)=521.482 E(ANGL)=190.800 | | E(DIHE)=462.244 E(IMPR)=47.593 E(VDW )=1390.662 E(ELEC)=-21927.956 | | E(HARM)=16.261 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=10.873 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-19286.962 grad(E)=0.520 E(BOND)=521.602 E(ANGL)=190.929 | | E(DIHE)=462.304 E(IMPR)=47.650 E(VDW )=1390.421 E(ELEC)=-21928.435 | | E(HARM)=16.532 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=10.877 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19288.112 grad(E)=0.550 E(BOND)=521.029 E(ANGL)=192.066 | | E(DIHE)=462.515 E(IMPR)=47.928 E(VDW )=1389.517 E(ELEC)=-21930.888 | | E(HARM)=17.500 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=10.909 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-19288.121 grad(E)=0.507 E(BOND)=521.015 E(ANGL)=191.956 | | E(DIHE)=462.499 E(IMPR)=47.905 E(VDW )=1389.585 E(ELEC)=-21930.698 | | E(HARM)=17.422 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=10.907 | | E(COUP)=0.000 E(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 =-19289.328 grad(E)=0.409 E(BOND)=520.262 E(ANGL)=193.324 | | E(DIHE)=462.659 E(IMPR)=48.101 E(VDW )=1388.875 E(ELEC)=-21932.775 | | E(HARM)=18.134 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=10.960 | | E(COUP)=0.000 E(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 =-19289.343 grad(E)=0.450 E(BOND)=520.240 E(ANGL)=193.524 | | E(DIHE)=462.679 E(IMPR)=48.127 E(VDW )=1388.793 E(ELEC)=-21933.025 | | E(HARM)=18.223 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=10.968 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19290.315 grad(E)=0.486 E(BOND)=519.752 E(ANGL)=194.058 | | E(DIHE)=462.925 E(IMPR)=48.350 E(VDW )=1388.692 E(ELEC)=-21935.005 | | E(HARM)=18.718 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=11.047 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-19290.315 grad(E)=0.485 E(BOND)=519.752 E(ANGL)=194.057 | | E(DIHE)=462.925 E(IMPR)=48.350 E(VDW )=1388.692 E(ELEC)=-21935.002 | | E(HARM)=18.717 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=11.047 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-19291.463 grad(E)=0.392 E(BOND)=519.608 E(ANGL)=194.198 | | E(DIHE)=463.120 E(IMPR)=48.643 E(VDW )=1388.756 E(ELEC)=-21937.229 | | E(HARM)=19.108 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=11.176 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-19291.502 grad(E)=0.465 E(BOND)=519.692 E(ANGL)=194.280 | | E(DIHE)=463.164 E(IMPR)=48.711 E(VDW )=1388.777 E(ELEC)=-21937.717 | | E(HARM)=19.201 E(CDIH)=1.184 E(NCS )=0.000 E(NOE )=11.207 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-19292.527 grad(E)=0.466 E(BOND)=520.586 E(ANGL)=193.210 | | E(DIHE)=463.373 E(IMPR)=49.202 E(VDW )=1388.813 E(ELEC)=-21939.928 | | E(HARM)=19.599 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=11.368 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-19292.532 grad(E)=0.436 E(BOND)=520.490 E(ANGL)=193.262 | | E(DIHE)=463.360 E(IMPR)=49.171 E(VDW )=1388.809 E(ELEC)=-21939.794 | | E(HARM)=19.573 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=11.358 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-19293.388 grad(E)=0.396 E(BOND)=521.597 E(ANGL)=191.309 | | E(DIHE)=463.557 E(IMPR)=49.573 E(VDW )=1389.165 E(ELEC)=-21941.112 | | E(HARM)=19.822 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=11.373 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4758 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4758 atoms have been selected out of 4758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1876 atoms have been selected out of 4758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23176 -22.32201 -2.88266 velocity [A/ps] : -0.01956 0.02413 -0.01019 ang. mom. [amu A/ps] : 53616.24749-106234.04461 55357.92585 kin. ener. [Kcal/mol] : 0.30377 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23176 -22.32201 -2.88266 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)=-17896.816 E(kin)=1416.395 temperature=99.869 | | Etotal =-19313.211 grad(E)=0.444 E(BOND)=521.597 E(ANGL)=191.309 | | E(DIHE)=463.557 E(IMPR)=49.573 E(VDW )=1389.165 E(ELEC)=-21941.112 | | E(HARM)=0.000 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=11.373 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16234.681 E(kin)=1170.147 temperature=82.506 | | Etotal =-17404.828 grad(E)=16.317 E(BOND)=1040.154 E(ANGL)=560.552 | | E(DIHE)=478.548 E(IMPR)=77.698 E(VDW )=1368.145 E(ELEC)=-21287.630 | | E(HARM)=343.236 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=11.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16926.765 E(kin)=1145.506 temperature=80.768 | | Etotal =-18072.270 grad(E)=12.778 E(BOND)=805.398 E(ANGL)=430.409 | | E(DIHE)=471.213 E(IMPR)=63.848 E(VDW )=1419.997 E(ELEC)=-21570.891 | | E(HARM)=292.441 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=12.634 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=530.420 E(kin)=141.745 temperature=9.994 | | Etotal =460.493 grad(E)=2.352 E(BOND)=87.035 E(ANGL)=82.379 | | E(DIHE)=4.934 E(IMPR)=8.982 E(VDW )=35.832 E(ELEC)=237.396 | | E(HARM)=120.135 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=1.225 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16486.697 E(kin)=1441.893 temperature=101.666 | | Etotal =-17928.590 grad(E)=14.877 E(BOND)=797.918 E(ANGL)=509.444 | | E(DIHE)=489.935 E(IMPR)=74.087 E(VDW )=1493.146 E(ELEC)=-21632.931 | | E(HARM)=320.305 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=14.108 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16307.445 E(kin)=1469.819 temperature=103.636 | | Etotal =-17777.265 grad(E)=14.489 E(BOND)=863.634 E(ANGL)=507.782 | | E(DIHE)=486.027 E(IMPR)=78.571 E(VDW )=1417.309 E(ELEC)=-21492.429 | | E(HARM)=344.165 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=14.526 | | 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 50 steps ----------------------- | E(kin)+E(total)=120.270 E(kin)=119.167 temperature=8.402 | | Etotal =173.426 grad(E)=1.694 E(BOND)=78.282 E(ANGL)=56.801 | | E(DIHE)=3.084 E(IMPR)=3.925 E(VDW )=33.725 E(ELEC)=125.481 | | E(HARM)=23.108 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=1.612 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16617.105 E(kin)=1307.663 temperature=92.202 | | Etotal =-17924.768 grad(E)=13.634 E(BOND)=834.516 E(ANGL)=469.096 | | E(DIHE)=478.620 E(IMPR)=71.210 E(VDW )=1418.653 E(ELEC)=-21531.660 | | E(HARM)=318.303 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=13.580 | | E(COUP)=0.000 E(CARB)=0.000 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)=493.755 E(kin)=208.425 temperature=14.696 | | Etotal =377.918 grad(E)=2.221 E(BOND)=87.746 E(ANGL)=80.641 | | E(DIHE)=8.473 E(IMPR)=10.111 E(VDW )=34.820 E(ELEC)=193.882 | | E(HARM)=90.289 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=1.716 | | 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 636252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16400.186 E(kin)=1437.147 temperature=101.332 | | Etotal =-17837.333 grad(E)=14.094 E(BOND)=846.977 E(ANGL)=480.524 | | E(DIHE)=487.355 E(IMPR)=72.720 E(VDW )=1436.513 E(ELEC)=-21509.579 | | E(HARM)=330.644 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=13.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16434.840 E(kin)=1404.059 temperature=98.999 | | Etotal =-17838.900 grad(E)=14.161 E(BOND)=855.912 E(ANGL)=490.044 | | E(DIHE)=487.430 E(IMPR)=68.439 E(VDW )=1454.189 E(ELEC)=-21543.878 | | E(HARM)=330.722 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=14.590 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.126 E(kin)=82.955 temperature=5.849 | | Etotal =86.160 grad(E)=1.220 E(BOND)=63.811 E(ANGL)=34.932 | | E(DIHE)=1.482 E(IMPR)=2.339 E(VDW )=15.391 E(ELEC)=34.343 | | E(HARM)=11.652 E(CDIH)=1.254 E(NCS )=0.000 E(NOE )=1.738 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16556.350 E(kin)=1339.795 temperature=94.468 | | Etotal =-17896.145 grad(E)=13.810 E(BOND)=841.648 E(ANGL)=476.078 | | E(DIHE)=481.557 E(IMPR)=70.286 E(VDW )=1430.498 E(ELEC)=-21535.733 | | E(HARM)=322.442 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=13.917 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=412.921 E(kin)=182.536 temperature=12.870 | | Etotal =315.163 grad(E)=1.962 E(BOND)=81.191 E(ANGL)=69.567 | | E(DIHE)=8.115 E(IMPR)=8.467 E(VDW )=34.174 E(ELEC)=159.645 | | E(HARM)=74.258 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=1.788 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16464.067 E(kin)=1403.691 temperature=98.973 | | Etotal =-17867.757 grad(E)=14.014 E(BOND)=825.017 E(ANGL)=478.497 | | E(DIHE)=481.650 E(IMPR)=71.007 E(VDW )=1407.134 E(ELEC)=-21485.884 | | E(HARM)=336.387 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=13.086 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16434.448 E(kin)=1429.116 temperature=100.766 | | Etotal =-17863.564 grad(E)=14.149 E(BOND)=842.459 E(ANGL)=487.062 | | E(DIHE)=485.390 E(IMPR)=76.355 E(VDW )=1428.084 E(ELEC)=-21532.971 | | E(HARM)=331.633 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=15.214 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.099 E(kin)=54.185 temperature=3.821 | | Etotal =51.490 grad(E)=0.599 E(BOND)=47.812 E(ANGL)=16.757 | | E(DIHE)=1.445 E(IMPR)=2.987 E(VDW )=7.991 E(ELEC)=25.127 | | E(HARM)=5.010 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=0.866 | | E(COUP)=0.000 E(CARB)=0.000 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)=-16525.875 E(kin)=1362.125 temperature=96.042 | | Etotal =-17888.000 grad(E)=13.894 E(BOND)=841.851 E(ANGL)=478.824 | | E(DIHE)=482.515 E(IMPR)=71.803 E(VDW )=1429.895 E(ELEC)=-21535.042 | | E(HARM)=324.740 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=14.241 | | E(COUP)=0.000 E(CARB)=0.000 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)=361.564 E(kin)=164.984 temperature=11.633 | | Etotal =274.514 grad(E)=1.731 E(BOND)=74.267 E(ANGL)=61.012 | | E(DIHE)=7.257 E(IMPR)=7.931 E(VDW )=29.883 E(ELEC)=138.832 | | E(HARM)=64.481 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=1.703 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23587 -22.32422 -2.88376 velocity [A/ps] : 0.04403 -0.00766 -0.02897 ang. mom. [amu A/ps] : 46617.39708 37084.16429 -47977.85679 kin. ener. [Kcal/mol] : 0.80661 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: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1876 atoms have been selected out of 4758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23587 -22.32422 -2.88376 velocity [A/ps] : -0.02715 0.00661 0.02820 ang. mom. [amu A/ps] : -46803.69362 -62246.84970 15538.14738 kin. ener. [Kcal/mol] : 0.44806 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23587 -22.32422 -2.88376 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)=-15410.284 E(kin)=2793.860 temperature=196.992 | | Etotal =-18204.144 grad(E)=13.637 E(BOND)=825.017 E(ANGL)=478.497 | | E(DIHE)=481.650 E(IMPR)=71.007 E(VDW )=1407.134 E(ELEC)=-21485.884 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=13.086 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13309.581 E(kin)=2658.550 temperature=187.452 | | Etotal =-15968.131 grad(E)=22.816 E(BOND)=1454.589 E(ANGL)=857.076 | | E(DIHE)=498.653 E(IMPR)=95.791 E(VDW )=1409.169 E(ELEC)=-20971.483 | | E(HARM)=667.624 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=16.276 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14145.356 E(kin)=2492.608 temperature=175.751 | | Etotal =-16637.965 grad(E)=20.232 E(BOND)=1203.082 E(ANGL)=756.003 | | E(DIHE)=490.246 E(IMPR)=82.423 E(VDW )=1437.037 E(ELEC)=-21191.374 | | E(HARM)=562.863 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=16.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=684.194 E(kin)=183.508 temperature=12.939 | | Etotal =574.021 grad(E)=1.820 E(BOND)=101.817 E(ANGL)=95.618 | | E(DIHE)=4.073 E(IMPR)=8.073 E(VDW )=33.522 E(ELEC)=218.703 | | E(HARM)=224.527 E(CDIH)=1.076 E(NCS )=0.000 E(NOE )=1.817 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13510.373 E(kin)=2849.031 temperature=200.882 | | Etotal =-16359.404 grad(E)=22.359 E(BOND)=1282.633 E(ANGL)=862.376 | | E(DIHE)=499.059 E(IMPR)=92.816 E(VDW )=1529.594 E(ELEC)=-21245.053 | | E(HARM)=596.394 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=18.399 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13326.754 E(kin)=2875.559 temperature=202.753 | | Etotal =-16202.313 grad(E)=21.882 E(BOND)=1311.541 E(ANGL)=847.400 | | E(DIHE)=498.561 E(IMPR)=96.117 E(VDW )=1452.445 E(ELEC)=-21055.111 | | E(HARM)=625.973 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=15.115 | | 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)=102.041 E(kin)=108.179 temperature=7.628 | | Etotal =161.689 grad(E)=1.073 E(BOND)=78.969 E(ANGL)=53.898 | | E(DIHE)=0.757 E(IMPR)=2.157 E(VDW )=40.591 E(ELEC)=127.373 | | E(HARM)=24.657 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=2.154 | | 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)=-13736.055 E(kin)=2684.084 temperature=189.252 | | Etotal =-16420.139 grad(E)=21.057 E(BOND)=1257.312 E(ANGL)=801.702 | | E(DIHE)=494.403 E(IMPR)=89.270 E(VDW )=1444.741 E(ELEC)=-21123.243 | | E(HARM)=594.418 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=16.000 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=637.804 E(kin)=243.622 temperature=17.178 | | Etotal =474.626 grad(E)=1.706 E(BOND)=106.029 E(ANGL)=90.068 | | E(DIHE)=5.086 E(IMPR)=9.044 E(VDW )=38.013 E(ELEC)=191.492 | | E(HARM)=162.806 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=2.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13413.521 E(kin)=2779.731 temperature=195.996 | | Etotal =-16193.252 grad(E)=21.799 E(BOND)=1292.203 E(ANGL)=833.386 | | E(DIHE)=498.360 E(IMPR)=88.676 E(VDW )=1450.452 E(ELEC)=-21006.759 | | E(HARM)=631.661 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=14.296 | | 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)=-13485.892 E(kin)=2817.792 temperature=198.680 | | Etotal =-16303.684 grad(E)=21.570 E(BOND)=1293.172 E(ANGL)=824.617 | | E(DIHE)=497.872 E(IMPR)=86.905 E(VDW )=1462.141 E(ELEC)=-21116.245 | | E(HARM)=623.829 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=18.425 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.566 E(kin)=65.813 temperature=4.640 | | Etotal =78.887 grad(E)=0.832 E(BOND)=65.728 E(ANGL)=38.306 | | E(DIHE)=1.457 E(IMPR)=3.556 E(VDW )=23.239 E(ELEC)=56.316 | | E(HARM)=17.002 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=2.059 | | E(COUP)=0.000 E(CARB)=0.000 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)=-13652.667 E(kin)=2728.653 temperature=192.395 | | Etotal =-16381.321 grad(E)=21.228 E(BOND)=1269.265 E(ANGL)=809.340 | | E(DIHE)=495.560 E(IMPR)=88.482 E(VDW )=1450.541 E(ELEC)=-21120.910 | | E(HARM)=604.222 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=16.808 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=534.323 E(kin)=212.096 temperature=14.955 | | Etotal =394.040 grad(E)=1.494 E(BOND)=96.024 E(ANGL)=77.550 | | E(DIHE)=4.541 E(IMPR)=7.745 E(VDW )=34.794 E(ELEC)=159.732 | | E(HARM)=134.012 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=2.427 | | 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 636101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13537.264 E(kin)=3029.818 temperature=213.630 | | Etotal =-16567.082 grad(E)=20.309 E(BOND)=1177.664 E(ANGL)=759.529 | | E(DIHE)=490.258 E(IMPR)=85.617 E(VDW )=1443.933 E(ELEC)=-21133.264 | | E(HARM)=584.245 E(CDIH)=6.475 E(NCS )=0.000 E(NOE )=18.460 | | 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)=-13442.024 E(kin)=2863.752 temperature=201.920 | | Etotal =-16305.777 grad(E)=21.634 E(BOND)=1286.455 E(ANGL)=824.780 | | E(DIHE)=495.249 E(IMPR)=89.069 E(VDW )=1460.348 E(ELEC)=-21106.028 | | E(HARM)=622.945 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=15.856 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.910 E(kin)=59.125 temperature=4.169 | | Etotal =79.974 grad(E)=0.584 E(BOND)=65.641 E(ANGL)=30.433 | | E(DIHE)=2.903 E(IMPR)=1.732 E(VDW )=13.676 E(ELEC)=62.781 | | E(HARM)=12.993 E(CDIH)=1.327 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13600.007 E(kin)=2762.428 temperature=194.776 | | Etotal =-16362.435 grad(E)=21.329 E(BOND)=1273.563 E(ANGL)=813.200 | | E(DIHE)=495.482 E(IMPR)=88.628 E(VDW )=1452.993 E(ELEC)=-21117.190 | | E(HARM)=608.902 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=16.570 | | 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 200 steps ----------------------- | E(kin)+E(total)=471.983 E(kin)=195.025 temperature=13.751 | | Etotal =345.137 grad(E)=1.338 E(BOND)=89.711 E(ANGL)=69.186 | | E(DIHE)=4.195 E(IMPR)=6.768 E(VDW )=31.189 E(ELEC)=141.995 | | E(HARM)=116.522 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=2.418 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23483 -22.32432 -2.88271 velocity [A/ps] : 0.02678 -0.01500 -0.02121 ang. mom. [amu A/ps] : -4492.87901 69416.56417 64399.83157 kin. ener. [Kcal/mol] : 0.39578 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: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1876 atoms have been selected out of 4758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23483 -22.32432 -2.88271 velocity [A/ps] : -0.01316 -0.02570 0.02286 ang. mom. [amu A/ps] :-114603.01410 42821.12038 -70967.41307 kin. ener. [Kcal/mol] : 0.38565 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23483 -22.32432 -2.88271 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)=-12876.097 E(kin)=4275.231 temperature=301.442 | | Etotal =-17151.327 grad(E)=19.844 E(BOND)=1177.664 E(ANGL)=759.529 | | E(DIHE)=490.258 E(IMPR)=85.617 E(VDW )=1443.933 E(ELEC)=-21133.264 | | E(HARM)=0.000 E(CDIH)=6.475 E(NCS )=0.000 E(NOE )=18.460 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10259.167 E(kin)=4070.930 temperature=287.037 | | Etotal =-14330.098 grad(E)=27.664 E(BOND)=1910.485 E(ANGL)=1191.393 | | E(DIHE)=499.315 E(IMPR)=116.393 E(VDW )=1378.866 E(ELEC)=-20442.085 | | E(HARM)=986.335 E(CDIH)=9.856 E(NCS )=0.000 E(NOE )=19.343 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11330.855 E(kin)=3823.585 temperature=269.597 | | Etotal =-15154.440 grad(E)=25.406 E(BOND)=1611.100 E(ANGL)=1063.268 | | E(DIHE)=495.916 E(IMPR)=98.633 E(VDW )=1459.270 E(ELEC)=-20755.225 | | E(HARM)=841.837 E(CDIH)=7.597 E(NCS )=0.000 E(NOE )=23.165 | | 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 50 steps ----------------------- | E(kin)+E(total)=875.657 E(kin)=227.332 temperature=16.029 | | Etotal =754.889 grad(E)=1.690 E(BOND)=136.064 E(ANGL)=111.439 | | E(DIHE)=2.591 E(IMPR)=11.172 E(VDW )=87.977 E(ELEC)=300.765 | | E(HARM)=339.026 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=2.643 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10482.952 E(kin)=4250.512 temperature=299.699 | | Etotal =-14733.465 grad(E)=27.645 E(BOND)=1740.242 E(ANGL)=1227.612 | | E(DIHE)=502.477 E(IMPR)=108.172 E(VDW )=1519.862 E(ELEC)=-20768.318 | | E(HARM)=912.008 E(CDIH)=7.841 E(NCS )=0.000 E(NOE )=16.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10283.207 E(kin)=4297.520 temperature=303.014 | | Etotal =-14580.727 grad(E)=27.140 E(BOND)=1765.897 E(ANGL)=1182.825 | | E(DIHE)=500.886 E(IMPR)=109.061 E(VDW )=1452.915 E(ELEC)=-20562.914 | | E(HARM)=940.480 E(CDIH)=9.281 E(NCS )=0.000 E(NOE )=20.842 | | 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)=109.622 E(kin)=107.707 temperature=7.594 | | Etotal =168.774 grad(E)=0.847 E(BOND)=94.799 E(ANGL)=55.160 | | E(DIHE)=1.322 E(IMPR)=2.764 E(VDW )=39.077 E(ELEC)=140.677 | | E(HARM)=26.237 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=4.377 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10807.031 E(kin)=4060.553 temperature=286.306 | | Etotal =-14867.584 grad(E)=26.273 E(BOND)=1688.498 E(ANGL)=1123.047 | | E(DIHE)=498.401 E(IMPR)=103.847 E(VDW )=1456.093 E(ELEC)=-20659.070 | | E(HARM)=891.158 E(CDIH)=8.439 E(NCS )=0.000 E(NOE )=22.004 | | 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 100 steps ----------------------- | E(kin)+E(total)=814.731 E(kin)=296.300 temperature=20.892 | | Etotal =617.623 grad(E)=1.593 E(BOND)=140.501 E(ANGL)=106.321 | | E(DIHE)=3.226 E(IMPR)=9.665 E(VDW )=68.144 E(ELEC)=253.714 | | E(HARM)=245.451 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=3.798 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10394.341 E(kin)=4200.248 temperature=296.155 | | Etotal =-14594.588 grad(E)=27.154 E(BOND)=1693.789 E(ANGL)=1169.508 | | E(DIHE)=502.623 E(IMPR)=102.773 E(VDW )=1514.153 E(ELEC)=-20589.474 | | E(HARM)=983.524 E(CDIH)=6.621 E(NCS )=0.000 E(NOE )=21.894 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10490.148 E(kin)=4237.241 temperature=298.764 | | Etotal =-14727.388 grad(E)=26.765 E(BOND)=1733.002 E(ANGL)=1140.368 | | E(DIHE)=501.295 E(IMPR)=98.847 E(VDW )=1476.160 E(ELEC)=-20648.947 | | E(HARM)=941.554 E(CDIH)=7.531 E(NCS )=0.000 E(NOE )=22.800 | | 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 50 steps ----------------------- | E(kin)+E(total)=47.635 E(kin)=83.989 temperature=5.922 | | Etotal =103.636 grad(E)=0.845 E(BOND)=77.538 E(ANGL)=51.310 | | E(DIHE)=2.999 E(IMPR)=3.779 E(VDW )=34.628 E(ELEC)=71.103 | | E(HARM)=28.442 E(CDIH)=2.240 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 150 steps ----------------------------- | E(kin)+E(total)=-10701.403 E(kin)=4119.449 temperature=290.458 | | Etotal =-14820.852 grad(E)=26.437 E(BOND)=1703.333 E(ANGL)=1128.820 | | E(DIHE)=499.366 E(IMPR)=102.180 E(VDW )=1462.782 E(ELEC)=-20655.696 | | E(HARM)=907.957 E(CDIH)=8.136 E(NCS )=0.000 E(NOE )=22.269 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=682.346 E(kin)=260.419 temperature=18.362 | | Etotal =512.107 grad(E)=1.408 E(BOND)=124.918 E(ANGL)=92.089 | | E(DIHE)=3.435 E(IMPR)=8.520 E(VDW )=59.874 E(ELEC)=211.239 | | E(HARM)=202.480 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=3.701 | | 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 635896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10554.849 E(kin)=4494.950 temperature=316.935 | | Etotal =-15049.799 grad(E)=25.026 E(BOND)=1594.821 E(ANGL)=1056.128 | | E(DIHE)=501.431 E(IMPR)=101.615 E(VDW )=1454.850 E(ELEC)=-20635.740 | | E(HARM)=847.366 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=23.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10427.173 E(kin)=4288.492 temperature=302.377 | | Etotal =-14715.665 grad(E)=26.844 E(BOND)=1732.949 E(ANGL)=1157.215 | | E(DIHE)=503.509 E(IMPR)=99.183 E(VDW )=1484.111 E(ELEC)=-20652.385 | | E(HARM)=932.175 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=20.737 | | 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 50 steps ----------------------- | E(kin)+E(total)=47.037 E(kin)=80.392 temperature=5.668 | | Etotal =108.180 grad(E)=0.909 E(BOND)=89.424 E(ANGL)=48.833 | | E(DIHE)=2.503 E(IMPR)=3.243 E(VDW )=14.530 E(ELEC)=75.008 | | E(HARM)=31.738 E(CDIH)=1.051 E(NCS )=0.000 E(NOE )=1.902 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10632.846 E(kin)=4161.709 temperature=293.438 | | Etotal =-14794.555 grad(E)=26.539 E(BOND)=1710.737 E(ANGL)=1135.919 | | E(DIHE)=500.402 E(IMPR)=101.431 E(VDW )=1468.114 E(ELEC)=-20654.868 | | E(HARM)=914.012 E(CDIH)=7.813 E(NCS )=0.000 E(NOE )=21.886 | | E(COUP)=0.000 E(CARB)=0.000 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)=603.200 E(kin)=240.493 temperature=16.957 | | Etotal =449.099 grad(E)=1.314 E(BOND)=117.758 E(ANGL)=84.307 | | E(DIHE)=3.692 E(IMPR)=7.665 E(VDW )=53.167 E(ELEC)=186.748 | | E(HARM)=176.382 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=3.409 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23008 -22.32592 -2.88447 velocity [A/ps] : 0.04574 -0.05402 -0.02439 ang. mom. [amu A/ps] :-272117.70859 -1493.77825 -40735.67671 kin. ener. [Kcal/mol] : 1.59362 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: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1876 atoms have been selected out of 4758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23008 -22.32592 -2.88447 velocity [A/ps] : -0.00314 -0.02284 0.05524 ang. mom. [amu A/ps] : -15348.67740 244304.32692-273531.13514 kin. ener. [Kcal/mol] : 1.01865 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23008 -22.32592 -2.88447 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)=-10276.374 E(kin)=5620.792 temperature=396.317 | | Etotal =-15897.165 grad(E)=24.508 E(BOND)=1594.821 E(ANGL)=1056.128 | | E(DIHE)=501.431 E(IMPR)=101.615 E(VDW )=1454.850 E(ELEC)=-20635.740 | | E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=23.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7112.887 E(kin)=5434.847 temperature=383.206 | | Etotal =-12547.734 grad(E)=32.192 E(BOND)=2274.591 E(ANGL)=1577.488 | | E(DIHE)=509.862 E(IMPR)=130.719 E(VDW )=1373.503 E(ELEC)=-19827.510 | | E(HARM)=1375.842 E(CDIH)=11.860 E(NCS )=0.000 E(NOE )=25.910 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8462.377 E(kin)=5151.300 temperature=363.213 | | Etotal =-13613.677 grad(E)=29.527 E(BOND)=2012.549 E(ANGL)=1400.329 | | E(DIHE)=504.062 E(IMPR)=112.010 E(VDW )=1451.150 E(ELEC)=-20235.602 | | E(HARM)=1109.404 E(CDIH)=9.496 E(NCS )=0.000 E(NOE )=22.924 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1046.885 E(kin)=235.298 temperature=16.591 | | Etotal =923.514 grad(E)=1.677 E(BOND)=145.127 E(ANGL)=141.625 | | E(DIHE)=2.993 E(IMPR)=9.136 E(VDW )=67.605 E(ELEC)=285.905 | | E(HARM)=458.247 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=2.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7448.600 E(kin)=5733.420 temperature=404.258 | | Etotal =-13182.021 grad(E)=31.763 E(BOND)=2175.038 E(ANGL)=1517.333 | | E(DIHE)=511.174 E(IMPR)=118.346 E(VDW )=1496.345 E(ELEC)=-20216.485 | | E(HARM)=1179.468 E(CDIH)=12.992 E(NCS )=0.000 E(NOE )=23.768 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7186.019 E(kin)=5737.487 temperature=404.545 | | Etotal =-12923.506 grad(E)=31.303 E(BOND)=2196.030 E(ANGL)=1527.311 | | E(DIHE)=510.356 E(IMPR)=122.060 E(VDW )=1442.153 E(ELEC)=-19997.187 | | E(HARM)=1239.923 E(CDIH)=9.341 E(NCS )=0.000 E(NOE )=26.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.579 E(kin)=103.748 temperature=7.315 | | Etotal =199.155 grad(E)=0.862 E(BOND)=74.299 E(ANGL)=60.833 | | E(DIHE)=2.039 E(IMPR)=3.344 E(VDW )=42.862 E(ELEC)=129.264 | | E(HARM)=64.574 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=1.772 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7824.198 E(kin)=5444.394 temperature=383.879 | | Etotal =-13268.592 grad(E)=30.415 E(BOND)=2104.289 E(ANGL)=1463.820 | | E(DIHE)=507.209 E(IMPR)=117.035 E(VDW )=1446.652 E(ELEC)=-20116.395 | | E(HARM)=1174.663 E(CDIH)=9.419 E(NCS )=0.000 E(NOE )=24.715 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=982.343 E(kin)=344.918 temperature=24.320 | | Etotal =751.901 grad(E)=1.602 E(BOND)=147.334 E(ANGL)=126.136 | | E(DIHE)=4.057 E(IMPR)=8.519 E(VDW )=56.781 E(ELEC)=251.865 | | E(HARM)=333.675 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=2.927 | | 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 635079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7385.281 E(kin)=5591.406 temperature=394.245 | | Etotal =-12976.687 grad(E)=31.239 E(BOND)=2190.491 E(ANGL)=1504.264 | | E(DIHE)=520.820 E(IMPR)=123.756 E(VDW )=1433.962 E(ELEC)=-20029.228 | | E(HARM)=1243.518 E(CDIH)=9.422 E(NCS )=0.000 E(NOE )=26.309 | | 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)=-7442.349 E(kin)=5657.524 temperature=398.907 | | Etotal =-13099.873 grad(E)=30.899 E(BOND)=2153.457 E(ANGL)=1492.438 | | E(DIHE)=518.898 E(IMPR)=113.149 E(VDW )=1469.961 E(ELEC)=-20110.715 | | E(HARM)=1231.356 E(CDIH)=9.622 E(NCS )=0.000 E(NOE )=21.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.887 E(kin)=85.338 temperature=6.017 | | Etotal =98.948 grad(E)=0.709 E(BOND)=73.640 E(ANGL)=51.214 | | E(DIHE)=5.170 E(IMPR)=6.707 E(VDW )=22.140 E(ELEC)=56.775 | | E(HARM)=19.661 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=4.699 | | E(COUP)=0.000 E(CARB)=0.000 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)=-7696.915 E(kin)=5515.437 temperature=388.888 | | Etotal =-13212.352 grad(E)=30.576 E(BOND)=2120.679 E(ANGL)=1473.360 | | E(DIHE)=511.105 E(IMPR)=115.740 E(VDW )=1454.422 E(ELEC)=-20114.501 | | E(HARM)=1193.561 E(CDIH)=9.487 E(NCS )=0.000 E(NOE )=23.797 | | 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 150 steps ----------------------- | E(kin)+E(total)=822.515 E(kin)=303.041 temperature=21.367 | | Etotal =621.685 grad(E)=1.389 E(BOND)=129.678 E(ANGL)=107.996 | | E(DIHE)=7.088 E(IMPR)=8.169 E(VDW )=49.331 E(ELEC)=208.260 | | E(HARM)=273.987 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=3.842 | | 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 635580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7474.339 E(kin)=5992.442 temperature=422.521 | | Etotal =-13466.782 grad(E)=29.227 E(BOND)=1961.995 E(ANGL)=1379.970 | | E(DIHE)=500.022 E(IMPR)=121.995 E(VDW )=1514.432 E(ELEC)=-20156.859 | | E(HARM)=1166.683 E(CDIH)=14.765 E(NCS )=0.000 E(NOE )=30.216 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7359.573 E(kin)=5696.756 temperature=401.673 | | Etotal =-13056.329 grad(E)=30.976 E(BOND)=2170.550 E(ANGL)=1503.165 | | E(DIHE)=515.334 E(IMPR)=124.314 E(VDW )=1496.631 E(ELEC)=-20145.192 | | E(HARM)=1243.833 E(CDIH)=9.814 E(NCS )=0.000 E(NOE )=25.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.431 E(kin)=89.591 temperature=6.317 | | Etotal =111.029 grad(E)=0.635 E(BOND)=67.262 E(ANGL)=50.793 | | E(DIHE)=4.899 E(IMPR)=3.120 E(VDW )=46.163 E(ELEC)=80.763 | | E(HARM)=35.591 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=2.972 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7612.579 E(kin)=5560.767 temperature=392.084 | | Etotal =-13173.346 grad(E)=30.676 E(BOND)=2133.147 E(ANGL)=1480.811 | | E(DIHE)=512.162 E(IMPR)=117.883 E(VDW )=1464.974 E(ELEC)=-20122.174 | | E(HARM)=1206.129 E(CDIH)=9.569 E(NCS )=0.000 E(NOE )=24.153 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=727.383 E(kin)=277.573 temperature=19.571 | | Etotal =545.450 grad(E)=1.256 E(BOND)=119.204 E(ANGL)=97.770 | | E(DIHE)=6.858 E(IMPR)=8.141 E(VDW )=51.884 E(ELEC)=185.301 | | E(HARM)=238.940 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=3.696 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23208 -22.32547 -2.88375 velocity [A/ps] : -0.01532 0.04048 0.03160 ang. mom. [amu A/ps] : -80870.58916-144515.91069 118659.34781 kin. ener. [Kcal/mol] : 0.81648 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: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1876 atoms have been selected out of 4758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23208 -22.32547 -2.88375 velocity [A/ps] : -0.02875 -0.00409 -0.02305 ang. mom. [amu A/ps] : 100039.22936 119414.00454 55007.94283 kin. ener. [Kcal/mol] : 0.39079 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23208 -22.32547 -2.88375 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)=-7614.947 E(kin)=7018.518 temperature=494.869 | | Etotal =-14633.464 grad(E)=28.692 E(BOND)=1961.995 E(ANGL)=1379.970 | | E(DIHE)=500.022 E(IMPR)=121.995 E(VDW )=1514.432 E(ELEC)=-20156.859 | | E(HARM)=0.000 E(CDIH)=14.765 E(NCS )=0.000 E(NOE )=30.216 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4104.499 E(kin)=6880.156 temperature=485.113 | | Etotal =-10984.655 grad(E)=35.570 E(BOND)=2741.669 E(ANGL)=1872.108 | | E(DIHE)=529.035 E(IMPR)=154.185 E(VDW )=1287.320 E(ELEC)=-19333.409 | | E(HARM)=1718.597 E(CDIH)=11.812 E(NCS )=0.000 E(NOE )=34.028 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5621.843 E(kin)=6513.147 temperature=459.236 | | Etotal =-12134.990 grad(E)=33.578 E(BOND)=2443.373 E(ANGL)=1719.763 | | E(DIHE)=517.102 E(IMPR)=126.135 E(VDW )=1461.406 E(ELEC)=-19760.800 | | E(HARM)=1318.369 E(CDIH)=10.756 E(NCS )=0.000 E(NOE )=28.906 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1161.491 E(kin)=254.037 temperature=17.912 | | Etotal =1035.458 grad(E)=1.666 E(BOND)=165.239 E(ANGL)=131.231 | | E(DIHE)=6.756 E(IMPR)=13.963 E(VDW )=113.521 E(ELEC)=313.286 | | E(HARM)=571.444 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=5.090 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4271.574 E(kin)=7122.337 temperature=502.189 | | Etotal =-11393.911 grad(E)=35.771 E(BOND)=2687.500 E(ANGL)=1901.188 | | E(DIHE)=527.199 E(IMPR)=141.573 E(VDW )=1509.267 E(ELEC)=-19656.412 | | E(HARM)=1448.921 E(CDIH)=14.374 E(NCS )=0.000 E(NOE )=32.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4083.841 E(kin)=7126.351 temperature=502.472 | | Etotal =-11210.192 grad(E)=35.533 E(BOND)=2662.284 E(ANGL)=1888.357 | | E(DIHE)=532.346 E(IMPR)=144.882 E(VDW )=1402.137 E(ELEC)=-19404.012 | | E(HARM)=1527.177 E(CDIH)=12.003 E(NCS )=0.000 E(NOE )=24.634 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.462 E(kin)=107.408 temperature=7.573 | | Etotal =154.315 grad(E)=0.622 E(BOND)=88.977 E(ANGL)=50.401 | | E(DIHE)=3.869 E(IMPR)=6.645 E(VDW )=64.169 E(ELEC)=117.436 | | E(HARM)=73.132 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=4.426 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4852.842 E(kin)=6819.749 temperature=480.854 | | Etotal =-11672.591 grad(E)=34.556 E(BOND)=2552.829 E(ANGL)=1804.060 | | E(DIHE)=524.724 E(IMPR)=135.508 E(VDW )=1431.772 E(ELEC)=-19582.406 | | E(HARM)=1422.773 E(CDIH)=11.380 E(NCS )=0.000 E(NOE )=26.770 | | E(COUP)=0.000 E(CARB)=0.000 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)=1126.817 E(kin)=363.373 temperature=25.621 | | Etotal =872.815 grad(E)=1.593 E(BOND)=172.020 E(ANGL)=130.333 | | E(DIHE)=9.402 E(IMPR)=14.402 E(VDW )=96.853 E(ELEC)=296.301 | | E(HARM)=420.533 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=5.226 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4215.587 E(kin)=7024.904 temperature=495.319 | | Etotal =-11240.491 grad(E)=35.281 E(BOND)=2620.505 E(ANGL)=1930.836 | | E(DIHE)=520.754 E(IMPR)=148.880 E(VDW )=1432.018 E(ELEC)=-19473.258 | | E(HARM)=1537.763 E(CDIH)=7.768 E(NCS )=0.000 E(NOE )=34.243 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4340.374 E(kin)=7078.217 temperature=499.078 | | Etotal =-11418.591 grad(E)=35.141 E(BOND)=2606.234 E(ANGL)=1873.142 | | E(DIHE)=521.861 E(IMPR)=137.624 E(VDW )=1492.276 E(ELEC)=-19591.798 | | E(HARM)=1500.420 E(CDIH)=13.057 E(NCS )=0.000 E(NOE )=28.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.618 E(kin)=90.913 temperature=6.410 | | Etotal =119.181 grad(E)=0.448 E(BOND)=61.681 E(ANGL)=52.998 | | E(DIHE)=2.891 E(IMPR)=3.457 E(VDW )=32.811 E(ELEC)=54.355 | | E(HARM)=25.641 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=5.476 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4682.019 E(kin)=6905.905 temperature=486.929 | | Etotal =-11587.924 grad(E)=34.751 E(BOND)=2570.630 E(ANGL)=1827.087 | | E(DIHE)=523.770 E(IMPR)=136.214 E(VDW )=1451.940 E(ELEC)=-19585.537 | | E(HARM)=1448.655 E(CDIH)=11.939 E(NCS )=0.000 E(NOE )=27.378 | | 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 150 steps ----------------------- | E(kin)+E(total)=952.055 E(kin)=325.004 temperature=22.916 | | Etotal =725.908 grad(E)=1.354 E(BOND)=147.069 E(ANGL)=115.418 | | E(DIHE)=7.971 E(IMPR)=11.969 E(VDW )=86.175 E(ELEC)=243.996 | | E(HARM)=345.627 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=5.380 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4386.425 E(kin)=7219.639 temperature=509.050 | | Etotal =-11606.065 grad(E)=34.402 E(BOND)=2442.264 E(ANGL)=1845.885 | | E(DIHE)=527.852 E(IMPR)=143.238 E(VDW )=1503.970 E(ELEC)=-19604.031 | | E(HARM)=1493.113 E(CDIH)=13.468 E(NCS )=0.000 E(NOE )=28.177 | | 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)=-4236.244 E(kin)=7124.012 temperature=502.307 | | Etotal =-11360.256 grad(E)=35.175 E(BOND)=2617.485 E(ANGL)=1862.771 | | E(DIHE)=526.217 E(IMPR)=140.933 E(VDW )=1437.965 E(ELEC)=-19540.553 | | E(HARM)=1549.382 E(CDIH)=15.093 E(NCS )=0.000 E(NOE )=30.450 | | 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)=67.614 E(kin)=71.089 temperature=5.012 | | Etotal =113.837 grad(E)=0.440 E(BOND)=79.931 E(ANGL)=38.911 | | E(DIHE)=5.803 E(IMPR)=8.580 E(VDW )=23.500 E(ELEC)=82.851 | | E(HARM)=27.526 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=4.221 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4570.576 E(kin)=6960.432 temperature=490.773 | | Etotal =-11531.007 grad(E)=34.857 E(BOND)=2582.344 E(ANGL)=1836.008 | | E(DIHE)=524.382 E(IMPR)=137.394 E(VDW )=1448.446 E(ELEC)=-19574.291 | | E(HARM)=1473.837 E(CDIH)=12.727 E(NCS )=0.000 E(NOE )=28.146 | | 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 200 steps ----------------------- | E(kin)+E(total)=847.472 E(kin)=299.004 temperature=21.082 | | Etotal =638.878 grad(E)=1.207 E(BOND)=135.022 E(ANGL)=102.996 | | E(DIHE)=7.563 E(IMPR)=11.403 E(VDW )=75.791 E(ELEC)=216.208 | | E(HARM)=302.796 E(CDIH)=4.111 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 velocity [A/ps] : -0.02148 -0.02814 -0.03719 ang. mom. [amu A/ps] : 77259.02212 -47263.77939-209522.20041 kin. ener. [Kcal/mol] : 0.74948 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: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4758 SELRPN: 0 atoms have been selected out of 4758 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 velocity [A/ps] : -0.09315 0.03956 0.05333 ang. mom. [amu A/ps] : -76118.72765 62634.34721-223543.84459 kin. ener. [Kcal/mol] : 3.72023 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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 12478 exclusions, 4287 interactions(1-4) and 8191 GB exclusions NBONDS: found 634460 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)=-5044.760 E(kin)=6998.713 temperature=493.472 | | Etotal =-12043.473 grad(E)=33.843 E(BOND)=2442.264 E(ANGL)=1845.885 | | E(DIHE)=1583.557 E(IMPR)=143.238 E(VDW )=1503.970 E(ELEC)=-19604.031 | | E(HARM)=0.000 E(CDIH)=13.468 E(NCS )=0.000 E(NOE )=28.177 | | 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 634330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3918.729 E(kin)=7043.246 temperature=496.612 | | Etotal =-10961.975 grad(E)=35.129 E(BOND)=2587.605 E(ANGL)=2098.351 | | E(DIHE)=1442.565 E(IMPR)=177.135 E(VDW )=1064.173 E(ELEC)=-18368.948 | | E(HARM)=0.000 E(CDIH)=8.477 E(NCS )=0.000 E(NOE )=28.668 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4474.435 E(kin)=6953.079 temperature=490.255 | | Etotal =-11427.514 grad(E)=34.486 E(BOND)=2592.427 E(ANGL)=1959.718 | | E(DIHE)=1495.304 E(IMPR)=163.428 E(VDW )=1407.908 E(ELEC)=-19088.445 | | E(HARM)=0.000 E(CDIH)=14.174 E(NCS )=0.000 E(NOE )=27.973 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=351.023 E(kin)=53.556 temperature=3.776 | | Etotal =348.696 grad(E)=0.454 E(BOND)=73.818 E(ANGL)=76.400 | | E(DIHE)=38.968 E(IMPR)=12.107 E(VDW )=153.193 E(ELEC)=394.954 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=3.550 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3264.517 E(kin)=6987.440 temperature=492.678 | | Etotal =-10251.957 grad(E)=36.407 E(BOND)=2675.019 E(ANGL)=2243.183 | | E(DIHE)=1464.108 E(IMPR)=170.368 E(VDW )=605.125 E(ELEC)=-17463.348 | | E(HARM)=0.000 E(CDIH)=17.262 E(NCS )=0.000 E(NOE )=36.327 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3601.427 E(kin)=7011.795 temperature=494.395 | | Etotal =-10613.222 grad(E)=35.452 E(BOND)=2651.624 E(ANGL)=2152.789 | | E(DIHE)=1455.626 E(IMPR)=180.709 E(VDW )=782.733 E(ELEC)=-17881.812 | | E(HARM)=0.000 E(CDIH)=13.642 E(NCS )=0.000 E(NOE )=31.466 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=191.800 E(kin)=55.316 temperature=3.900 | | Etotal =204.618 grad(E)=0.470 E(BOND)=49.748 E(ANGL)=52.588 | | E(DIHE)=11.027 E(IMPR)=11.526 E(VDW )=131.476 E(ELEC)=270.219 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=5.987 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4037.931 E(kin)=6982.437 temperature=492.325 | | Etotal =-11020.368 grad(E)=34.969 E(BOND)=2622.026 E(ANGL)=2056.253 | | E(DIHE)=1475.465 E(IMPR)=172.068 E(VDW )=1095.321 E(ELEC)=-18485.129 | | E(HARM)=0.000 E(CDIH)=13.908 E(NCS )=0.000 E(NOE )=29.720 | | E(COUP)=0.000 E(CARB)=0.000 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)=520.133 E(kin)=61.854 temperature=4.361 | | Etotal =497.490 grad(E)=0.669 E(BOND)=69.556 E(ANGL)=116.706 | | E(DIHE)=34.837 E(IMPR)=14.642 E(VDW )=343.639 E(ELEC)=691.733 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=5.222 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3061.667 E(kin)=6939.375 temperature=489.289 | | Etotal =-10001.042 grad(E)=37.039 E(BOND)=2674.197 E(ANGL)=2297.972 | | E(DIHE)=1459.408 E(IMPR)=188.642 E(VDW )=457.070 E(ELEC)=-17122.607 | | E(HARM)=0.000 E(CDIH)=19.649 E(NCS )=0.000 E(NOE )=24.626 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3139.038 E(kin)=7067.983 temperature=498.357 | | Etotal =-10207.022 grad(E)=35.997 E(BOND)=2704.635 E(ANGL)=2176.160 | | E(DIHE)=1474.170 E(IMPR)=186.428 E(VDW )=501.909 E(ELEC)=-17297.056 | | E(HARM)=0.000 E(CDIH)=13.721 E(NCS )=0.000 E(NOE )=33.012 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.779 E(kin)=73.187 temperature=5.160 | | Etotal =82.996 grad(E)=0.615 E(BOND)=50.519 E(ANGL)=56.010 | | E(DIHE)=9.608 E(IMPR)=7.763 E(VDW )=61.731 E(ELEC)=111.096 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=5.300 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3738.300 E(kin)=7010.952 temperature=494.335 | | Etotal =-10749.253 grad(E)=35.312 E(BOND)=2649.562 E(ANGL)=2096.222 | | E(DIHE)=1475.033 E(IMPR)=176.855 E(VDW )=897.517 E(ELEC)=-18089.104 | | E(HARM)=0.000 E(CDIH)=13.846 E(NCS )=0.000 E(NOE )=30.817 | | 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 150 steps ----------------------- | E(kin)+E(total)=600.538 E(kin)=77.216 temperature=5.444 | | Etotal =560.625 grad(E)=0.812 E(BOND)=74.784 E(ANGL)=115.416 | | E(DIHE)=28.987 E(IMPR)=14.451 E(VDW )=397.804 E(ELEC)=797.985 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=5.473 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2885.018 E(kin)=6960.998 temperature=490.813 | | Etotal =-9846.015 grad(E)=37.038 E(BOND)=2773.094 E(ANGL)=2296.251 | | E(DIHE)=1496.593 E(IMPR)=228.635 E(VDW )=462.331 E(ELEC)=-17133.752 | | E(HARM)=0.000 E(CDIH)=13.201 E(NCS )=0.000 E(NOE )=17.631 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2962.486 E(kin)=7070.045 temperature=498.502 | | Etotal =-10032.530 grad(E)=36.282 E(BOND)=2735.763 E(ANGL)=2219.849 | | E(DIHE)=1473.171 E(IMPR)=212.416 E(VDW )=455.882 E(ELEC)=-17168.979 | | E(HARM)=0.000 E(CDIH)=15.159 E(NCS )=0.000 E(NOE )=24.209 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.237 E(kin)=77.329 temperature=5.452 | | Etotal =83.045 grad(E)=0.624 E(BOND)=51.096 E(ANGL)=65.472 | | E(DIHE)=14.211 E(IMPR)=7.851 E(VDW )=30.612 E(ELEC)=48.951 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=3.879 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3544.347 E(kin)=7025.725 temperature=495.377 | | Etotal =-10570.072 grad(E)=35.554 E(BOND)=2671.112 E(ANGL)=2127.129 | | E(DIHE)=1474.568 E(IMPR)=185.745 E(VDW )=787.108 E(ELEC)=-17859.073 | | E(HARM)=0.000 E(CDIH)=14.174 E(NCS )=0.000 E(NOE )=29.165 | | 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 200 steps ----------------------- | E(kin)+E(total)=619.380 E(kin)=81.372 temperature=5.737 | | Etotal =577.726 grad(E)=0.877 E(BOND)=78.996 E(ANGL)=118.017 | | E(DIHE)=26.102 E(IMPR)=20.227 E(VDW )=394.323 E(ELEC)=798.077 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=5.867 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-2869.194 E(kin)=7124.425 temperature=502.336 | | Etotal =-9993.619 grad(E)=35.638 E(BOND)=2680.989 E(ANGL)=2203.545 | | E(DIHE)=1510.377 E(IMPR)=210.612 E(VDW )=418.336 E(ELEC)=-17077.175 | | E(HARM)=0.000 E(CDIH)=12.379 E(NCS )=0.000 E(NOE )=47.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2892.627 E(kin)=7090.904 temperature=499.973 | | Etotal =-9983.531 grad(E)=36.330 E(BOND)=2729.118 E(ANGL)=2235.199 | | E(DIHE)=1492.155 E(IMPR)=216.786 E(VDW )=460.695 E(ELEC)=-17162.728 | | E(HARM)=0.000 E(CDIH)=12.399 E(NCS )=0.000 E(NOE )=32.845 | | 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)=30.885 E(kin)=84.461 temperature=5.955 | | Etotal =92.065 grad(E)=0.746 E(BOND)=64.415 E(ANGL)=61.883 | | E(DIHE)=8.850 E(IMPR)=4.783 E(VDW )=52.663 E(ELEC)=74.370 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=6.625 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-3414.003 E(kin)=7038.761 temperature=496.296 | | Etotal =-10452.764 grad(E)=35.710 E(BOND)=2682.713 E(ANGL)=2148.743 | | E(DIHE)=1478.085 E(IMPR)=191.953 E(VDW )=721.825 E(ELEC)=-17719.804 | | E(HARM)=0.000 E(CDIH)=13.819 E(NCS )=0.000 E(NOE )=29.901 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=612.416 E(kin)=86.044 temperature=6.067 | | Etotal =568.993 grad(E)=0.907 E(BOND)=79.753 E(ANGL)=117.375 | | E(DIHE)=24.702 E(IMPR)=22.047 E(VDW )=376.822 E(ELEC)=766.963 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=6.203 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2718.897 E(kin)=7049.960 temperature=497.086 | | Etotal =-9768.857 grad(E)=35.939 E(BOND)=2804.170 E(ANGL)=2196.024 | | E(DIHE)=1491.163 E(IMPR)=212.406 E(VDW )=468.822 E(ELEC)=-16981.809 | | E(HARM)=0.000 E(CDIH)=8.863 E(NCS )=0.000 E(NOE )=31.504 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2812.144 E(kin)=7070.663 temperature=498.546 | | Etotal =-9882.808 grad(E)=36.445 E(BOND)=2729.304 E(ANGL)=2238.890 | | E(DIHE)=1486.100 E(IMPR)=210.380 E(VDW )=448.571 E(ELEC)=-17044.317 | | E(HARM)=0.000 E(CDIH)=15.706 E(NCS )=0.000 E(NOE )=32.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.819 E(kin)=71.781 temperature=5.061 | | Etotal =89.714 grad(E)=0.641 E(BOND)=54.916 E(ANGL)=51.618 | | E(DIHE)=12.446 E(IMPR)=5.292 E(VDW )=23.144 E(ELEC)=41.693 | | E(HARM)=0.000 E(CDIH)=8.112 E(NCS )=0.000 E(NOE )=8.333 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-3313.693 E(kin)=7044.078 temperature=496.671 | | Etotal =-10357.771 grad(E)=35.832 E(BOND)=2690.479 E(ANGL)=2163.767 | | E(DIHE)=1479.421 E(IMPR)=195.025 E(VDW )=676.283 E(ELEC)=-17607.223 | | E(HARM)=0.000 E(CDIH)=14.133 E(NCS )=0.000 E(NOE )=30.344 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=602.533 E(kin)=84.674 temperature=5.970 | | Etotal =562.365 grad(E)=0.911 E(BOND)=78.132 E(ANGL)=114.252 | | E(DIHE)=23.308 E(IMPR)=21.375 E(VDW )=358.871 E(ELEC)=744.215 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=6.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2660.719 E(kin)=7125.647 temperature=502.422 | | Etotal =-9786.366 grad(E)=36.367 E(BOND)=2784.882 E(ANGL)=2170.198 | | E(DIHE)=1472.276 E(IMPR)=222.846 E(VDW )=348.515 E(ELEC)=-16832.629 | | E(HARM)=0.000 E(CDIH)=16.100 E(NCS )=0.000 E(NOE )=31.446 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2679.301 E(kin)=7088.763 temperature=499.822 | | Etotal =-9768.065 grad(E)=36.543 E(BOND)=2741.106 E(ANGL)=2279.304 | | E(DIHE)=1488.911 E(IMPR)=215.226 E(VDW )=432.763 E(ELEC)=-16972.448 | | E(HARM)=0.000 E(CDIH)=14.396 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.291 E(kin)=46.119 temperature=3.252 | | Etotal =49.212 grad(E)=0.270 E(BOND)=49.492 E(ANGL)=59.009 | | E(DIHE)=9.305 E(IMPR)=7.907 E(VDW )=29.743 E(ELEC)=55.486 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=4.124 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-3223.066 E(kin)=7050.462 temperature=497.121 | | Etotal =-10273.527 grad(E)=35.934 E(BOND)=2697.711 E(ANGL)=2180.273 | | E(DIHE)=1480.777 E(IMPR)=197.910 E(VDW )=641.494 E(ELEC)=-17516.541 | | E(HARM)=0.000 E(CDIH)=14.171 E(NCS )=0.000 E(NOE )=30.677 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=600.455 E(kin)=81.816 temperature=5.769 | | Etotal =560.360 grad(E)=0.885 E(BOND)=76.787 E(ANGL)=115.416 | | E(DIHE)=22.114 E(IMPR)=21.225 E(VDW )=343.188 E(ELEC)=724.232 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=6.430 | | 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 602599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2680.676 E(kin)=7053.625 temperature=497.344 | | Etotal =-9734.300 grad(E)=36.049 E(BOND)=2802.557 E(ANGL)=2198.391 | | E(DIHE)=1464.265 E(IMPR)=211.538 E(VDW )=409.474 E(ELEC)=-16871.782 | | E(HARM)=0.000 E(CDIH)=20.560 E(NCS )=0.000 E(NOE )=30.697 | | 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)=-2655.063 E(kin)=7090.662 temperature=499.956 | | Etotal =-9745.725 grad(E)=36.517 E(BOND)=2755.666 E(ANGL)=2257.104 | | E(DIHE)=1467.171 E(IMPR)=209.863 E(VDW )=388.813 E(ELEC)=-16873.644 | | E(HARM)=0.000 E(CDIH)=17.353 E(NCS )=0.000 E(NOE )=31.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.764 E(kin)=62.159 temperature=4.383 | | Etotal =70.848 grad(E)=0.325 E(BOND)=63.618 E(ANGL)=46.229 | | E(DIHE)=11.225 E(IMPR)=7.921 E(VDW )=16.436 E(ELEC)=55.240 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=7.657 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3152.065 E(kin)=7055.487 temperature=497.475 | | Etotal =-10207.552 grad(E)=36.007 E(BOND)=2704.955 E(ANGL)=2189.876 | | E(DIHE)=1479.076 E(IMPR)=199.405 E(VDW )=609.909 E(ELEC)=-17436.179 | | E(HARM)=0.000 E(CDIH)=14.569 E(NCS )=0.000 E(NOE )=30.836 | | E(COUP)=0.000 E(CARB)=0.000 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)=592.438 E(kin)=80.727 temperature=5.692 | | Etotal =553.036 grad(E)=0.858 E(BOND)=77.669 E(ANGL)=112.109 | | E(DIHE)=21.538 E(IMPR)=20.437 E(VDW )=331.773 E(ELEC)=710.307 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=6.609 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2601.770 E(kin)=7103.121 temperature=500.834 | | Etotal =-9704.891 grad(E)=36.382 E(BOND)=2818.475 E(ANGL)=2222.560 | | E(DIHE)=1455.996 E(IMPR)=220.569 E(VDW )=333.893 E(ELEC)=-16803.312 | | E(HARM)=0.000 E(CDIH)=13.930 E(NCS )=0.000 E(NOE )=32.997 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2597.992 E(kin)=7084.447 temperature=499.517 | | Etotal =-9682.439 grad(E)=36.533 E(BOND)=2741.797 E(ANGL)=2281.194 | | E(DIHE)=1458.864 E(IMPR)=211.879 E(VDW )=411.413 E(ELEC)=-16836.397 | | E(HARM)=0.000 E(CDIH)=16.673 E(NCS )=0.000 E(NOE )=32.137 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.608 E(kin)=54.854 temperature=3.868 | | Etotal =61.911 grad(E)=0.426 E(BOND)=55.224 E(ANGL)=45.955 | | E(DIHE)=8.953 E(IMPR)=9.742 E(VDW )=27.459 E(ELEC)=51.001 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=3.597 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-3090.502 E(kin)=7058.705 temperature=497.702 | | Etotal =-10149.206 grad(E)=36.065 E(BOND)=2709.049 E(ANGL)=2200.023 | | E(DIHE)=1476.830 E(IMPR)=200.791 E(VDW )=587.854 E(ELEC)=-17369.536 | | E(HARM)=0.000 E(CDIH)=14.802 E(NCS )=0.000 E(NOE )=30.981 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=585.196 E(kin)=78.803 temperature=5.556 | | Etotal =547.289 grad(E)=0.837 E(BOND)=76.388 E(ANGL)=110.590 | | E(DIHE)=21.485 E(IMPR)=19.929 E(VDW )=319.089 E(ELEC)=695.913 | | E(HARM)=0.000 E(CDIH)=5.033 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 599555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2620.844 E(kin)=7115.996 temperature=501.742 | | Etotal =-9736.841 grad(E)=36.513 E(BOND)=2789.365 E(ANGL)=2234.220 | | E(DIHE)=1493.361 E(IMPR)=219.621 E(VDW )=363.564 E(ELEC)=-16883.428 | | E(HARM)=0.000 E(CDIH)=7.611 E(NCS )=0.000 E(NOE )=38.846 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2605.200 E(kin)=7094.269 temperature=500.210 | | Etotal =-9699.469 grad(E)=36.470 E(BOND)=2735.089 E(ANGL)=2237.264 | | E(DIHE)=1483.558 E(IMPR)=214.304 E(VDW )=374.544 E(ELEC)=-16791.504 | | E(HARM)=0.000 E(CDIH)=13.128 E(NCS )=0.000 E(NOE )=34.148 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.423 E(kin)=53.737 temperature=3.789 | | Etotal =54.579 grad(E)=0.366 E(BOND)=47.691 E(ANGL)=59.116 | | E(DIHE)=9.662 E(IMPR)=6.656 E(VDW )=14.337 E(ELEC)=47.857 | | E(HARM)=0.000 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=6.714 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-3041.972 E(kin)=7062.261 temperature=497.953 | | Etotal =-10104.232 grad(E)=36.106 E(BOND)=2711.653 E(ANGL)=2203.747 | | E(DIHE)=1477.503 E(IMPR)=202.142 E(VDW )=566.523 E(ELEC)=-17311.733 | | E(HARM)=0.000 E(CDIH)=14.635 E(NCS )=0.000 E(NOE )=31.298 | | 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 500 steps ----------------------- | E(kin)+E(total)=573.962 E(kin)=77.405 temperature=5.458 | | Etotal =536.726 grad(E)=0.812 E(BOND)=74.432 E(ANGL)=107.152 | | E(DIHE)=20.709 E(IMPR)=19.450 E(VDW )=309.438 E(ELEC)=682.763 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=6.465 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2782.722 E(kin)=7069.352 temperature=498.453 | | Etotal =-9852.074 grad(E)=36.704 E(BOND)=2783.987 E(ANGL)=2243.521 | | E(DIHE)=1466.400 E(IMPR)=214.569 E(VDW )=481.338 E(ELEC)=-17081.333 | | E(HARM)=0.000 E(CDIH)=10.222 E(NCS )=0.000 E(NOE )=29.223 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2664.835 E(kin)=7111.887 temperature=501.452 | | Etotal =-9776.722 grad(E)=36.323 E(BOND)=2727.213 E(ANGL)=2239.076 | | E(DIHE)=1476.528 E(IMPR)=215.393 E(VDW )=462.942 E(ELEC)=-16944.097 | | E(HARM)=0.000 E(CDIH)=14.620 E(NCS )=0.000 E(NOE )=31.604 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.521 E(kin)=54.220 temperature=3.823 | | Etotal =88.249 grad(E)=0.391 E(BOND)=44.733 E(ANGL)=42.899 | | E(DIHE)=11.151 E(IMPR)=6.076 E(VDW )=37.166 E(ELEC)=73.839 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=4.506 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3007.686 E(kin)=7066.772 temperature=498.271 | | Etotal =-10074.459 grad(E)=36.125 E(BOND)=2713.067 E(ANGL)=2206.959 | | E(DIHE)=1477.414 E(IMPR)=203.346 E(VDW )=557.107 E(ELEC)=-17278.311 | | E(HARM)=0.000 E(CDIH)=14.634 E(NCS )=0.000 E(NOE )=31.325 | | E(COUP)=0.000 E(CARB)=0.000 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)=558.167 E(kin)=76.926 temperature=5.424 | | Etotal =521.017 grad(E)=0.786 E(BOND)=72.376 E(ANGL)=103.480 | | E(DIHE)=20.031 E(IMPR)=19.021 E(VDW )=296.748 E(ELEC)=659.888 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=6.313 | | 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 601841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2808.579 E(kin)=7129.003 temperature=502.659 | | Etotal =-9937.582 grad(E)=35.925 E(BOND)=2665.675 E(ANGL)=2293.929 | | E(DIHE)=1445.108 E(IMPR)=214.273 E(VDW )=523.246 E(ELEC)=-17120.550 | | E(HARM)=0.000 E(CDIH)=11.859 E(NCS )=0.000 E(NOE )=28.879 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2830.606 E(kin)=7095.328 temperature=500.285 | | Etotal =-9925.934 grad(E)=36.065 E(BOND)=2703.922 E(ANGL)=2225.799 | | E(DIHE)=1452.840 E(IMPR)=215.238 E(VDW )=491.578 E(ELEC)=-17056.006 | | E(HARM)=0.000 E(CDIH)=13.486 E(NCS )=0.000 E(NOE )=27.209 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.046 E(kin)=50.549 temperature=3.564 | | Etotal =53.690 grad(E)=0.445 E(BOND)=47.311 E(ANGL)=45.117 | | E(DIHE)=9.053 E(IMPR)=6.965 E(VDW )=28.996 E(ELEC)=41.565 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=5.322 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-2992.930 E(kin)=7069.152 temperature=498.439 | | Etotal =-10062.082 grad(E)=36.120 E(BOND)=2712.305 E(ANGL)=2208.529 | | E(DIHE)=1475.366 E(IMPR)=204.337 E(VDW )=551.646 E(ELEC)=-17259.786 | | E(HARM)=0.000 E(CDIH)=14.538 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 600 steps ----------------------- | E(kin)+E(total)=536.669 E(kin)=75.497 temperature=5.323 | | Etotal =500.762 grad(E)=0.763 E(BOND)=70.673 E(ANGL)=100.063 | | E(DIHE)=20.513 E(IMPR)=18.614 E(VDW )=284.814 E(ELEC)=634.889 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=6.339 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2842.106 E(kin)=7025.260 temperature=495.344 | | Etotal =-9867.366 grad(E)=36.199 E(BOND)=2745.964 E(ANGL)=2230.275 | | E(DIHE)=1449.436 E(IMPR)=220.087 E(VDW )=498.654 E(ELEC)=-17064.262 | | E(HARM)=0.000 E(CDIH)=21.863 E(NCS )=0.000 E(NOE )=30.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2795.843 E(kin)=7093.595 temperature=500.162 | | Etotal =-9889.438 grad(E)=36.014 E(BOND)=2686.246 E(ANGL)=2256.420 | | E(DIHE)=1443.665 E(IMPR)=218.188 E(VDW )=533.304 E(ELEC)=-17072.943 | | E(HARM)=0.000 E(CDIH)=15.816 E(NCS )=0.000 E(NOE )=29.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.765 E(kin)=50.379 temperature=3.552 | | Etotal =58.257 grad(E)=0.213 E(BOND)=49.138 E(ANGL)=43.019 | | E(DIHE)=8.583 E(IMPR)=4.932 E(VDW )=16.163 E(ELEC)=33.504 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=6.386 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-2977.769 E(kin)=7071.032 temperature=498.572 | | Etotal =-10048.801 grad(E)=36.112 E(BOND)=2710.301 E(ANGL)=2212.213 | | E(DIHE)=1472.928 E(IMPR)=205.403 E(VDW )=550.235 E(ELEC)=-17245.414 | | E(HARM)=0.000 E(CDIH)=14.636 E(NCS )=0.000 E(NOE )=30.897 | | E(COUP)=0.000 E(CARB)=0.000 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)=518.372 E(kin)=74.155 temperature=5.229 | | Etotal =483.581 grad(E)=0.736 E(BOND)=69.602 E(ANGL)=97.712 | | E(DIHE)=21.574 E(IMPR)=18.312 E(VDW )=273.721 E(ELEC)=612.081 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=6.350 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2633.788 E(kin)=7057.075 temperature=497.587 | | Etotal =-9690.863 grad(E)=36.020 E(BOND)=2643.759 E(ANGL)=2340.801 | | E(DIHE)=1460.249 E(IMPR)=223.273 E(VDW )=516.840 E(ELEC)=-16914.891 | | E(HARM)=0.000 E(CDIH)=9.782 E(NCS )=0.000 E(NOE )=29.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2747.204 E(kin)=7065.125 temperature=498.155 | | Etotal =-9812.328 grad(E)=35.973 E(BOND)=2692.712 E(ANGL)=2249.136 | | E(DIHE)=1465.018 E(IMPR)=211.056 E(VDW )=476.194 E(ELEC)=-16951.576 | | E(HARM)=0.000 E(CDIH)=15.472 E(NCS )=0.000 E(NOE )=29.660 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.268 E(kin)=37.345 temperature=2.633 | | Etotal =67.021 grad(E)=0.276 E(BOND)=41.302 E(ANGL)=39.579 | | E(DIHE)=15.050 E(IMPR)=6.127 E(VDW )=26.752 E(ELEC)=39.302 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=3.662 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-2961.300 E(kin)=7070.610 temperature=498.542 | | Etotal =-10031.911 grad(E)=36.102 E(BOND)=2709.044 E(ANGL)=2214.850 | | E(DIHE)=1472.363 E(IMPR)=205.807 E(VDW )=544.946 E(ELEC)=-17224.425 | | E(HARM)=0.000 E(CDIH)=14.696 E(NCS )=0.000 E(NOE )=30.808 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=503.212 E(kin)=72.167 temperature=5.088 | | Etotal =470.294 grad(E)=0.714 E(BOND)=68.123 E(ANGL)=95.226 | | E(DIHE)=21.272 E(IMPR)=17.781 E(VDW )=264.549 E(ELEC)=594.743 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=6.205 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 608913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2671.190 E(kin)=7065.693 temperature=498.195 | | Etotal =-9736.882 grad(E)=35.902 E(BOND)=2692.020 E(ANGL)=2301.640 | | E(DIHE)=1470.734 E(IMPR)=215.031 E(VDW )=443.444 E(ELEC)=-16915.408 | | E(HARM)=0.000 E(CDIH)=20.178 E(NCS )=0.000 E(NOE )=35.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2642.926 E(kin)=7095.611 temperature=500.305 | | Etotal =-9738.538 grad(E)=36.153 E(BOND)=2710.740 E(ANGL)=2265.866 | | E(DIHE)=1481.730 E(IMPR)=212.926 E(VDW )=434.129 E(ELEC)=-16888.617 | | E(HARM)=0.000 E(CDIH)=14.172 E(NCS )=0.000 E(NOE )=30.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.706 E(kin)=44.672 temperature=3.150 | | Etotal =48.043 grad(E)=0.272 E(BOND)=32.596 E(ANGL)=38.959 | | E(DIHE)=7.822 E(IMPR)=6.936 E(VDW )=29.192 E(ELEC)=27.293 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=4.423 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-2940.075 E(kin)=7072.277 temperature=498.659 | | Etotal =-10012.352 grad(E)=36.106 E(BOND)=2709.158 E(ANGL)=2218.251 | | E(DIHE)=1472.987 E(IMPR)=206.281 E(VDW )=537.558 E(ELEC)=-17202.038 | | E(HARM)=0.000 E(CDIH)=14.661 E(NCS )=0.000 E(NOE )=30.789 | | 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 750 steps ----------------------- | E(kin)+E(total)=492.631 E(kin)=70.942 temperature=5.002 | | Etotal =460.370 grad(E)=0.694 E(BOND)=66.351 E(ANGL)=93.416 | | E(DIHE)=20.782 E(IMPR)=17.362 E(VDW )=257.180 E(ELEC)=580.693 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=6.103 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2778.478 E(kin)=7075.795 temperature=498.907 | | Etotal =-9854.273 grad(E)=36.002 E(BOND)=2754.424 E(ANGL)=2274.137 | | E(DIHE)=1454.335 E(IMPR)=206.418 E(VDW )=435.818 E(ELEC)=-17006.660 | | E(HARM)=0.000 E(CDIH)=12.532 E(NCS )=0.000 E(NOE )=14.722 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2743.894 E(kin)=7105.240 temperature=500.984 | | Etotal =-9849.135 grad(E)=36.074 E(BOND)=2698.511 E(ANGL)=2250.331 | | E(DIHE)=1459.778 E(IMPR)=204.544 E(VDW )=461.460 E(ELEC)=-16961.739 | | E(HARM)=0.000 E(CDIH)=12.534 E(NCS )=0.000 E(NOE )=25.447 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.352 E(kin)=42.766 temperature=3.015 | | Etotal =64.678 grad(E)=0.171 E(BOND)=43.645 E(ANGL)=36.146 | | E(DIHE)=9.030 E(IMPR)=5.988 E(VDW )=33.756 E(ELEC)=39.901 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=7.309 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-2927.814 E(kin)=7074.337 temperature=498.805 | | Etotal =-10002.151 grad(E)=36.104 E(BOND)=2708.492 E(ANGL)=2220.256 | | E(DIHE)=1472.162 E(IMPR)=206.173 E(VDW )=532.802 E(ELEC)=-17187.019 | | E(HARM)=0.000 E(CDIH)=14.528 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 800 steps ----------------------- | E(kin)+E(total)=479.584 E(kin)=69.973 temperature=4.934 | | Etotal =447.791 grad(E)=0.673 E(BOND)=65.215 E(ANGL)=91.231 | | E(DIHE)=20.499 E(IMPR)=16.883 E(VDW )=249.836 E(ELEC)=565.343 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=6.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2714.065 E(kin)=7090.227 temperature=499.925 | | Etotal =-9804.292 grad(E)=36.296 E(BOND)=2762.351 E(ANGL)=2225.304 | | E(DIHE)=1451.801 E(IMPR)=218.761 E(VDW )=491.618 E(ELEC)=-16997.907 | | E(HARM)=0.000 E(CDIH)=20.212 E(NCS )=0.000 E(NOE )=23.569 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2780.321 E(kin)=7085.149 temperature=499.567 | | Etotal =-9865.470 grad(E)=35.997 E(BOND)=2685.242 E(ANGL)=2230.236 | | E(DIHE)=1459.284 E(IMPR)=219.974 E(VDW )=480.105 E(ELEC)=-16979.316 | | E(HARM)=0.000 E(CDIH)=12.212 E(NCS )=0.000 E(NOE )=26.793 | | 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)=43.282 E(kin)=38.732 temperature=2.731 | | Etotal =59.277 grad(E)=0.183 E(BOND)=36.632 E(ANGL)=32.322 | | E(DIHE)=7.321 E(IMPR)=10.386 E(VDW )=17.112 E(ELEC)=35.642 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=6.731 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2919.138 E(kin)=7074.973 temperature=498.849 | | Etotal =-9994.111 grad(E)=36.097 E(BOND)=2707.124 E(ANGL)=2220.843 | | E(DIHE)=1471.404 E(IMPR)=206.984 E(VDW )=529.702 E(ELEC)=-17174.801 | | E(HARM)=0.000 E(CDIH)=14.392 E(NCS )=0.000 E(NOE )=30.240 | | E(COUP)=0.000 E(CARB)=0.000 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)=466.675 E(kin)=68.578 temperature=4.835 | | Etotal =435.847 grad(E)=0.655 E(BOND)=64.122 E(ANGL)=88.884 | | E(DIHE)=20.195 E(IMPR)=16.887 E(VDW )=242.729 E(ELEC)=550.704 | | E(HARM)=0.000 E(CDIH)=4.874 E(NCS )=0.000 E(NOE )=6.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2829.342 E(kin)=7053.779 temperature=497.355 | | Etotal =-9883.121 grad(E)=35.951 E(BOND)=2676.376 E(ANGL)=2223.282 | | E(DIHE)=1457.877 E(IMPR)=218.879 E(VDW )=500.284 E(ELEC)=-16996.169 | | E(HARM)=0.000 E(CDIH)=13.832 E(NCS )=0.000 E(NOE )=22.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2829.430 E(kin)=7103.856 temperature=500.886 | | Etotal =-9933.286 grad(E)=35.968 E(BOND)=2675.034 E(ANGL)=2215.439 | | E(DIHE)=1450.602 E(IMPR)=212.745 E(VDW )=506.672 E(ELEC)=-17043.677 | | E(HARM)=0.000 E(CDIH)=15.495 E(NCS )=0.000 E(NOE )=34.405 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.400 E(kin)=45.446 temperature=3.204 | | Etotal =55.756 grad(E)=0.184 E(BOND)=37.464 E(ANGL)=31.130 | | E(DIHE)=11.453 E(IMPR)=9.243 E(VDW )=17.608 E(ELEC)=29.054 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=5.658 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-2914.154 E(kin)=7076.578 temperature=498.963 | | Etotal =-9990.732 grad(E)=36.090 E(BOND)=2705.342 E(ANGL)=2220.543 | | E(DIHE)=1470.249 E(IMPR)=207.305 E(VDW )=528.423 E(ELEC)=-17167.517 | | E(HARM)=0.000 E(CDIH)=14.453 E(NCS )=0.000 E(NOE )=30.471 | | E(COUP)=0.000 E(CARB)=0.000 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)=454.173 E(kin)=67.825 temperature=4.782 | | Etotal =424.000 grad(E)=0.639 E(BOND)=63.366 E(ANGL)=86.700 | | E(DIHE)=20.376 E(IMPR)=16.607 E(VDW )=235.986 E(ELEC)=536.074 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=6.434 | | 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 615928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2837.301 E(kin)=7108.860 temperature=501.239 | | Etotal =-9946.162 grad(E)=35.713 E(BOND)=2650.429 E(ANGL)=2213.235 | | E(DIHE)=1447.776 E(IMPR)=201.891 E(VDW )=529.173 E(ELEC)=-17023.568 | | E(HARM)=0.000 E(CDIH)=12.145 E(NCS )=0.000 E(NOE )=22.758 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2801.049 E(kin)=7093.500 temperature=500.156 | | Etotal =-9894.549 grad(E)=35.982 E(BOND)=2678.697 E(ANGL)=2229.427 | | E(DIHE)=1453.612 E(IMPR)=216.037 E(VDW )=513.172 E(ELEC)=-17025.893 | | E(HARM)=0.000 E(CDIH)=12.578 E(NCS )=0.000 E(NOE )=27.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.641 E(kin)=46.513 temperature=3.280 | | Etotal =50.090 grad(E)=0.188 E(BOND)=41.492 E(ANGL)=29.817 | | E(DIHE)=5.531 E(IMPR)=7.960 E(VDW )=26.018 E(ELEC)=33.388 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=4.712 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2908.201 E(kin)=7077.469 temperature=499.025 | | Etotal =-9985.670 grad(E)=36.085 E(BOND)=2703.939 E(ANGL)=2221.010 | | E(DIHE)=1469.373 E(IMPR)=207.764 E(VDW )=527.620 E(ELEC)=-17160.063 | | E(HARM)=0.000 E(CDIH)=14.354 E(NCS )=0.000 E(NOE )=30.332 | | 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 950 steps ----------------------- | E(kin)+E(total)=442.816 E(kin)=66.979 temperature=4.723 | | Etotal =413.410 grad(E)=0.624 E(BOND)=62.689 E(ANGL)=84.688 | | E(DIHE)=20.217 E(IMPR)=16.384 E(VDW )=229.794 E(ELEC)=522.789 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=6.382 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2812.298 E(kin)=7161.380 temperature=504.942 | | Etotal =-9973.678 grad(E)=35.604 E(BOND)=2673.522 E(ANGL)=2226.801 | | E(DIHE)=1436.460 E(IMPR)=216.127 E(VDW )=494.816 E(ELEC)=-17061.525 | | E(HARM)=0.000 E(CDIH)=11.895 E(NCS )=0.000 E(NOE )=28.224 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2813.940 E(kin)=7088.699 temperature=499.817 | | Etotal =-9902.640 grad(E)=35.924 E(BOND)=2667.884 E(ANGL)=2228.235 | | E(DIHE)=1446.994 E(IMPR)=210.341 E(VDW )=469.720 E(ELEC)=-16965.546 | | E(HARM)=0.000 E(CDIH)=11.914 E(NCS )=0.000 E(NOE )=27.819 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.623 E(kin)=46.286 temperature=3.264 | | Etotal =45.389 grad(E)=0.214 E(BOND)=46.085 E(ANGL)=32.292 | | E(DIHE)=9.583 E(IMPR)=9.316 E(VDW )=38.296 E(ELEC)=46.729 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=5.093 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-2903.488 E(kin)=7078.030 temperature=499.065 | | Etotal =-9981.518 grad(E)=36.077 E(BOND)=2702.136 E(ANGL)=2221.372 | | E(DIHE)=1468.254 E(IMPR)=207.893 E(VDW )=524.725 E(ELEC)=-17150.337 | | E(HARM)=0.000 E(CDIH)=14.232 E(NCS )=0.000 E(NOE )=30.206 | | 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 1000 steps ----------------------- | E(kin)+E(total)=432.107 E(kin)=66.144 temperature=4.664 | | Etotal =403.476 grad(E)=0.611 E(BOND)=62.461 E(ANGL)=82.874 | | E(DIHE)=20.413 E(IMPR)=16.114 E(VDW )=224.495 E(ELEC)=511.419 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=6.348 | | 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 616537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2808.391 E(kin)=7064.337 temperature=498.099 | | Etotal =-9872.728 grad(E)=35.812 E(BOND)=2653.845 E(ANGL)=2214.324 | | E(DIHE)=1459.689 E(IMPR)=211.856 E(VDW )=374.682 E(ELEC)=-16825.502 | | E(HARM)=0.000 E(CDIH)=12.702 E(NCS )=0.000 E(NOE )=25.676 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2834.598 E(kin)=7089.960 temperature=499.906 | | Etotal =-9924.558 grad(E)=35.883 E(BOND)=2655.514 E(ANGL)=2199.580 | | E(DIHE)=1448.759 E(IMPR)=216.090 E(VDW )=388.102 E(ELEC)=-16869.651 | | E(HARM)=0.000 E(CDIH)=14.521 E(NCS )=0.000 E(NOE )=22.526 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.493 E(kin)=44.774 temperature=3.157 | | Etotal =46.493 grad(E)=0.237 E(BOND)=44.086 E(ANGL)=33.905 | | E(DIHE)=11.748 E(IMPR)=5.244 E(VDW )=38.001 E(ELEC)=64.489 | | E(HARM)=0.000 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=3.708 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2900.208 E(kin)=7078.598 temperature=499.105 | | Etotal =-9978.806 grad(E)=36.067 E(BOND)=2699.916 E(ANGL)=2220.334 | | E(DIHE)=1467.326 E(IMPR)=208.283 E(VDW )=518.219 E(ELEC)=-17136.971 | | E(HARM)=0.000 E(CDIH)=14.246 E(NCS )=0.000 E(NOE )=29.840 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=421.965 E(kin)=65.335 temperature=4.607 | | Etotal =394.069 grad(E)=0.600 E(BOND)=62.504 E(ANGL)=81.346 | | E(DIHE)=20.509 E(IMPR)=15.863 E(VDW )=221.163 E(ELEC)=502.858 | | E(HARM)=0.000 E(CDIH)=4.770 E(NCS )=0.000 E(NOE )=6.458 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2779.305 E(kin)=7110.481 temperature=501.353 | | Etotal =-9889.786 grad(E)=35.613 E(BOND)=2603.196 E(ANGL)=2192.073 | | E(DIHE)=1428.131 E(IMPR)=228.447 E(VDW )=489.624 E(ELEC)=-16881.974 | | E(HARM)=0.000 E(CDIH)=15.686 E(NCS )=0.000 E(NOE )=35.030 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2781.535 E(kin)=7088.114 temperature=499.776 | | Etotal =-9869.649 grad(E)=35.856 E(BOND)=2642.534 E(ANGL)=2219.353 | | E(DIHE)=1447.326 E(IMPR)=218.949 E(VDW )=505.360 E(ELEC)=-16949.705 | | E(HARM)=0.000 E(CDIH)=16.019 E(NCS )=0.000 E(NOE )=30.516 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.147 E(kin)=41.826 temperature=2.949 | | Etotal =40.721 grad(E)=0.238 E(BOND)=40.269 E(ANGL)=38.840 | | E(DIHE)=7.707 E(IMPR)=8.112 E(VDW )=44.837 E(ELEC)=52.048 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=6.612 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2894.814 E(kin)=7079.031 temperature=499.136 | | Etotal =-9973.844 grad(E)=36.058 E(BOND)=2697.308 E(ANGL)=2220.289 | | E(DIHE)=1466.417 E(IMPR)=208.768 E(VDW )=517.635 E(ELEC)=-17128.459 | | E(HARM)=0.000 E(CDIH)=14.327 E(NCS )=0.000 E(NOE )=29.871 | | E(COUP)=0.000 E(CARB)=0.000 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)=413.012 E(kin)=64.483 temperature=4.547 | | Etotal =385.778 grad(E)=0.590 E(BOND)=62.815 E(ANGL)=79.907 | | E(DIHE)=20.532 E(IMPR)=15.752 E(VDW )=216.306 E(ELEC)=492.967 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=6.467 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2753.278 E(kin)=6999.700 temperature=493.542 | | Etotal =-9752.977 grad(E)=36.192 E(BOND)=2693.212 E(ANGL)=2258.854 | | E(DIHE)=1462.024 E(IMPR)=240.221 E(VDW )=453.759 E(ELEC)=-16896.658 | | E(HARM)=0.000 E(CDIH)=11.822 E(NCS )=0.000 E(NOE )=23.788 | | 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)=-2765.139 E(kin)=7086.334 temperature=499.650 | | Etotal =-9851.473 grad(E)=35.876 E(BOND)=2656.646 E(ANGL)=2204.016 | | E(DIHE)=1445.302 E(IMPR)=225.326 E(VDW )=488.278 E(ELEC)=-16915.055 | | E(HARM)=0.000 E(CDIH)=14.709 E(NCS )=0.000 E(NOE )=29.306 | | 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)=9.800 E(kin)=48.194 temperature=3.398 | | Etotal =48.881 grad(E)=0.330 E(BOND)=36.316 E(ANGL)=40.807 | | E(DIHE)=17.431 E(IMPR)=7.577 E(VDW )=50.206 E(ELEC)=42.160 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=4.941 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-2889.175 E(kin)=7079.348 temperature=499.158 | | Etotal =-9968.524 grad(E)=36.050 E(BOND)=2695.540 E(ANGL)=2219.582 | | E(DIHE)=1465.499 E(IMPR)=209.488 E(VDW )=516.359 E(ELEC)=-17119.180 | | E(HARM)=0.000 E(CDIH)=14.343 E(NCS )=0.000 E(NOE )=29.846 | | 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 1150 steps ----------------------- | E(kin)+E(total)=404.804 E(kin)=63.878 temperature=4.504 | | Etotal =378.260 grad(E)=0.582 E(BOND)=62.452 E(ANGL)=78.682 | | E(DIHE)=20.857 E(IMPR)=15.851 E(VDW )=211.895 E(ELEC)=484.172 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=6.409 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2576.299 E(kin)=7100.222 temperature=500.630 | | Etotal =-9676.521 grad(E)=36.214 E(BOND)=2674.945 E(ANGL)=2223.276 | | E(DIHE)=1469.313 E(IMPR)=228.452 E(VDW )=323.873 E(ELEC)=-16638.250 | | E(HARM)=0.000 E(CDIH)=13.093 E(NCS )=0.000 E(NOE )=28.775 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2669.877 E(kin)=7072.819 temperature=498.698 | | Etotal =-9742.696 grad(E)=35.939 E(BOND)=2659.848 E(ANGL)=2217.455 | | E(DIHE)=1459.060 E(IMPR)=231.290 E(VDW )=415.263 E(ELEC)=-16763.108 | | E(HARM)=0.000 E(CDIH)=13.568 E(NCS )=0.000 E(NOE )=23.929 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.133 E(kin)=45.889 temperature=3.236 | | Etotal =61.464 grad(E)=0.214 E(BOND)=28.846 E(ANGL)=46.435 | | E(DIHE)=5.464 E(IMPR)=5.598 E(VDW )=55.764 E(ELEC)=112.428 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=4.397 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2880.038 E(kin)=7079.076 temperature=499.139 | | Etotal =-9959.114 grad(E)=36.045 E(BOND)=2694.053 E(ANGL)=2219.493 | | E(DIHE)=1465.230 E(IMPR)=210.396 E(VDW )=512.146 E(ELEC)=-17104.344 | | E(HARM)=0.000 E(CDIH)=14.311 E(NCS )=0.000 E(NOE )=29.600 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=398.789 E(kin)=63.245 temperature=4.459 | | Etotal =373.246 grad(E)=0.572 E(BOND)=61.833 E(ANGL)=77.608 | | E(DIHE)=20.488 E(IMPR)=16.157 E(VDW )=208.726 E(ELEC)=479.837 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=6.447 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2658.505 E(kin)=7084.669 temperature=499.533 | | Etotal =-9743.175 grad(E)=36.284 E(BOND)=2622.487 E(ANGL)=2280.260 | | E(DIHE)=1459.592 E(IMPR)=227.299 E(VDW )=443.216 E(ELEC)=-16820.236 | | E(HARM)=0.000 E(CDIH)=10.574 E(NCS )=0.000 E(NOE )=33.634 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2611.521 E(kin)=7101.218 temperature=500.700 | | Etotal =-9712.739 grad(E)=36.100 E(BOND)=2670.588 E(ANGL)=2212.887 | | E(DIHE)=1460.473 E(IMPR)=225.786 E(VDW )=382.038 E(ELEC)=-16707.636 | | E(HARM)=0.000 E(CDIH)=13.120 E(NCS )=0.000 E(NOE )=30.006 | | 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)=32.089 E(kin)=51.960 temperature=3.664 | | Etotal =59.019 grad(E)=0.265 E(BOND)=40.139 E(ANGL)=40.249 | | E(DIHE)=3.537 E(IMPR)=6.721 E(VDW )=40.936 E(ELEC)=58.572 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=6.074 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-2869.297 E(kin)=7079.962 temperature=499.201 | | Etotal =-9949.259 grad(E)=36.047 E(BOND)=2693.114 E(ANGL)=2219.229 | | E(DIHE)=1465.040 E(IMPR)=211.012 E(VDW )=506.942 E(ELEC)=-17088.476 | | E(HARM)=0.000 E(CDIH)=14.263 E(NCS )=0.000 E(NOE )=29.616 | | E(COUP)=0.000 E(CARB)=0.000 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)=394.311 E(kin)=62.982 temperature=4.441 | | Etotal =369.067 grad(E)=0.563 E(BOND)=61.286 E(ANGL)=76.475 | | E(DIHE)=20.108 E(IMPR)=16.172 E(VDW )=206.254 E(ELEC)=476.670 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=6.433 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2704.949 E(kin)=7071.818 temperature=498.627 | | Etotal =-9776.766 grad(E)=36.440 E(BOND)=2711.966 E(ANGL)=2172.769 | | E(DIHE)=1464.461 E(IMPR)=202.926 E(VDW )=423.261 E(ELEC)=-16791.974 | | E(HARM)=0.000 E(CDIH)=9.672 E(NCS )=0.000 E(NOE )=30.152 | | 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)=-2659.770 E(kin)=7098.526 temperature=500.510 | | Etotal =-9758.297 grad(E)=36.032 E(BOND)=2654.794 E(ANGL)=2212.770 | | E(DIHE)=1454.925 E(IMPR)=219.548 E(VDW )=404.598 E(ELEC)=-16750.580 | | E(HARM)=0.000 E(CDIH)=13.514 E(NCS )=0.000 E(NOE )=32.135 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.808 E(kin)=51.788 temperature=3.652 | | Etotal =57.942 grad(E)=0.285 E(BOND)=37.461 E(ANGL)=36.038 | | E(DIHE)=4.621 E(IMPR)=8.872 E(VDW )=17.516 E(ELEC)=39.098 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=3.663 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2861.239 E(kin)=7080.676 temperature=499.252 | | Etotal =-9941.915 grad(E)=36.047 E(BOND)=2691.640 E(ANGL)=2218.981 | | E(DIHE)=1464.651 E(IMPR)=211.340 E(VDW )=503.006 E(ELEC)=-17075.480 | | E(HARM)=0.000 E(CDIH)=14.235 E(NCS )=0.000 E(NOE )=29.713 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=388.776 E(kin)=62.690 temperature=4.420 | | Etotal =363.936 grad(E)=0.555 E(BOND)=60.990 E(ANGL)=75.333 | | E(DIHE)=19.834 E(IMPR)=16.037 E(VDW )=203.233 E(ELEC)=471.971 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=6.367 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2695.835 E(kin)=7087.207 temperature=499.712 | | Etotal =-9783.041 grad(E)=35.886 E(BOND)=2611.379 E(ANGL)=2174.476 | | E(DIHE)=1448.554 E(IMPR)=221.743 E(VDW )=373.293 E(ELEC)=-16660.708 | | E(HARM)=0.000 E(CDIH)=16.766 E(NCS )=0.000 E(NOE )=31.455 | | 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)=-2702.023 E(kin)=7088.099 temperature=499.775 | | Etotal =-9790.122 grad(E)=35.976 E(BOND)=2644.160 E(ANGL)=2181.501 | | E(DIHE)=1448.661 E(IMPR)=216.886 E(VDW )=447.825 E(ELEC)=-16771.591 | | E(HARM)=0.000 E(CDIH)=12.453 E(NCS )=0.000 E(NOE )=29.984 | | 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)=18.176 E(kin)=44.623 temperature=3.146 | | Etotal =46.383 grad(E)=0.265 E(BOND)=40.229 E(ANGL)=25.983 | | E(DIHE)=9.173 E(IMPR)=5.272 E(VDW )=63.082 E(ELEC)=71.326 | | E(HARM)=0.000 E(CDIH)=2.873 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2855.342 E(kin)=7080.951 temperature=499.271 | | Etotal =-9936.293 grad(E)=36.044 E(BOND)=2689.882 E(ANGL)=2217.592 | | E(DIHE)=1464.059 E(IMPR)=211.546 E(VDW )=500.962 E(ELEC)=-17064.225 | | E(HARM)=0.000 E(CDIH)=14.169 E(NCS )=0.000 E(NOE )=29.723 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=382.707 E(kin)=62.130 temperature=4.381 | | Etotal =358.392 grad(E)=0.547 E(BOND)=61.011 E(ANGL)=74.431 | | E(DIHE)=19.775 E(IMPR)=15.805 E(VDW )=200.075 E(ELEC)=466.893 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=6.304 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2659.965 E(kin)=7094.313 temperature=500.213 | | Etotal =-9754.277 grad(E)=36.049 E(BOND)=2623.317 E(ANGL)=2240.474 | | E(DIHE)=1442.258 E(IMPR)=209.844 E(VDW )=366.955 E(ELEC)=-16670.791 | | E(HARM)=0.000 E(CDIH)=6.558 E(NCS )=0.000 E(NOE )=27.108 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2674.361 E(kin)=7088.838 temperature=499.827 | | Etotal =-9763.199 grad(E)=35.930 E(BOND)=2645.828 E(ANGL)=2195.998 | | E(DIHE)=1447.743 E(IMPR)=211.516 E(VDW )=362.215 E(ELEC)=-16669.413 | | E(HARM)=0.000 E(CDIH)=12.282 E(NCS )=0.000 E(NOE )=30.632 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.121 E(kin)=42.112 temperature=2.969 | | Etotal =43.505 grad(E)=0.317 E(BOND)=43.984 E(ANGL)=29.918 | | E(DIHE)=8.728 E(IMPR)=4.359 E(VDW )=18.069 E(ELEC)=33.187 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=4.209 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2848.878 E(kin)=7081.232 temperature=499.291 | | Etotal =-9930.111 grad(E)=36.040 E(BOND)=2688.309 E(ANGL)=2216.821 | | E(DIHE)=1463.476 E(IMPR)=211.545 E(VDW )=496.007 E(ELEC)=-17050.124 | | E(HARM)=0.000 E(CDIH)=14.101 E(NCS )=0.000 E(NOE )=29.755 | | E(COUP)=0.000 E(CARB)=0.000 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)=377.316 E(kin)=61.545 temperature=4.339 | | Etotal =353.493 grad(E)=0.541 E(BOND)=61.036 E(ANGL)=73.418 | | E(DIHE)=19.723 E(IMPR)=15.542 E(VDW )=198.179 E(ELEC)=464.339 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=6.243 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2614.872 E(kin)=7029.427 temperature=495.638 | | Etotal =-9644.300 grad(E)=36.407 E(BOND)=2667.398 E(ANGL)=2221.108 | | E(DIHE)=1456.296 E(IMPR)=206.643 E(VDW )=311.229 E(ELEC)=-16545.601 | | E(HARM)=0.000 E(CDIH)=13.189 E(NCS )=0.000 E(NOE )=25.439 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2654.324 E(kin)=7084.432 temperature=499.516 | | Etotal =-9738.755 grad(E)=35.937 E(BOND)=2639.089 E(ANGL)=2190.479 | | E(DIHE)=1446.141 E(IMPR)=213.571 E(VDW )=408.590 E(ELEC)=-16675.044 | | E(HARM)=0.000 E(CDIH)=13.806 E(NCS )=0.000 E(NOE )=24.612 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.261 E(kin)=39.659 temperature=2.796 | | Etotal =44.068 grad(E)=0.253 E(BOND)=39.898 E(ANGL)=29.532 | | E(DIHE)=6.045 E(IMPR)=4.283 E(VDW )=45.324 E(ELEC)=63.171 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=5.960 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2842.169 E(kin)=7081.343 temperature=499.299 | | Etotal =-9923.512 grad(E)=36.037 E(BOND)=2686.611 E(ANGL)=2215.913 | | E(DIHE)=1462.878 E(IMPR)=211.615 E(VDW )=492.992 E(ELEC)=-17037.190 | | E(HARM)=0.000 E(CDIH)=14.091 E(NCS )=0.000 E(NOE )=29.578 | | 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 1450 steps ----------------------- | E(kin)+E(total)=372.463 E(kin)=60.924 temperature=4.296 | | Etotal =349.191 grad(E)=0.534 E(BOND)=61.094 E(ANGL)=72.508 | | E(DIHE)=19.668 E(IMPR)=15.297 E(VDW )=195.566 E(ELEC)=461.517 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=6.304 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2590.970 E(kin)=7112.740 temperature=501.512 | | Etotal =-9703.710 grad(E)=36.007 E(BOND)=2572.088 E(ANGL)=2243.396 | | E(DIHE)=1454.516 E(IMPR)=210.281 E(VDW )=410.907 E(ELEC)=-16632.808 | | E(HARM)=0.000 E(CDIH)=12.018 E(NCS )=0.000 E(NOE )=25.892 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2623.949 E(kin)=7089.799 temperature=499.895 | | Etotal =-9713.748 grad(E)=35.938 E(BOND)=2639.668 E(ANGL)=2213.284 | | E(DIHE)=1440.817 E(IMPR)=211.078 E(VDW )=403.755 E(ELEC)=-16664.782 | | E(HARM)=0.000 E(CDIH)=14.887 E(NCS )=0.000 E(NOE )=27.544 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.430 E(kin)=50.888 temperature=3.588 | | Etotal =52.285 grad(E)=0.285 E(BOND)=35.750 E(ANGL)=41.787 | | E(DIHE)=6.572 E(IMPR)=7.736 E(VDW )=46.332 E(ELEC)=52.907 | | E(HARM)=0.000 E(CDIH)=3.804 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 1500 steps ----------------------------- | E(kin)+E(total)=-2834.895 E(kin)=7081.625 temperature=499.318 | | Etotal =-9916.520 grad(E)=36.033 E(BOND)=2685.047 E(ANGL)=2215.825 | | E(DIHE)=1462.143 E(IMPR)=211.597 E(VDW )=490.018 E(ELEC)=-17024.777 | | E(HARM)=0.000 E(CDIH)=14.118 E(NCS )=0.000 E(NOE )=29.510 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=368.312 E(kin)=60.635 temperature=4.275 | | Etotal =345.512 grad(E)=0.528 E(BOND)=61.005 E(ANGL)=71.698 | | E(DIHE)=19.775 E(IMPR)=15.106 E(VDW )=193.130 E(ELEC)=458.759 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=6.280 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2658.854 E(kin)=7125.180 temperature=502.389 | | Etotal =-9784.034 grad(E)=35.291 E(BOND)=2600.628 E(ANGL)=2202.362 | | E(DIHE)=1446.694 E(IMPR)=200.421 E(VDW )=347.249 E(ELEC)=-16623.881 | | E(HARM)=0.000 E(CDIH)=13.036 E(NCS )=0.000 E(NOE )=29.458 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2667.916 E(kin)=7098.977 temperature=500.542 | | Etotal =-9766.893 grad(E)=35.809 E(BOND)=2627.193 E(ANGL)=2192.034 | | E(DIHE)=1449.090 E(IMPR)=210.954 E(VDW )=383.164 E(ELEC)=-16669.010 | | E(HARM)=0.000 E(CDIH)=11.450 E(NCS )=0.000 E(NOE )=28.232 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.419 E(kin)=54.199 temperature=3.821 | | Etotal =57.460 grad(E)=0.438 E(BOND)=47.180 E(ANGL)=41.954 | | E(DIHE)=8.516 E(IMPR)=4.167 E(VDW )=24.496 E(ELEC)=51.196 | | E(HARM)=0.000 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=2.410 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2829.509 E(kin)=7082.184 temperature=499.358 | | Etotal =-9911.693 grad(E)=36.026 E(BOND)=2683.180 E(ANGL)=2215.058 | | E(DIHE)=1461.722 E(IMPR)=211.576 E(VDW )=486.571 E(ELEC)=-17013.300 | | E(HARM)=0.000 E(CDIH)=14.032 E(NCS )=0.000 E(NOE )=29.469 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=363.566 E(kin)=60.516 temperature=4.267 | | Etotal =341.077 grad(E)=0.527 E(BOND)=61.464 E(ANGL)=71.058 | | E(DIHE)=19.650 E(IMPR)=14.880 E(VDW )=190.976 E(ELEC)=455.748 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=6.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2683.389 E(kin)=7205.325 temperature=508.040 | | Etotal =-9888.713 grad(E)=35.191 E(BOND)=2667.693 E(ANGL)=2132.975 | | E(DIHE)=1445.102 E(IMPR)=223.715 E(VDW )=392.528 E(ELEC)=-16798.503 | | E(HARM)=0.000 E(CDIH)=18.988 E(NCS )=0.000 E(NOE )=28.788 | | 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)=-2674.732 E(kin)=7095.856 temperature=500.322 | | Etotal =-9770.588 grad(E)=35.865 E(BOND)=2621.560 E(ANGL)=2191.630 | | E(DIHE)=1445.347 E(IMPR)=209.815 E(VDW )=381.226 E(ELEC)=-16666.567 | | E(HARM)=0.000 E(CDIH)=13.906 E(NCS )=0.000 E(NOE )=32.495 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.047 E(kin)=75.589 temperature=5.330 | | Etotal =83.778 grad(E)=0.717 E(BOND)=48.181 E(ANGL)=52.722 | | E(DIHE)=7.577 E(IMPR)=7.836 E(VDW )=52.068 E(ELEC)=75.705 | | E(HARM)=0.000 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=2.768 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2824.672 E(kin)=7082.612 temperature=499.388 | | Etotal =-9907.284 grad(E)=36.021 E(BOND)=2681.255 E(ANGL)=2214.326 | | E(DIHE)=1461.210 E(IMPR)=211.521 E(VDW )=483.279 E(ELEC)=-17002.465 | | E(HARM)=0.000 E(CDIH)=14.028 E(NCS )=0.000 E(NOE )=29.564 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=358.884 E(kin)=61.090 temperature=4.307 | | Etotal =336.927 grad(E)=0.534 E(BOND)=62.027 E(ANGL)=70.675 | | E(DIHE)=19.595 E(IMPR)=14.714 E(VDW )=189.084 E(ELEC)=452.807 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=6.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2636.694 E(kin)=7147.046 temperature=503.931 | | Etotal =-9783.740 grad(E)=35.583 E(BOND)=2625.749 E(ANGL)=2202.754 | | E(DIHE)=1446.945 E(IMPR)=213.906 E(VDW )=455.064 E(ELEC)=-16779.840 | | E(HARM)=0.000 E(CDIH)=22.211 E(NCS )=0.000 E(NOE )=29.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2706.294 E(kin)=7085.246 temperature=499.574 | | Etotal =-9791.540 grad(E)=35.821 E(BOND)=2622.489 E(ANGL)=2190.017 | | E(DIHE)=1454.472 E(IMPR)=209.914 E(VDW )=455.352 E(ELEC)=-16766.866 | | E(HARM)=0.000 E(CDIH)=15.639 E(NCS )=0.000 E(NOE )=27.442 | | 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 50 steps ----------------------- | E(kin)+E(total)=51.864 E(kin)=60.158 temperature=4.242 | | Etotal =81.287 grad(E)=0.467 E(BOND)=32.072 E(ANGL)=58.090 | | E(DIHE)=9.117 E(IMPR)=5.154 E(VDW )=28.049 E(ELEC)=32.518 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=3.119 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2821.085 E(kin)=7082.691 temperature=499.394 | | Etotal =-9903.776 grad(E)=36.015 E(BOND)=2679.474 E(ANGL)=2213.589 | | E(DIHE)=1461.006 E(IMPR)=211.472 E(VDW )=482.433 E(ELEC)=-16995.326 | | E(HARM)=0.000 E(CDIH)=14.076 E(NCS )=0.000 E(NOE )=29.499 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=354.102 E(kin)=61.064 temperature=4.306 | | Etotal =332.677 grad(E)=0.533 E(BOND)=62.156 E(ANGL)=70.450 | | E(DIHE)=19.395 E(IMPR)=14.519 E(VDW )=186.323 E(ELEC)=447.755 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=6.083 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2664.786 E(kin)=7009.562 temperature=494.237 | | Etotal =-9674.348 grad(E)=36.279 E(BOND)=2667.817 E(ANGL)=2204.206 | | E(DIHE)=1461.594 E(IMPR)=213.414 E(VDW )=444.649 E(ELEC)=-16703.018 | | E(HARM)=0.000 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=30.771 | | 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)=-2639.636 E(kin)=7093.169 temperature=500.132 | | Etotal =-9732.805 grad(E)=35.960 E(BOND)=2639.970 E(ANGL)=2189.109 | | E(DIHE)=1449.201 E(IMPR)=217.983 E(VDW )=440.328 E(ELEC)=-16711.128 | | E(HARM)=0.000 E(CDIH)=13.157 E(NCS )=0.000 E(NOE )=28.575 | | 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)=17.198 E(kin)=58.963 temperature=4.157 | | Etotal =62.087 grad(E)=0.489 E(BOND)=41.180 E(ANGL)=43.380 | | E(DIHE)=8.029 E(IMPR)=7.704 E(VDW )=23.886 E(ELEC)=40.999 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=3.074 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2815.748 E(kin)=7083.000 temperature=499.415 | | Etotal =-9898.748 grad(E)=36.013 E(BOND)=2678.312 E(ANGL)=2212.869 | | E(DIHE)=1460.659 E(IMPR)=211.664 E(VDW )=481.194 E(ELEC)=-16986.967 | | E(HARM)=0.000 E(CDIH)=14.049 E(NCS )=0.000 E(NOE )=29.472 | | 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 1700 steps ----------------------- | E(kin)+E(total)=350.212 E(kin)=61.029 temperature=4.303 | | Etotal =329.191 grad(E)=0.532 E(BOND)=62.001 E(ANGL)=69.926 | | E(DIHE)=19.261 E(IMPR)=14.407 E(VDW )=183.746 E(ELEC)=443.782 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=6.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2522.267 E(kin)=7085.243 temperature=499.574 | | Etotal =-9607.510 grad(E)=36.050 E(BOND)=2604.038 E(ANGL)=2217.363 | | E(DIHE)=1462.915 E(IMPR)=227.595 E(VDW )=374.752 E(ELEC)=-16528.220 | | E(HARM)=0.000 E(CDIH)=12.393 E(NCS )=0.000 E(NOE )=21.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2599.682 E(kin)=7075.124 temperature=498.860 | | Etotal =-9674.806 grad(E)=36.014 E(BOND)=2635.482 E(ANGL)=2202.242 | | E(DIHE)=1473.569 E(IMPR)=219.109 E(VDW )=409.562 E(ELEC)=-16655.055 | | E(HARM)=0.000 E(CDIH)=12.602 E(NCS )=0.000 E(NOE )=27.684 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.001 E(kin)=45.260 temperature=3.191 | | Etotal =60.773 grad(E)=0.232 E(BOND)=37.878 E(ANGL)=29.012 | | E(DIHE)=8.447 E(IMPR)=4.052 E(VDW )=21.243 E(ELEC)=56.877 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=4.362 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2809.575 E(kin)=7082.775 temperature=499.400 | | Etotal =-9892.350 grad(E)=36.013 E(BOND)=2677.088 E(ANGL)=2212.565 | | E(DIHE)=1461.028 E(IMPR)=211.876 E(VDW )=479.148 E(ELEC)=-16977.484 | | E(HARM)=0.000 E(CDIH)=14.008 E(NCS )=0.000 E(NOE )=29.421 | | E(COUP)=0.000 E(CARB)=0.000 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)=347.111 E(kin)=60.649 temperature=4.276 | | Etotal =326.754 grad(E)=0.526 E(BOND)=61.857 E(ANGL)=69.117 | | E(DIHE)=19.159 E(IMPR)=14.271 E(VDW )=181.530 E(ELEC)=440.983 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=5.984 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2644.017 E(kin)=7118.596 temperature=501.925 | | Etotal =-9762.613 grad(E)=35.619 E(BOND)=2510.951 E(ANGL)=2186.357 | | E(DIHE)=1445.917 E(IMPR)=217.742 E(VDW )=459.304 E(ELEC)=-16610.578 | | E(HARM)=0.000 E(CDIH)=7.707 E(NCS )=0.000 E(NOE )=19.988 | | 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)=-2562.535 E(kin)=7106.104 temperature=501.044 | | Etotal =-9668.640 grad(E)=36.059 E(BOND)=2629.655 E(ANGL)=2185.921 | | E(DIHE)=1464.557 E(IMPR)=227.172 E(VDW )=425.856 E(ELEC)=-16639.172 | | E(HARM)=0.000 E(CDIH)=13.626 E(NCS )=0.000 E(NOE )=23.745 | | 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)=52.825 E(kin)=47.258 temperature=3.332 | | Etotal =71.149 grad(E)=0.262 E(BOND)=36.299 E(ANGL)=48.664 | | E(DIHE)=13.537 E(IMPR)=6.905 E(VDW )=31.078 E(ELEC)=43.963 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=2.376 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2802.713 E(kin)=7083.423 temperature=499.445 | | Etotal =-9886.135 grad(E)=36.015 E(BOND)=2675.771 E(ANGL)=2211.825 | | E(DIHE)=1461.126 E(IMPR)=212.301 E(VDW )=477.667 E(ELEC)=-16968.086 | | E(HARM)=0.000 E(CDIH)=13.997 E(NCS )=0.000 E(NOE )=29.263 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=344.768 E(kin)=60.439 temperature=4.261 | | Etotal =324.491 grad(E)=0.521 E(BOND)=61.784 E(ANGL)=68.771 | | E(DIHE)=19.034 E(IMPR)=14.340 E(VDW )=179.280 E(ELEC)=438.416 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=5.987 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2614.870 E(kin)=7041.295 temperature=496.475 | | Etotal =-9656.165 grad(E)=36.370 E(BOND)=2586.145 E(ANGL)=2249.583 | | E(DIHE)=1461.892 E(IMPR)=221.049 E(VDW )=322.994 E(ELEC)=-16541.766 | | E(HARM)=0.000 E(CDIH)=10.477 E(NCS )=0.000 E(NOE )=33.461 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2619.681 E(kin)=7089.446 temperature=499.870 | | Etotal =-9709.127 grad(E)=35.891 E(BOND)=2610.971 E(ANGL)=2184.609 | | E(DIHE)=1445.747 E(IMPR)=206.386 E(VDW )=415.325 E(ELEC)=-16617.749 | | E(HARM)=0.000 E(CDIH)=13.258 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 50 steps ----------------------- | E(kin)+E(total)=14.261 E(kin)=55.768 temperature=3.932 | | Etotal =58.859 grad(E)=0.491 E(BOND)=42.626 E(ANGL)=40.316 | | E(DIHE)=11.876 E(IMPR)=7.078 E(VDW )=33.422 E(ELEC)=40.329 | | E(HARM)=0.000 E(CDIH)=4.473 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2797.766 E(kin)=7083.585 temperature=499.457 | | Etotal =-9881.351 grad(E)=36.011 E(BOND)=2674.019 E(ANGL)=2211.090 | | E(DIHE)=1460.710 E(IMPR)=212.141 E(VDW )=475.982 E(ELEC)=-16958.618 | | E(HARM)=0.000 E(CDIH)=13.977 E(NCS )=0.000 E(NOE )=29.346 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=341.378 E(kin)=60.325 temperature=4.253 | | Etotal =321.506 grad(E)=0.520 E(BOND)=62.239 E(ANGL)=68.301 | | E(DIHE)=19.040 E(IMPR)=14.225 E(VDW )=177.215 E(ELEC)=436.217 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=6.005 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2548.560 E(kin)=7061.672 temperature=497.912 | | Etotal =-9610.232 grad(E)=36.208 E(BOND)=2665.126 E(ANGL)=2221.165 | | E(DIHE)=1443.228 E(IMPR)=208.095 E(VDW )=420.868 E(ELEC)=-16609.337 | | E(HARM)=0.000 E(CDIH)=10.253 E(NCS )=0.000 E(NOE )=30.370 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2570.090 E(kin)=7083.468 temperature=499.448 | | Etotal =-9653.558 grad(E)=35.936 E(BOND)=2616.807 E(ANGL)=2210.356 | | E(DIHE)=1447.916 E(IMPR)=221.405 E(VDW )=372.690 E(ELEC)=-16567.165 | | E(HARM)=0.000 E(CDIH)=14.385 E(NCS )=0.000 E(NOE )=30.048 | | 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)=26.920 E(kin)=58.077 temperature=4.095 | | Etotal =58.378 grad(E)=0.339 E(BOND)=34.656 E(ANGL)=45.691 | | E(DIHE)=9.281 E(IMPR)=6.689 E(VDW )=57.870 E(ELEC)=54.306 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=4.425 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2791.774 E(kin)=7083.582 temperature=499.456 | | Etotal =-9875.357 grad(E)=36.009 E(BOND)=2672.514 E(ANGL)=2211.070 | | E(DIHE)=1460.373 E(IMPR)=212.385 E(VDW )=473.264 E(ELEC)=-16948.316 | | E(HARM)=0.000 E(CDIH)=13.988 E(NCS )=0.000 E(NOE )=29.365 | | E(COUP)=0.000 E(CARB)=0.000 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)=338.850 E(kin)=60.267 temperature=4.249 | | Etotal =319.476 grad(E)=0.516 E(BOND)=62.347 E(ANGL)=67.803 | | E(DIHE)=18.959 E(IMPR)=14.156 E(VDW )=175.898 E(ELEC)=435.065 | | E(HARM)=0.000 E(CDIH)=4.459 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 614483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2609.384 E(kin)=7080.142 temperature=499.214 | | Etotal =-9689.527 grad(E)=35.770 E(BOND)=2666.538 E(ANGL)=2137.120 | | E(DIHE)=1461.526 E(IMPR)=216.688 E(VDW )=453.176 E(ELEC)=-16658.468 | | E(HARM)=0.000 E(CDIH)=9.833 E(NCS )=0.000 E(NOE )=24.061 | | 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)=-2581.183 E(kin)=7097.524 temperature=500.439 | | Etotal =-9678.708 grad(E)=35.913 E(BOND)=2616.448 E(ANGL)=2173.464 | | E(DIHE)=1448.457 E(IMPR)=208.708 E(VDW )=430.520 E(ELEC)=-16599.686 | | E(HARM)=0.000 E(CDIH)=13.966 E(NCS )=0.000 E(NOE )=29.416 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.757 E(kin)=43.804 temperature=3.089 | | Etotal =46.634 grad(E)=0.214 E(BOND)=40.753 E(ANGL)=34.686 | | E(DIHE)=11.988 E(IMPR)=6.609 E(VDW )=28.298 E(ELEC)=49.950 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=7.505 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2786.375 E(kin)=7083.940 temperature=499.482 | | Etotal =-9870.315 grad(E)=36.007 E(BOND)=2671.076 E(ANGL)=2210.106 | | E(DIHE)=1460.068 E(IMPR)=212.291 E(VDW )=472.168 E(ELEC)=-16939.377 | | E(HARM)=0.000 E(CDIH)=13.988 E(NCS )=0.000 E(NOE )=29.366 | | E(COUP)=0.000 E(CARB)=0.000 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)=336.151 E(kin)=59.942 temperature=4.226 | | Etotal =316.970 grad(E)=0.511 E(BOND)=62.519 E(ANGL)=67.420 | | E(DIHE)=18.907 E(IMPR)=14.026 E(VDW )=173.819 E(ELEC)=433.046 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=6.014 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2612.318 E(kin)=6977.851 temperature=492.001 | | Etotal =-9590.169 grad(E)=36.459 E(BOND)=2706.277 E(ANGL)=2176.605 | | E(DIHE)=1447.619 E(IMPR)=221.450 E(VDW )=403.015 E(ELEC)=-16591.632 | | E(HARM)=0.000 E(CDIH)=12.332 E(NCS )=0.000 E(NOE )=34.165 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2610.082 E(kin)=7091.334 temperature=500.003 | | Etotal =-9701.415 grad(E)=35.894 E(BOND)=2624.609 E(ANGL)=2166.703 | | E(DIHE)=1451.085 E(IMPR)=208.419 E(VDW )=434.867 E(ELEC)=-16626.530 | | E(HARM)=0.000 E(CDIH)=13.292 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.248 E(kin)=38.223 temperature=2.695 | | Etotal =37.643 grad(E)=0.222 E(BOND)=26.888 E(ANGL)=30.111 | | E(DIHE)=10.143 E(IMPR)=8.364 E(VDW )=35.123 E(ELEC)=40.681 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=2.886 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2781.967 E(kin)=7084.125 temperature=499.495 | | Etotal =-9866.092 grad(E)=36.004 E(BOND)=2669.914 E(ANGL)=2209.021 | | E(DIHE)=1459.843 E(IMPR)=212.194 E(VDW )=471.236 E(ELEC)=-16931.556 | | E(HARM)=0.000 E(CDIH)=13.970 E(NCS )=0.000 E(NOE )=29.285 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=333.065 E(kin)=59.507 temperature=4.196 | | Etotal =314.148 grad(E)=0.506 E(BOND)=62.303 E(ANGL)=67.085 | | E(DIHE)=18.790 E(IMPR)=13.925 E(VDW )=171.821 E(ELEC)=430.428 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=5.977 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4758 SELRPN: 0 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 velocity [A/ps] : -0.03461 -0.03513 -0.06243 ang. mom. [amu A/ps] : 7244.43102 140284.71422 -28314.99582 kin. ener. [Kcal/mol] : 1.79912 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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 12478 exclusions, 4287 interactions(1-4) and 8191 GB exclusions NBONDS: found 611272 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)=-53.310 E(kin)=7126.684 temperature=502.496 | | Etotal =-7179.994 grad(E)=47.149 E(BOND)=4007.781 E(ANGL)=2231.617 | | E(DIHE)=2412.698 E(IMPR)=310.030 E(VDW )=403.015 E(ELEC)=-16591.632 | | E(HARM)=0.000 E(CDIH)=12.332 E(NCS )=0.000 E(NOE )=34.165 | | 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 611296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1451.456 E(kin)=7089.161 temperature=499.850 | | Etotal =-8540.617 grad(E)=40.563 E(BOND)=2899.654 E(ANGL)=2081.241 | | E(DIHE)=2296.215 E(IMPR)=242.462 E(VDW )=357.784 E(ELEC)=-16463.145 | | E(HARM)=0.000 E(CDIH)=12.489 E(NCS )=0.000 E(NOE )=32.683 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1144.375 E(kin)=7251.478 temperature=511.295 | | Etotal =-8395.853 grad(E)=40.819 E(BOND)=2885.897 E(ANGL)=2147.170 | | E(DIHE)=2323.981 E(IMPR)=266.853 E(VDW )=422.080 E(ELEC)=-16482.830 | | E(HARM)=0.000 E(CDIH)=13.468 E(NCS )=0.000 E(NOE )=27.527 | | 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)=324.955 E(kin)=247.331 temperature=17.439 | | Etotal =211.822 grad(E)=1.413 E(BOND)=152.759 E(ANGL)=79.953 | | E(DIHE)=30.514 E(IMPR)=16.391 E(VDW )=37.255 E(ELEC)=38.910 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=5.794 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1379.501 E(kin)=7131.572 temperature=502.840 | | Etotal =-8511.074 grad(E)=40.258 E(BOND)=2850.821 E(ANGL)=2102.504 | | E(DIHE)=2277.374 E(IMPR)=250.958 E(VDW )=415.158 E(ELEC)=-16459.010 | | E(HARM)=0.000 E(CDIH)=25.355 E(NCS )=0.000 E(NOE )=25.766 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1471.328 E(kin)=7083.187 temperature=499.429 | | Etotal =-8554.514 grad(E)=40.268 E(BOND)=2804.853 E(ANGL)=2114.354 | | E(DIHE)=2292.780 E(IMPR)=256.621 E(VDW )=354.852 E(ELEC)=-16433.486 | | E(HARM)=0.000 E(CDIH)=21.936 E(NCS )=0.000 E(NOE )=33.576 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.443 E(kin)=75.777 temperature=5.343 | | Etotal =86.242 grad(E)=0.409 E(BOND)=55.371 E(ANGL)=50.680 | | E(DIHE)=9.380 E(IMPR)=7.440 E(VDW )=15.531 E(ELEC)=37.298 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=4.078 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1307.851 E(kin)=7167.333 temperature=505.362 | | Etotal =-8475.184 grad(E)=40.543 E(BOND)=2845.375 E(ANGL)=2130.762 | | E(DIHE)=2308.381 E(IMPR)=261.737 E(VDW )=388.466 E(ELEC)=-16458.158 | | E(HARM)=0.000 E(CDIH)=17.702 E(NCS )=0.000 E(NOE )=30.552 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=283.238 E(kin)=201.340 temperature=14.196 | | Etotal =180.129 grad(E)=1.076 E(BOND)=121.831 E(ANGL)=68.918 | | E(DIHE)=27.440 E(IMPR)=13.718 E(VDW )=44.096 E(ELEC)=45.402 | | E(HARM)=0.000 E(CDIH)=6.066 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 | ------------------------------------------------------------------------------- NBONDS: found 609641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1449.967 E(kin)=7173.409 temperature=505.790 | | Etotal =-8623.375 grad(E)=39.930 E(BOND)=2787.926 E(ANGL)=2073.740 | | E(DIHE)=2285.907 E(IMPR)=259.597 E(VDW )=448.608 E(ELEC)=-16527.368 | | E(HARM)=0.000 E(CDIH)=15.898 E(NCS )=0.000 E(NOE )=32.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1440.277 E(kin)=7101.027 temperature=500.686 | | Etotal =-8541.305 grad(E)=40.244 E(BOND)=2803.981 E(ANGL)=2127.402 | | E(DIHE)=2283.862 E(IMPR)=258.383 E(VDW )=392.132 E(ELEC)=-16449.992 | | E(HARM)=0.000 E(CDIH)=12.589 E(NCS )=0.000 E(NOE )=30.336 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.948 E(kin)=66.851 temperature=4.714 | | Etotal =65.113 grad(E)=0.432 E(BOND)=50.530 E(ANGL)=41.634 | | E(DIHE)=9.350 E(IMPR)=5.773 E(VDW )=39.710 E(ELEC)=36.245 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=4.179 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1351.993 E(kin)=7145.231 temperature=503.803 | | Etotal =-8497.224 grad(E)=40.444 E(BOND)=2831.577 E(ANGL)=2129.642 | | E(DIHE)=2300.208 E(IMPR)=260.619 E(VDW )=389.688 E(ELEC)=-16455.436 | | E(HARM)=0.000 E(CDIH)=15.998 E(NCS )=0.000 E(NOE )=30.480 | | 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 150 steps ----------------------- | E(kin)+E(total)=239.764 E(kin)=171.732 temperature=12.109 | | Etotal =154.970 grad(E)=0.924 E(BOND)=105.484 E(ANGL)=61.211 | | E(DIHE)=25.782 E(IMPR)=11.792 E(VDW )=42.719 E(ELEC)=42.743 | | E(HARM)=0.000 E(CDIH)=5.818 E(NCS )=0.000 E(NOE )=5.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1486.156 E(kin)=7125.855 temperature=502.437 | | Etotal =-8612.011 grad(E)=39.555 E(BOND)=2774.677 E(ANGL)=2084.666 | | E(DIHE)=2270.219 E(IMPR)=247.654 E(VDW )=358.461 E(ELEC)=-16408.308 | | E(HARM)=0.000 E(CDIH)=21.833 E(NCS )=0.000 E(NOE )=38.787 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1494.372 E(kin)=7094.779 temperature=500.246 | | Etotal =-8589.151 grad(E)=40.095 E(BOND)=2800.715 E(ANGL)=2113.366 | | E(DIHE)=2279.034 E(IMPR)=261.238 E(VDW )=379.076 E(ELEC)=-16472.512 | | E(HARM)=0.000 E(CDIH)=16.940 E(NCS )=0.000 E(NOE )=32.991 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.136 E(kin)=63.690 temperature=4.491 | | Etotal =77.224 grad(E)=0.320 E(BOND)=56.057 E(ANGL)=37.049 | | E(DIHE)=7.706 E(IMPR)=7.136 E(VDW )=32.088 E(ELEC)=45.139 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=4.228 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1387.588 E(kin)=7132.618 temperature=502.914 | | Etotal =-8520.206 grad(E)=40.356 E(BOND)=2823.862 E(ANGL)=2125.573 | | E(DIHE)=2294.914 E(IMPR)=260.774 E(VDW )=387.035 E(ELEC)=-16459.705 | | E(HARM)=0.000 E(CDIH)=16.233 E(NCS )=0.000 E(NOE )=31.108 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=218.164 E(kin)=153.656 temperature=10.834 | | Etotal =145.214 grad(E)=0.830 E(BOND)=96.485 E(ANGL)=56.594 | | E(DIHE)=24.442 E(IMPR)=10.821 E(VDW )=40.586 E(ELEC)=43.980 | | E(HARM)=0.000 E(CDIH)=5.749 E(NCS )=0.000 E(NOE )=5.211 | | E(COUP)=0.000 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] : -11.23073 -22.32417 -2.88507 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 velocity [A/ps] : -0.04123 -0.01544 -0.03641 ang. mom. [amu A/ps] :-185841.00352-303398.86368 -62814.27712 kin. ener. [Kcal/mol] : 0.92791 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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)=-1771.714 E(kin)=6747.706 temperature=475.774 | | Etotal =-8519.421 grad(E)=38.810 E(BOND)=2710.005 E(ANGL)=2142.866 | | E(DIHE)=2270.219 E(IMPR)=346.716 E(VDW )=358.461 E(ELEC)=-16408.308 | | E(HARM)=0.000 E(CDIH)=21.833 E(NCS )=0.000 E(NOE )=38.787 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2204.483 E(kin)=6689.796 temperature=471.691 | | Etotal =-8894.279 grad(E)=36.861 E(BOND)=2496.749 E(ANGL)=1991.260 | | E(DIHE)=2288.164 E(IMPR)=302.242 E(VDW )=393.736 E(ELEC)=-16416.408 | | E(HARM)=0.000 E(CDIH)=20.667 E(NCS )=0.000 E(NOE )=29.311 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2154.138 E(kin)=6785.665 temperature=478.451 | | Etotal =-8939.803 grad(E)=36.893 E(BOND)=2473.026 E(ANGL)=1953.027 | | E(DIHE)=2287.823 E(IMPR)=310.083 E(VDW )=356.778 E(ELEC)=-16367.752 | | E(HARM)=0.000 E(CDIH)=16.572 E(NCS )=0.000 E(NOE )=30.641 | | 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 50 steps ----------------------- | E(kin)+E(total)=122.446 E(kin)=89.534 temperature=6.313 | | Etotal =75.186 grad(E)=0.464 E(BOND)=57.737 E(ANGL)=40.051 | | E(DIHE)=6.907 E(IMPR)=15.912 E(VDW )=20.009 E(ELEC)=32.511 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=4.236 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2224.249 E(kin)=6789.733 temperature=478.737 | | Etotal =-9013.982 grad(E)=35.955 E(BOND)=2389.877 E(ANGL)=1999.470 | | E(DIHE)=2265.059 E(IMPR)=288.271 E(VDW )=373.243 E(ELEC)=-16381.477 | | E(HARM)=0.000 E(CDIH)=15.289 E(NCS )=0.000 E(NOE )=36.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2240.495 E(kin)=6739.026 temperature=475.162 | | Etotal =-8979.521 grad(E)=36.705 E(BOND)=2436.373 E(ANGL)=1945.345 | | E(DIHE)=2285.583 E(IMPR)=300.389 E(VDW )=343.953 E(ELEC)=-16337.393 | | E(HARM)=0.000 E(CDIH)=14.066 E(NCS )=0.000 E(NOE )=32.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.252 E(kin)=43.498 temperature=3.067 | | Etotal =53.675 grad(E)=0.256 E(BOND)=52.938 E(ANGL)=31.403 | | E(DIHE)=13.348 E(IMPR)=11.023 E(VDW )=34.982 E(ELEC)=50.077 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=2.868 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2197.317 E(kin)=6762.345 temperature=476.806 | | Etotal =-8959.662 grad(E)=36.799 E(BOND)=2454.699 E(ANGL)=1949.186 | | E(DIHE)=2286.703 E(IMPR)=305.236 E(VDW )=350.365 E(ELEC)=-16352.573 | | E(HARM)=0.000 E(CDIH)=15.319 E(NCS )=0.000 E(NOE )=31.402 | | E(COUP)=0.000 E(CARB)=0.000 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)=100.274 E(kin)=74.148 temperature=5.228 | | Etotal =68.274 grad(E)=0.386 E(BOND)=58.343 E(ANGL)=36.192 | | E(DIHE)=10.686 E(IMPR)=14.520 E(VDW )=29.209 E(ELEC)=44.863 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=3.697 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2159.228 E(kin)=6699.909 temperature=472.404 | | Etotal =-8859.137 grad(E)=36.798 E(BOND)=2510.985 E(ANGL)=2031.209 | | E(DIHE)=2285.771 E(IMPR)=280.303 E(VDW )=445.965 E(ELEC)=-16466.799 | | E(HARM)=0.000 E(CDIH)=15.544 E(NCS )=0.000 E(NOE )=37.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2158.610 E(kin)=6729.222 temperature=474.471 | | Etotal =-8887.832 grad(E)=36.735 E(BOND)=2444.397 E(ANGL)=1982.312 | | E(DIHE)=2280.397 E(IMPR)=290.769 E(VDW )=393.078 E(ELEC)=-16332.119 | | E(HARM)=0.000 E(CDIH)=15.535 E(NCS )=0.000 E(NOE )=37.799 | | 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)=25.899 E(kin)=37.071 temperature=2.614 | | Etotal =37.993 grad(E)=0.216 E(BOND)=37.625 E(ANGL)=29.115 | | E(DIHE)=11.896 E(IMPR)=8.766 E(VDW )=16.635 E(ELEC)=47.943 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=5.972 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2184.415 E(kin)=6751.304 temperature=476.028 | | Etotal =-8935.719 grad(E)=36.778 E(BOND)=2451.265 E(ANGL)=1960.228 | | E(DIHE)=2284.601 E(IMPR)=300.414 E(VDW )=364.603 E(ELEC)=-16345.755 | | E(HARM)=0.000 E(CDIH)=15.391 E(NCS )=0.000 E(NOE )=33.534 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=85.204 E(kin)=66.085 temperature=4.660 | | Etotal =68.813 grad(E)=0.340 E(BOND)=52.581 E(ANGL)=37.412 | | E(DIHE)=11.495 E(IMPR)=14.583 E(VDW )=32.656 E(ELEC)=46.914 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=5.486 | | 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 605523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2173.339 E(kin)=6711.271 temperature=473.205 | | Etotal =-8884.610 grad(E)=36.559 E(BOND)=2485.925 E(ANGL)=1973.068 | | E(DIHE)=2270.989 E(IMPR)=291.667 E(VDW )=258.781 E(ELEC)=-16219.432 | | E(HARM)=0.000 E(CDIH)=14.331 E(NCS )=0.000 E(NOE )=40.061 | | 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)=-2181.839 E(kin)=6738.562 temperature=475.129 | | Etotal =-8920.400 grad(E)=36.612 E(BOND)=2426.695 E(ANGL)=1987.699 | | E(DIHE)=2288.611 E(IMPR)=297.424 E(VDW )=354.226 E(ELEC)=-16326.753 | | E(HARM)=0.000 E(CDIH)=17.592 E(NCS )=0.000 E(NOE )=34.106 | | 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)=34.519 E(kin)=51.800 temperature=3.652 | | Etotal =56.509 grad(E)=0.193 E(BOND)=39.547 E(ANGL)=29.884 | | E(DIHE)=12.521 E(IMPR)=9.002 E(VDW )=61.839 E(ELEC)=88.993 | | E(HARM)=0.000 E(CDIH)=6.439 E(NCS )=0.000 E(NOE )=6.039 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2183.771 E(kin)=6748.119 temperature=475.803 | | Etotal =-8931.889 grad(E)=36.736 E(BOND)=2445.123 E(ANGL)=1967.096 | | E(DIHE)=2285.604 E(IMPR)=299.666 E(VDW )=362.009 E(ELEC)=-16341.004 | | E(HARM)=0.000 E(CDIH)=15.941 E(NCS )=0.000 E(NOE )=33.677 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=75.789 E(kin)=63.061 temperature=4.446 | | Etotal =66.286 grad(E)=0.318 E(BOND)=50.771 E(ANGL)=37.610 | | E(DIHE)=11.887 E(IMPR)=13.470 E(VDW )=42.143 E(ELEC)=60.814 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=5.635 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 velocity [A/ps] : -0.04946 0.04884 -0.01184 ang. mom. [amu A/ps] : 83032.95661-244133.82542 141047.82440 kin. ener. [Kcal/mol] : 1.41350 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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)=-2349.739 E(kin)=6414.588 temperature=452.286 | | Etotal =-8764.327 grad(E)=36.026 E(BOND)=2432.978 E(ANGL)=2029.632 | | E(DIHE)=2270.989 E(IMPR)=408.333 E(VDW )=258.781 E(ELEC)=-16219.432 | | E(HARM)=0.000 E(CDIH)=14.331 E(NCS )=0.000 E(NOE )=40.061 | | 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 605335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2808.456 E(kin)=6365.703 temperature=448.840 | | Etotal =-9174.159 grad(E)=34.453 E(BOND)=2220.061 E(ANGL)=1893.061 | | E(DIHE)=2286.449 E(IMPR)=324.458 E(VDW )=511.622 E(ELEC)=-16474.993 | | E(HARM)=0.000 E(CDIH)=15.113 E(NCS )=0.000 E(NOE )=50.069 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2686.776 E(kin)=6435.005 temperature=453.726 | | Etotal =-9121.781 grad(E)=34.593 E(BOND)=2230.618 E(ANGL)=1906.752 | | E(DIHE)=2284.612 E(IMPR)=345.339 E(VDW )=361.928 E(ELEC)=-16300.605 | | E(HARM)=0.000 E(CDIH)=12.311 E(NCS )=0.000 E(NOE )=37.263 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.308 E(kin)=71.524 temperature=5.043 | | Etotal =79.505 grad(E)=0.389 E(BOND)=36.836 E(ANGL)=30.984 | | E(DIHE)=14.215 E(IMPR)=14.682 E(VDW )=73.734 E(ELEC)=96.245 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=3.628 | | 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 606646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2833.829 E(kin)=6358.474 temperature=448.330 | | Etotal =-9192.303 grad(E)=34.883 E(BOND)=2277.997 E(ANGL)=1874.363 | | E(DIHE)=2257.571 E(IMPR)=345.394 E(VDW )=409.972 E(ELEC)=-16414.353 | | E(HARM)=0.000 E(CDIH)=17.209 E(NCS )=0.000 E(NOE )=39.543 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2828.835 E(kin)=6386.992 temperature=450.341 | | Etotal =-9215.827 grad(E)=34.463 E(BOND)=2221.162 E(ANGL)=1862.494 | | E(DIHE)=2273.342 E(IMPR)=336.408 E(VDW )=468.017 E(ELEC)=-16430.355 | | E(HARM)=0.000 E(CDIH)=13.394 E(NCS )=0.000 E(NOE )=39.712 | | 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)=29.553 E(kin)=40.346 temperature=2.845 | | Etotal =47.632 grad(E)=0.235 E(BOND)=51.728 E(ANGL)=34.113 | | E(DIHE)=13.500 E(IMPR)=13.969 E(VDW )=33.860 E(ELEC)=36.353 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=7.680 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2757.805 E(kin)=6410.999 temperature=452.033 | | Etotal =-9168.804 grad(E)=34.528 E(BOND)=2225.890 E(ANGL)=1884.623 | | E(DIHE)=2278.977 E(IMPR)=340.873 E(VDW )=414.972 E(ELEC)=-16365.480 | | E(HARM)=0.000 E(CDIH)=12.853 E(NCS )=0.000 E(NOE )=38.488 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.660 E(kin)=62.834 temperature=4.430 | | Etotal =80.660 grad(E)=0.328 E(BOND)=45.152 E(ANGL)=39.389 | | E(DIHE)=14.964 E(IMPR)=15.010 E(VDW )=78.136 E(ELEC)=97.474 | | E(HARM)=0.000 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=6.130 | | 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 607473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2914.854 E(kin)=6350.433 temperature=447.763 | | Etotal =-9265.287 grad(E)=34.508 E(BOND)=2253.765 E(ANGL)=1856.004 | | E(DIHE)=2317.520 E(IMPR)=314.971 E(VDW )=375.996 E(ELEC)=-16425.541 | | E(HARM)=0.000 E(CDIH)=12.437 E(NCS )=0.000 E(NOE )=29.560 | | 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)=-2875.275 E(kin)=6390.860 temperature=450.613 | | Etotal =-9266.135 grad(E)=34.399 E(BOND)=2214.541 E(ANGL)=1841.376 | | E(DIHE)=2278.232 E(IMPR)=331.402 E(VDW )=388.512 E(ELEC)=-16367.382 | | E(HARM)=0.000 E(CDIH)=11.152 E(NCS )=0.000 E(NOE )=36.033 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.707 E(kin)=33.542 temperature=2.365 | | Etotal =40.046 grad(E)=0.202 E(BOND)=43.660 E(ANGL)=32.255 | | E(DIHE)=18.572 E(IMPR)=12.183 E(VDW )=22.021 E(ELEC)=36.935 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=3.724 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2796.962 E(kin)=6404.286 temperature=451.560 | | Etotal =-9201.248 grad(E)=34.485 E(BOND)=2222.107 E(ANGL)=1870.207 | | E(DIHE)=2278.729 E(IMPR)=337.716 E(VDW )=406.152 E(ELEC)=-16366.114 | | E(HARM)=0.000 E(CDIH)=12.286 E(NCS )=0.000 E(NOE )=37.669 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.929 E(kin)=55.653 temperature=3.924 | | Etotal =83.529 grad(E)=0.298 E(BOND)=44.979 E(ANGL)=42.388 | | E(DIHE)=16.259 E(IMPR)=14.819 E(VDW )=66.238 E(ELEC)=82.399 | | E(HARM)=0.000 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=5.569 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 608296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2871.297 E(kin)=6349.339 temperature=447.686 | | Etotal =-9220.636 grad(E)=34.820 E(BOND)=2312.365 E(ANGL)=1854.886 | | E(DIHE)=2261.525 E(IMPR)=303.182 E(VDW )=413.921 E(ELEC)=-16421.584 | | E(HARM)=0.000 E(CDIH)=14.263 E(NCS )=0.000 E(NOE )=40.806 | | 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)=-2835.836 E(kin)=6377.666 temperature=449.683 | | Etotal =-9213.502 grad(E)=34.489 E(BOND)=2224.010 E(ANGL)=1874.256 | | E(DIHE)=2283.040 E(IMPR)=326.988 E(VDW )=381.531 E(ELEC)=-16352.006 | | E(HARM)=0.000 E(CDIH)=15.669 E(NCS )=0.000 E(NOE )=33.011 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.119 E(kin)=49.871 temperature=3.516 | | Etotal =52.925 grad(E)=0.254 E(BOND)=46.324 E(ANGL)=33.158 | | E(DIHE)=10.505 E(IMPR)=6.307 E(VDW )=28.371 E(ELEC)=51.952 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=5.536 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2806.680 E(kin)=6397.631 temperature=451.091 | | Etotal =-9204.311 grad(E)=34.486 E(BOND)=2222.583 E(ANGL)=1871.219 | | E(DIHE)=2279.806 E(IMPR)=335.034 E(VDW )=399.997 E(ELEC)=-16362.587 | | E(HARM)=0.000 E(CDIH)=13.131 E(NCS )=0.000 E(NOE )=36.505 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.744 E(kin)=55.476 temperature=3.912 | | Etotal =77.209 grad(E)=0.288 E(BOND)=45.327 E(ANGL)=40.318 | | E(DIHE)=15.144 E(IMPR)=14.008 E(VDW )=60.046 E(ELEC)=76.186 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=5.915 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 velocity [A/ps] : 0.00132 0.00013 0.02520 ang. mom. [amu A/ps] : -55596.33518-140769.01580 -82842.26084 kin. ener. [Kcal/mol] : 0.18102 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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)=-3084.391 E(kin)=6002.329 temperature=423.218 | | Etotal =-9086.720 grad(E)=34.460 E(BOND)=2270.261 E(ANGL)=1909.632 | | E(DIHE)=2261.525 E(IMPR)=424.455 E(VDW )=413.921 E(ELEC)=-16421.584 | | E(HARM)=0.000 E(CDIH)=14.263 E(NCS )=0.000 E(NOE )=40.806 | | 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 607889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3485.053 E(kin)=6036.676 temperature=425.640 | | Etotal =-9521.729 grad(E)=33.113 E(BOND)=2098.377 E(ANGL)=1780.037 | | E(DIHE)=2289.099 E(IMPR)=355.909 E(VDW )=407.920 E(ELEC)=-16485.290 | | E(HARM)=0.000 E(CDIH)=7.866 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3369.316 E(kin)=6075.879 temperature=428.404 | | Etotal =-9445.194 grad(E)=33.317 E(BOND)=2103.875 E(ANGL)=1774.732 | | E(DIHE)=2275.252 E(IMPR)=368.639 E(VDW )=403.090 E(ELEC)=-16414.439 | | E(HARM)=0.000 E(CDIH)=12.133 E(NCS )=0.000 E(NOE )=31.524 | | 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)=107.666 E(kin)=59.308 temperature=4.182 | | Etotal =76.217 grad(E)=0.225 E(BOND)=42.374 E(ANGL)=51.642 | | E(DIHE)=12.148 E(IMPR)=19.261 E(VDW )=26.459 E(ELEC)=30.709 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=4.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3585.831 E(kin)=5979.423 temperature=421.603 | | Etotal =-9565.253 grad(E)=33.215 E(BOND)=2105.727 E(ANGL)=1753.652 | | E(DIHE)=2271.145 E(IMPR)=362.029 E(VDW )=416.260 E(ELEC)=-16528.803 | | E(HARM)=0.000 E(CDIH)=16.304 E(NCS )=0.000 E(NOE )=38.434 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3532.868 E(kin)=6039.677 temperature=425.852 | | Etotal =-9572.546 grad(E)=33.057 E(BOND)=2069.921 E(ANGL)=1729.159 | | E(DIHE)=2287.305 E(IMPR)=352.292 E(VDW )=383.954 E(ELEC)=-16435.347 | | E(HARM)=0.000 E(CDIH)=12.746 E(NCS )=0.000 E(NOE )=27.424 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.037 E(kin)=39.480 temperature=2.784 | | Etotal =50.117 grad(E)=0.323 E(BOND)=36.792 E(ANGL)=25.649 | | E(DIHE)=11.137 E(IMPR)=9.522 E(VDW )=22.051 E(ELEC)=45.143 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=5.403 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3451.092 E(kin)=6057.778 temperature=427.128 | | Etotal =-9508.870 grad(E)=33.187 E(BOND)=2086.898 E(ANGL)=1751.945 | | E(DIHE)=2281.278 E(IMPR)=360.466 E(VDW )=393.522 E(ELEC)=-16424.893 | | E(HARM)=0.000 E(CDIH)=12.439 E(NCS )=0.000 E(NOE )=29.474 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.864 E(kin)=53.532 temperature=3.775 | | Etotal =90.637 grad(E)=0.307 E(BOND)=43.160 E(ANGL)=46.708 | | E(DIHE)=13.119 E(IMPR)=17.252 E(VDW )=26.167 E(ELEC)=39.997 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=5.260 | | 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 608048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3629.097 E(kin)=6083.662 temperature=428.953 | | Etotal =-9712.759 grad(E)=32.642 E(BOND)=2025.468 E(ANGL)=1754.047 | | E(DIHE)=2269.763 E(IMPR)=346.029 E(VDW )=443.333 E(ELEC)=-16599.188 | | E(HARM)=0.000 E(CDIH)=9.833 E(NCS )=0.000 E(NOE )=37.956 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3601.960 E(kin)=6034.178 temperature=425.464 | | Etotal =-9636.138 grad(E)=32.990 E(BOND)=2068.202 E(ANGL)=1741.106 | | E(DIHE)=2282.662 E(IMPR)=350.952 E(VDW )=425.486 E(ELEC)=-16554.656 | | E(HARM)=0.000 E(CDIH)=12.344 E(NCS )=0.000 E(NOE )=37.766 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.508 E(kin)=42.973 temperature=3.030 | | Etotal =45.601 grad(E)=0.341 E(BOND)=33.197 E(ANGL)=29.910 | | E(DIHE)=6.509 E(IMPR)=12.280 E(VDW )=17.433 E(ELEC)=35.855 | | E(HARM)=0.000 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=2.661 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3501.381 E(kin)=6049.912 temperature=426.573 | | Etotal =-9551.293 grad(E)=33.121 E(BOND)=2080.666 E(ANGL)=1748.332 | | E(DIHE)=2281.740 E(IMPR)=357.295 E(VDW )=404.177 E(ELEC)=-16468.148 | | E(HARM)=0.000 E(CDIH)=12.408 E(NCS )=0.000 E(NOE )=32.238 | | 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 150 steps ----------------------- | E(kin)+E(total)=117.312 E(kin)=51.476 temperature=3.630 | | Etotal =98.839 grad(E)=0.332 E(BOND)=41.072 E(ANGL)=42.175 | | E(DIHE)=11.371 E(IMPR)=16.395 E(VDW )=28.015 E(ELEC)=72.366 | | E(HARM)=0.000 E(CDIH)=3.763 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 607225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3592.424 E(kin)=6011.804 temperature=423.886 | | Etotal =-9604.228 grad(E)=32.776 E(BOND)=2055.695 E(ANGL)=1759.495 | | E(DIHE)=2273.186 E(IMPR)=338.517 E(VDW )=394.575 E(ELEC)=-16462.925 | | E(HARM)=0.000 E(CDIH)=10.458 E(NCS )=0.000 E(NOE )=26.771 | | 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)=-3615.049 E(kin)=6021.145 temperature=424.545 | | Etotal =-9636.194 grad(E)=32.986 E(BOND)=2063.651 E(ANGL)=1742.333 | | E(DIHE)=2280.466 E(IMPR)=348.460 E(VDW )=373.206 E(ELEC)=-16488.263 | | E(HARM)=0.000 E(CDIH)=10.369 E(NCS )=0.000 E(NOE )=33.585 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.371 E(kin)=34.600 temperature=2.440 | | Etotal =35.406 grad(E)=0.184 E(BOND)=29.409 E(ANGL)=25.168 | | E(DIHE)=6.262 E(IMPR)=9.911 E(VDW )=37.529 E(ELEC)=39.950 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=5.310 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3529.798 E(kin)=6042.720 temperature=426.066 | | Etotal =-9572.518 grad(E)=33.087 E(BOND)=2076.412 E(ANGL)=1746.832 | | E(DIHE)=2281.421 E(IMPR)=355.086 E(VDW )=396.434 E(ELEC)=-16473.177 | | E(HARM)=0.000 E(CDIH)=11.898 E(NCS )=0.000 E(NOE )=32.575 | | 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 200 steps ----------------------- | E(kin)+E(total)=113.060 E(kin)=49.414 temperature=3.484 | | Etotal =94.825 grad(E)=0.308 E(BOND)=39.188 E(ANGL)=38.719 | | E(DIHE)=10.348 E(IMPR)=15.518 E(VDW )=33.475 E(ELEC)=66.352 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=5.869 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 velocity [A/ps] : -0.01437 -0.02340 -0.02009 ang. mom. [amu A/ps] : 10470.78695 17797.47366-107495.78155 kin. ener. [Kcal/mol] : 0.32916 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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)=-3764.057 E(kin)=5689.779 temperature=401.181 | | Etotal =-9453.836 grad(E)=32.530 E(BOND)=2019.092 E(ANGL)=1811.083 | | E(DIHE)=2273.186 E(IMPR)=473.924 E(VDW )=394.575 E(ELEC)=-16462.925 | | E(HARM)=0.000 E(CDIH)=10.458 E(NCS )=0.000 E(NOE )=26.771 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4253.400 E(kin)=5701.615 temperature=402.015 | | Etotal =-9955.015 grad(E)=31.601 E(BOND)=1912.383 E(ANGL)=1645.749 | | E(DIHE)=2276.255 E(IMPR)=385.047 E(VDW )=451.215 E(ELEC)=-16678.324 | | E(HARM)=0.000 E(CDIH)=16.887 E(NCS )=0.000 E(NOE )=35.771 | | 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)=-4077.838 E(kin)=5732.770 temperature=404.212 | | Etotal =-9810.608 grad(E)=31.800 E(BOND)=1968.762 E(ANGL)=1672.557 | | E(DIHE)=2270.101 E(IMPR)=395.956 E(VDW )=422.074 E(ELEC)=-16582.442 | | E(HARM)=0.000 E(CDIH)=12.529 E(NCS )=0.000 E(NOE )=29.855 | | 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 50 steps ----------------------- | E(kin)+E(total)=133.986 E(kin)=51.991 temperature=3.666 | | Etotal =107.057 grad(E)=0.265 E(BOND)=37.403 E(ANGL)=38.338 | | E(DIHE)=7.547 E(IMPR)=20.912 E(VDW )=20.379 E(ELEC)=61.899 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=7.268 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4340.464 E(kin)=5687.166 temperature=400.997 | | Etotal =-10027.630 grad(E)=31.478 E(BOND)=1932.055 E(ANGL)=1640.875 | | E(DIHE)=2279.570 E(IMPR)=331.729 E(VDW )=493.537 E(ELEC)=-16753.774 | | E(HARM)=0.000 E(CDIH)=16.190 E(NCS )=0.000 E(NOE )=32.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4311.877 E(kin)=5683.551 temperature=400.742 | | Etotal =-9995.428 grad(E)=31.485 E(BOND)=1938.311 E(ANGL)=1652.835 | | E(DIHE)=2281.721 E(IMPR)=351.594 E(VDW )=453.423 E(ELEC)=-16717.653 | | E(HARM)=0.000 E(CDIH)=11.738 E(NCS )=0.000 E(NOE )=32.604 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.244 E(kin)=31.373 temperature=2.212 | | Etotal =30.584 grad(E)=0.172 E(BOND)=33.032 E(ANGL)=27.476 | | E(DIHE)=7.160 E(IMPR)=15.346 E(VDW )=25.489 E(ELEC)=37.297 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=3.335 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4194.857 E(kin)=5708.161 temperature=402.477 | | Etotal =-9903.018 grad(E)=31.642 E(BOND)=1953.536 E(ANGL)=1662.696 | | E(DIHE)=2275.911 E(IMPR)=373.775 E(VDW )=437.749 E(ELEC)=-16650.048 | | E(HARM)=0.000 E(CDIH)=12.133 E(NCS )=0.000 E(NOE )=31.230 | | 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 100 steps ----------------------- | E(kin)+E(total)=151.178 E(kin)=49.490 temperature=3.490 | | Etotal =121.400 grad(E)=0.273 E(BOND)=38.430 E(ANGL)=34.779 | | E(DIHE)=9.374 E(IMPR)=28.782 E(VDW )=27.896 E(ELEC)=84.745 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=5.819 | | 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 608304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4290.795 E(kin)=5685.140 temperature=400.854 | | Etotal =-9975.935 grad(E)=31.131 E(BOND)=1924.293 E(ANGL)=1601.115 | | E(DIHE)=2300.395 E(IMPR)=342.656 E(VDW )=422.949 E(ELEC)=-16613.888 | | E(HARM)=0.000 E(CDIH)=11.992 E(NCS )=0.000 E(NOE )=34.552 | | 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)=-4309.873 E(kin)=5665.823 temperature=399.492 | | Etotal =-9975.696 grad(E)=31.524 E(BOND)=1942.372 E(ANGL)=1637.498 | | E(DIHE)=2291.120 E(IMPR)=342.215 E(VDW )=437.470 E(ELEC)=-16665.116 | | E(HARM)=0.000 E(CDIH)=10.652 E(NCS )=0.000 E(NOE )=28.094 | | 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)=17.713 E(kin)=34.420 temperature=2.427 | | Etotal =34.520 grad(E)=0.178 E(BOND)=26.282 E(ANGL)=34.291 | | E(DIHE)=7.524 E(IMPR)=12.318 E(VDW )=36.516 E(ELEC)=41.324 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=4.437 | | 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)=-4233.196 E(kin)=5694.048 temperature=401.482 | | Etotal =-9927.244 grad(E)=31.603 E(BOND)=1949.815 E(ANGL)=1654.297 | | E(DIHE)=2280.981 E(IMPR)=363.255 E(VDW )=437.656 E(ELEC)=-16655.071 | | E(HARM)=0.000 E(CDIH)=11.639 E(NCS )=0.000 E(NOE )=30.184 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.206 E(kin)=49.256 temperature=3.473 | | Etotal =106.753 grad(E)=0.252 E(BOND)=35.249 E(ANGL)=36.599 | | E(DIHE)=11.351 E(IMPR)=28.709 E(VDW )=31.037 E(ELEC)=73.536 | | E(HARM)=0.000 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=5.596 | | 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 609399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4326.550 E(kin)=5668.941 temperature=399.712 | | Etotal =-9995.491 grad(E)=31.468 E(BOND)=1923.252 E(ANGL)=1623.932 | | E(DIHE)=2278.132 E(IMPR)=366.681 E(VDW )=506.864 E(ELEC)=-16748.315 | | E(HARM)=0.000 E(CDIH)=14.334 E(NCS )=0.000 E(NOE )=39.630 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4319.020 E(kin)=5678.158 temperature=400.361 | | Etotal =-9997.178 grad(E)=31.479 E(BOND)=1935.823 E(ANGL)=1638.998 | | E(DIHE)=2271.064 E(IMPR)=343.244 E(VDW )=438.927 E(ELEC)=-16672.522 | | E(HARM)=0.000 E(CDIH)=13.361 E(NCS )=0.000 E(NOE )=33.926 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.760 E(kin)=35.931 temperature=2.533 | | Etotal =40.940 grad(E)=0.262 E(BOND)=32.463 E(ANGL)=24.566 | | E(DIHE)=10.316 E(IMPR)=12.960 E(VDW )=28.842 E(ELEC)=44.877 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=2.842 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4254.652 E(kin)=5690.076 temperature=401.202 | | Etotal =-9944.727 grad(E)=31.572 E(BOND)=1946.317 E(ANGL)=1650.472 | | E(DIHE)=2278.501 E(IMPR)=358.252 E(VDW )=437.974 E(ELEC)=-16659.433 | | E(HARM)=0.000 E(CDIH)=12.070 E(NCS )=0.000 E(NOE )=31.120 | | 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 200 steps ----------------------- | E(kin)+E(total)=123.521 E(kin)=46.794 temperature=3.299 | | Etotal =99.414 grad(E)=0.260 E(BOND)=35.101 E(ANGL)=34.632 | | E(DIHE)=11.903 E(IMPR)=27.115 E(VDW )=30.508 E(ELEC)=67.943 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=5.304 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 velocity [A/ps] : 0.03541 0.01497 -0.00070 ang. mom. [amu A/ps] : 130044.52097-109787.23544-160946.31387 kin. ener. [Kcal/mol] : 0.42038 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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)=-4515.527 E(kin)=5317.712 temperature=374.947 | | Etotal =-9833.239 grad(E)=31.340 E(BOND)=1889.702 E(ANGL)=1673.060 | | E(DIHE)=2278.132 E(IMPR)=513.353 E(VDW )=506.864 E(ELEC)=-16748.315 | | E(HARM)=0.000 E(CDIH)=14.334 E(NCS )=0.000 E(NOE )=39.630 | | 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 610597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4951.689 E(kin)=5353.924 temperature=377.500 | | Etotal =-10305.613 grad(E)=30.169 E(BOND)=1810.797 E(ANGL)=1559.060 | | E(DIHE)=2301.596 E(IMPR)=333.965 E(VDW )=527.335 E(ELEC)=-16881.832 | | E(HARM)=0.000 E(CDIH)=9.938 E(NCS )=0.000 E(NOE )=33.528 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4814.732 E(kin)=5371.900 temperature=378.767 | | Etotal =-10186.632 grad(E)=30.303 E(BOND)=1853.388 E(ANGL)=1571.718 | | E(DIHE)=2275.192 E(IMPR)=376.619 E(VDW )=482.165 E(ELEC)=-16786.961 | | E(HARM)=0.000 E(CDIH)=10.142 E(NCS )=0.000 E(NOE )=31.104 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.844 E(kin)=51.791 temperature=3.652 | | Etotal =98.415 grad(E)=0.349 E(BOND)=28.033 E(ANGL)=42.670 | | E(DIHE)=11.718 E(IMPR)=43.869 E(VDW )=21.984 E(ELEC)=38.807 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=5.522 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5036.186 E(kin)=5317.110 temperature=374.904 | | Etotal =-10353.296 grad(E)=30.116 E(BOND)=1839.924 E(ANGL)=1517.644 | | E(DIHE)=2298.478 E(IMPR)=337.729 E(VDW )=436.157 E(ELEC)=-16828.334 | | E(HARM)=0.000 E(CDIH)=11.875 E(NCS )=0.000 E(NOE )=33.231 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5008.492 E(kin)=5327.930 temperature=375.667 | | Etotal =-10336.422 grad(E)=30.048 E(BOND)=1824.309 E(ANGL)=1523.913 | | E(DIHE)=2297.845 E(IMPR)=342.433 E(VDW )=462.121 E(ELEC)=-16829.212 | | E(HARM)=0.000 E(CDIH)=9.578 E(NCS )=0.000 E(NOE )=32.592 | | 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)=21.766 E(kin)=30.506 temperature=2.151 | | Etotal =32.730 grad(E)=0.207 E(BOND)=30.229 E(ANGL)=33.660 | | E(DIHE)=14.485 E(IMPR)=11.521 E(VDW )=25.020 E(ELEC)=31.196 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=3.825 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4911.612 E(kin)=5349.915 temperature=377.217 | | Etotal =-10261.527 grad(E)=30.175 E(BOND)=1838.848 E(ANGL)=1547.815 | | E(DIHE)=2286.519 E(IMPR)=359.526 E(VDW )=472.143 E(ELEC)=-16808.087 | | E(HARM)=0.000 E(CDIH)=9.860 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 100 steps ----------------------- | E(kin)+E(total)=132.918 E(kin)=47.852 temperature=3.374 | | Etotal =104.822 grad(E)=0.314 E(BOND)=32.576 E(ANGL)=45.257 | | E(DIHE)=17.374 E(IMPR)=36.343 E(VDW )=25.595 E(ELEC)=41.059 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=4.808 | | 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 613294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5072.937 E(kin)=5345.294 temperature=376.891 | | Etotal =-10418.231 grad(E)=29.909 E(BOND)=1813.676 E(ANGL)=1516.493 | | E(DIHE)=2276.312 E(IMPR)=350.124 E(VDW )=489.604 E(ELEC)=-16896.508 | | E(HARM)=0.000 E(CDIH)=12.875 E(NCS )=0.000 E(NOE )=19.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5081.426 E(kin)=5323.947 temperature=375.386 | | Etotal =-10405.373 grad(E)=29.962 E(BOND)=1817.672 E(ANGL)=1532.738 | | E(DIHE)=2291.446 E(IMPR)=348.347 E(VDW )=458.032 E(ELEC)=-16892.131 | | E(HARM)=0.000 E(CDIH)=8.625 E(NCS )=0.000 E(NOE )=29.899 | | 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)=15.682 E(kin)=27.501 temperature=1.939 | | Etotal =25.593 grad(E)=0.193 E(BOND)=21.489 E(ANGL)=24.737 | | E(DIHE)=9.980 E(IMPR)=14.430 E(VDW )=32.449 E(ELEC)=33.409 | | E(HARM)=0.000 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=7.012 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4968.217 E(kin)=5341.259 temperature=376.607 | | Etotal =-10309.476 grad(E)=30.104 E(BOND)=1831.790 E(ANGL)=1542.790 | | E(DIHE)=2288.161 E(IMPR)=355.799 E(VDW )=467.439 E(ELEC)=-16836.101 | | E(HARM)=0.000 E(CDIH)=9.448 E(NCS )=0.000 E(NOE )=31.198 | | E(COUP)=0.000 E(CARB)=0.000 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)=135.160 E(kin)=43.914 temperature=3.096 | | Etotal =110.189 grad(E)=0.297 E(BOND)=31.001 E(ANGL)=40.249 | | E(DIHE)=15.486 E(IMPR)=31.268 E(VDW )=28.844 E(ELEC)=55.368 | | E(HARM)=0.000 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=5.713 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5097.016 E(kin)=5334.744 temperature=376.148 | | Etotal =-10431.760 grad(E)=30.044 E(BOND)=1824.413 E(ANGL)=1535.353 | | E(DIHE)=2270.015 E(IMPR)=350.474 E(VDW )=472.303 E(ELEC)=-16928.043 | | E(HARM)=0.000 E(CDIH)=9.495 E(NCS )=0.000 E(NOE )=34.230 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5099.394 E(kin)=5321.358 temperature=375.204 | | Etotal =-10420.752 grad(E)=29.932 E(BOND)=1815.006 E(ANGL)=1514.107 | | E(DIHE)=2273.489 E(IMPR)=349.038 E(VDW )=488.560 E(ELEC)=-16903.337 | | E(HARM)=0.000 E(CDIH)=9.077 E(NCS )=0.000 E(NOE )=33.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.625 E(kin)=34.181 temperature=2.410 | | Etotal =37.021 grad(E)=0.210 E(BOND)=23.370 E(ANGL)=22.999 | | E(DIHE)=8.606 E(IMPR)=8.121 E(VDW )=18.892 E(ELEC)=36.128 | | E(HARM)=0.000 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=7.758 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5001.011 E(kin)=5336.284 temperature=376.256 | | Etotal =-10337.295 grad(E)=30.061 E(BOND)=1827.594 E(ANGL)=1535.619 | | E(DIHE)=2284.493 E(IMPR)=354.109 E(VDW )=472.719 E(ELEC)=-16852.910 | | E(HARM)=0.000 E(CDIH)=9.355 E(NCS )=0.000 E(NOE )=31.726 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.514 E(kin)=42.576 temperature=3.002 | | Etotal =108.492 grad(E)=0.288 E(BOND)=30.168 E(ANGL)=38.749 | | E(DIHE)=15.451 E(IMPR)=27.538 E(VDW )=28.228 E(ELEC)=58.933 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=6.353 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 velocity [A/ps] : 0.00147 -0.03497 0.05654 ang. mom. [amu A/ps] : 45535.88186 67882.82555-112591.25124 kin. ener. [Kcal/mol] : 1.25693 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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)=-5389.679 E(kin)=4885.316 temperature=344.459 | | Etotal =-10274.995 grad(E)=30.005 E(BOND)=1792.094 E(ANGL)=1584.247 | | E(DIHE)=2270.015 E(IMPR)=490.664 E(VDW )=472.303 E(ELEC)=-16928.043 | | E(HARM)=0.000 E(CDIH)=9.495 E(NCS )=0.000 E(NOE )=34.230 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5743.828 E(kin)=4978.329 temperature=351.017 | | Etotal =-10722.157 grad(E)=29.488 E(BOND)=1711.078 E(ANGL)=1532.587 | | E(DIHE)=2286.927 E(IMPR)=349.222 E(VDW )=483.656 E(ELEC)=-17117.642 | | E(HARM)=0.000 E(CDIH)=11.086 E(NCS )=0.000 E(NOE )=20.930 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5585.736 E(kin)=5009.564 temperature=353.219 | | Etotal =-10595.300 grad(E)=29.354 E(BOND)=1732.907 E(ANGL)=1486.706 | | E(DIHE)=2289.981 E(IMPR)=376.374 E(VDW )=442.605 E(ELEC)=-16963.186 | | E(HARM)=0.000 E(CDIH)=10.260 E(NCS )=0.000 E(NOE )=29.055 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.904 E(kin)=40.434 temperature=2.851 | | Etotal =114.410 grad(E)=0.396 E(BOND)=34.671 E(ANGL)=41.371 | | E(DIHE)=9.924 E(IMPR)=28.889 E(VDW )=23.027 E(ELEC)=72.091 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=6.513 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5917.450 E(kin)=4940.080 temperature=348.320 | | Etotal =-10857.529 grad(E)=29.241 E(BOND)=1684.349 E(ANGL)=1482.751 | | E(DIHE)=2295.858 E(IMPR)=304.797 E(VDW )=501.420 E(ELEC)=-17170.637 | | E(HARM)=0.000 E(CDIH)=7.248 E(NCS )=0.000 E(NOE )=36.685 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5837.799 E(kin)=4984.724 temperature=351.468 | | Etotal =-10822.522 grad(E)=29.002 E(BOND)=1714.958 E(ANGL)=1450.131 | | E(DIHE)=2294.337 E(IMPR)=338.815 E(VDW )=466.149 E(ELEC)=-17126.466 | | E(HARM)=0.000 E(CDIH)=9.173 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)=49.752 E(kin)=38.872 temperature=2.741 | | Etotal =62.193 grad(E)=0.407 E(BOND)=33.242 E(ANGL)=27.537 | | E(DIHE)=8.000 E(IMPR)=17.792 E(VDW )=25.266 E(ELEC)=39.114 | | E(HARM)=0.000 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=3.592 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5711.767 E(kin)=4997.144 temperature=352.344 | | Etotal =-10708.911 grad(E)=29.178 E(BOND)=1723.932 E(ANGL)=1468.419 | | E(DIHE)=2292.159 E(IMPR)=357.594 E(VDW )=454.377 E(ELEC)=-17044.826 | | E(HARM)=0.000 E(CDIH)=9.716 E(NCS )=0.000 E(NOE )=29.717 | | 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 100 steps ----------------------- | E(kin)+E(total)=155.152 E(kin)=41.560 temperature=2.930 | | Etotal =146.241 grad(E)=0.438 E(BOND)=35.130 E(ANGL)=39.615 | | E(DIHE)=9.273 E(IMPR)=30.467 E(VDW )=26.887 E(ELEC)=100.143 | | E(HARM)=0.000 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=5.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5930.259 E(kin)=4953.272 temperature=349.250 | | Etotal =-10883.531 grad(E)=29.156 E(BOND)=1709.115 E(ANGL)=1431.914 | | E(DIHE)=2289.708 E(IMPR)=327.631 E(VDW )=547.139 E(ELEC)=-17242.158 | | E(HARM)=0.000 E(CDIH)=15.583 E(NCS )=0.000 E(NOE )=37.537 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5963.413 E(kin)=4965.595 temperature=350.119 | | Etotal =-10929.008 grad(E)=28.872 E(BOND)=1705.048 E(ANGL)=1418.945 | | E(DIHE)=2289.534 E(IMPR)=325.159 E(VDW )=468.433 E(ELEC)=-17184.248 | | E(HARM)=0.000 E(CDIH)=11.989 E(NCS )=0.000 E(NOE )=36.133 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.569 E(kin)=41.116 temperature=2.899 | | Etotal =43.869 grad(E)=0.302 E(BOND)=28.990 E(ANGL)=28.808 | | E(DIHE)=9.269 E(IMPR)=12.549 E(VDW )=57.350 E(ELEC)=58.277 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=2.894 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5795.649 E(kin)=4986.627 temperature=351.602 | | Etotal =-10782.277 grad(E)=29.076 E(BOND)=1717.638 E(ANGL)=1451.927 | | E(DIHE)=2291.284 E(IMPR)=346.782 E(VDW )=459.062 E(ELEC)=-17091.300 | | E(HARM)=0.000 E(CDIH)=10.474 E(NCS )=0.000 E(NOE )=31.856 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.085 E(kin)=44.002 temperature=3.103 | | Etotal =160.200 grad(E)=0.424 E(BOND)=34.382 E(ANGL)=43.206 | | E(DIHE)=9.354 E(IMPR)=30.085 E(VDW )=40.276 E(ELEC)=110.170 | | E(HARM)=0.000 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=5.538 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5988.504 E(kin)=4986.156 temperature=351.569 | | Etotal =-10974.660 grad(E)=28.957 E(BOND)=1712.370 E(ANGL)=1442.324 | | E(DIHE)=2291.964 E(IMPR)=330.677 E(VDW )=572.231 E(ELEC)=-17367.933 | | E(HARM)=0.000 E(CDIH)=9.193 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5947.243 E(kin)=4971.679 temperature=350.548 | | Etotal =-10918.922 grad(E)=28.947 E(BOND)=1717.964 E(ANGL)=1447.893 | | E(DIHE)=2278.381 E(IMPR)=337.574 E(VDW )=564.019 E(ELEC)=-17308.857 | | E(HARM)=0.000 E(CDIH)=10.073 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)=16.220 E(kin)=29.703 temperature=2.094 | | Etotal =35.819 grad(E)=0.223 E(BOND)=30.365 E(ANGL)=24.754 | | E(DIHE)=8.990 E(IMPR)=15.249 E(VDW )=24.070 E(ELEC)=62.941 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=9.086 | | 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)=-5833.548 E(kin)=4982.890 temperature=351.339 | | Etotal =-10816.438 grad(E)=29.044 E(BOND)=1717.719 E(ANGL)=1450.919 | | E(DIHE)=2288.058 E(IMPR)=344.480 E(VDW )=485.301 E(ELEC)=-17145.689 | | E(HARM)=0.000 E(CDIH)=10.374 E(NCS )=0.000 E(NOE )=32.400 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.633 E(kin)=41.408 temperature=2.920 | | Etotal =151.888 grad(E)=0.387 E(BOND)=33.423 E(ANGL)=39.450 | | E(DIHE)=10.818 E(IMPR)=27.438 E(VDW )=58.540 E(ELEC)=137.725 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=6.673 | | E(COUP)=0.000 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] : -11.23073 -22.32417 -2.88507 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 velocity [A/ps] : -0.01789 0.02366 -0.02768 ang. mom. [amu A/ps] : -81096.83853 64449.96369 -38840.07337 kin. ener. [Kcal/mol] : 0.46800 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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)=-6106.351 E(kin)=4717.921 temperature=332.656 | | Etotal =-10824.271 grad(E)=29.044 E(BOND)=1682.498 E(ANGL)=1490.314 | | E(DIHE)=2291.964 E(IMPR)=462.948 E(VDW )=572.231 E(ELEC)=-17367.933 | | E(HARM)=0.000 E(CDIH)=9.193 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6676.864 E(kin)=4592.377 temperature=323.804 | | Etotal =-11269.241 grad(E)=28.049 E(BOND)=1634.094 E(ANGL)=1403.987 | | E(DIHE)=2286.796 E(IMPR)=307.229 E(VDW )=628.529 E(ELEC)=-17582.319 | | E(HARM)=0.000 E(CDIH)=17.357 E(NCS )=0.000 E(NOE )=35.087 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6527.066 E(kin)=4676.540 temperature=329.738 | | Etotal =-11203.606 grad(E)=28.104 E(BOND)=1656.951 E(ANGL)=1403.756 | | E(DIHE)=2291.566 E(IMPR)=336.710 E(VDW )=589.052 E(ELEC)=-17525.095 | | E(HARM)=0.000 E(CDIH)=11.485 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.692 E(kin)=65.438 temperature=4.614 | | Etotal =126.537 grad(E)=0.294 E(BOND)=38.606 E(ANGL)=28.569 | | E(DIHE)=8.809 E(IMPR)=35.136 E(VDW )=20.070 E(ELEC)=57.005 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=4.425 | | 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 621348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6731.619 E(kin)=4589.859 temperature=323.627 | | Etotal =-11321.478 grad(E)=27.806 E(BOND)=1609.508 E(ANGL)=1408.357 | | E(DIHE)=2297.162 E(IMPR)=319.756 E(VDW )=576.446 E(ELEC)=-17572.001 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=33.797 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6731.939 E(kin)=4615.643 temperature=325.445 | | Etotal =-11347.582 grad(E)=27.781 E(BOND)=1628.088 E(ANGL)=1347.745 | | E(DIHE)=2282.625 E(IMPR)=324.918 E(VDW )=603.980 E(ELEC)=-17582.664 | | E(HARM)=0.000 E(CDIH)=15.606 E(NCS )=0.000 E(NOE )=32.120 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.541 E(kin)=32.131 temperature=2.266 | | Etotal =32.805 grad(E)=0.184 E(BOND)=42.275 E(ANGL)=29.105 | | E(DIHE)=7.610 E(IMPR)=17.625 E(VDW )=31.309 E(ELEC)=35.686 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=5.481 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6629.502 E(kin)=4646.092 temperature=327.591 | | Etotal =-11275.594 grad(E)=27.942 E(BOND)=1642.520 E(ANGL)=1375.751 | | E(DIHE)=2287.096 E(IMPR)=330.814 E(VDW )=596.516 E(ELEC)=-17553.880 | | E(HARM)=0.000 E(CDIH)=13.545 E(NCS )=0.000 E(NOE )=32.045 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.494 E(kin)=59.870 temperature=4.221 | | Etotal =117.159 grad(E)=0.294 E(BOND)=42.977 E(ANGL)=40.199 | | E(DIHE)=9.367 E(IMPR)=28.414 E(VDW )=27.336 E(ELEC)=55.588 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=4.981 | | 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 621800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6805.215 E(kin)=4595.513 temperature=324.025 | | Etotal =-11400.728 grad(E)=27.813 E(BOND)=1632.551 E(ANGL)=1356.955 | | E(DIHE)=2284.003 E(IMPR)=315.243 E(VDW )=554.585 E(ELEC)=-17585.847 | | E(HARM)=0.000 E(CDIH)=10.605 E(NCS )=0.000 E(NOE )=31.177 | | 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)=-6737.218 E(kin)=4619.248 temperature=325.699 | | Etotal =-11356.465 grad(E)=27.771 E(BOND)=1627.836 E(ANGL)=1345.805 | | E(DIHE)=2293.559 E(IMPR)=329.575 E(VDW )=570.772 E(ELEC)=-17565.853 | | E(HARM)=0.000 E(CDIH)=11.225 E(NCS )=0.000 E(NOE )=30.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.348 E(kin)=31.573 temperature=2.226 | | Etotal =50.086 grad(E)=0.185 E(BOND)=31.028 E(ANGL)=22.228 | | E(DIHE)=5.225 E(IMPR)=10.362 E(VDW )=10.695 E(ELEC)=35.076 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=2.170 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6665.407 E(kin)=4637.144 temperature=326.960 | | Etotal =-11302.551 grad(E)=27.885 E(BOND)=1637.625 E(ANGL)=1365.769 | | E(DIHE)=2289.250 E(IMPR)=330.401 E(VDW )=587.934 E(ELEC)=-17557.871 | | E(HARM)=0.000 E(CDIH)=12.772 E(NCS )=0.000 E(NOE )=31.569 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.360 E(kin)=53.684 temperature=3.785 | | Etotal =106.960 grad(E)=0.275 E(BOND)=40.002 E(ANGL)=37.964 | | E(DIHE)=8.768 E(IMPR)=23.966 E(VDW )=26.145 E(ELEC)=50.020 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=4.309 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6830.009 E(kin)=4605.269 temperature=324.713 | | Etotal =-11435.279 grad(E)=27.558 E(BOND)=1634.665 E(ANGL)=1300.814 | | E(DIHE)=2289.315 E(IMPR)=336.265 E(VDW )=515.696 E(ELEC)=-17554.019 | | E(HARM)=0.000 E(CDIH)=11.563 E(NCS )=0.000 E(NOE )=30.423 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6826.722 E(kin)=4611.637 temperature=325.162 | | Etotal =-11438.359 grad(E)=27.643 E(BOND)=1621.450 E(ANGL)=1341.486 | | E(DIHE)=2284.837 E(IMPR)=337.099 E(VDW )=587.034 E(ELEC)=-17652.247 | | E(HARM)=0.000 E(CDIH)=10.920 E(NCS )=0.000 E(NOE )=31.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.951 E(kin)=26.904 temperature=1.897 | | Etotal =26.974 grad(E)=0.140 E(BOND)=35.241 E(ANGL)=17.917 | | E(DIHE)=7.117 E(IMPR)=11.851 E(VDW )=27.096 E(ELEC)=34.525 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=5.362 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6705.736 E(kin)=4630.767 temperature=326.511 | | Etotal =-11336.503 grad(E)=27.825 E(BOND)=1633.581 E(ANGL)=1359.698 | | E(DIHE)=2288.147 E(IMPR)=332.075 E(VDW )=587.709 E(ELEC)=-17581.465 | | E(HARM)=0.000 E(CDIH)=12.309 E(NCS )=0.000 E(NOE )=31.442 | | 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 200 steps ----------------------- | E(kin)+E(total)=142.601 E(kin)=49.643 temperature=3.500 | | Etotal =110.546 grad(E)=0.269 E(BOND)=39.493 E(ANGL)=35.662 | | E(DIHE)=8.601 E(IMPR)=21.778 E(VDW )=26.389 E(ELEC)=62.004 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=4.600 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 velocity [A/ps] : -0.00939 0.01327 0.05948 ang. mom. [amu A/ps] : 143185.79384-272060.90781 -45290.52994 kin. ener. [Kcal/mol] : 1.08096 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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)=-7120.344 E(kin)=4169.841 temperature=294.011 | | Etotal =-11290.186 grad(E)=27.719 E(BOND)=1605.730 E(ANGL)=1344.902 | | E(DIHE)=2289.315 E(IMPR)=466.205 E(VDW )=515.696 E(ELEC)=-17554.019 | | E(HARM)=0.000 E(CDIH)=11.563 E(NCS )=0.000 E(NOE )=30.423 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7446.859 E(kin)=4261.472 temperature=300.472 | | Etotal =-11708.331 grad(E)=27.212 E(BOND)=1528.760 E(ANGL)=1265.942 | | E(DIHE)=2274.121 E(IMPR)=297.757 E(VDW )=569.613 E(ELEC)=-17699.410 | | E(HARM)=0.000 E(CDIH)=15.035 E(NCS )=0.000 E(NOE )=39.852 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7310.763 E(kin)=4296.571 temperature=302.947 | | Etotal =-11607.335 grad(E)=27.256 E(BOND)=1551.407 E(ANGL)=1297.568 | | E(DIHE)=2273.414 E(IMPR)=329.009 E(VDW )=549.914 E(ELEC)=-17656.537 | | E(HARM)=0.000 E(CDIH)=13.507 E(NCS )=0.000 E(NOE )=34.383 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.118 E(kin)=42.959 temperature=3.029 | | Etotal =118.989 grad(E)=0.309 E(BOND)=39.849 E(ANGL)=38.944 | | E(DIHE)=5.464 E(IMPR)=32.881 E(VDW )=16.447 E(ELEC)=53.598 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=4.711 | | 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 624032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7523.889 E(kin)=4222.677 temperature=297.737 | | Etotal =-11746.566 grad(E)=27.456 E(BOND)=1542.684 E(ANGL)=1299.267 | | E(DIHE)=2277.056 E(IMPR)=315.830 E(VDW )=537.901 E(ELEC)=-17769.671 | | E(HARM)=0.000 E(CDIH)=19.401 E(NCS )=0.000 E(NOE )=30.967 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7526.489 E(kin)=4264.224 temperature=300.666 | | Etotal =-11790.713 grad(E)=26.935 E(BOND)=1531.692 E(ANGL)=1251.264 | | E(DIHE)=2284.189 E(IMPR)=312.328 E(VDW )=580.906 E(ELEC)=-17797.010 | | E(HARM)=0.000 E(CDIH)=13.881 E(NCS )=0.000 E(NOE )=32.037 | | 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)=28.421 E(kin)=36.681 temperature=2.586 | | Etotal =36.338 grad(E)=0.366 E(BOND)=26.148 E(ANGL)=32.265 | | E(DIHE)=5.123 E(IMPR)=13.419 E(VDW )=14.878 E(ELEC)=36.575 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=2.388 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7418.626 E(kin)=4280.398 temperature=301.807 | | Etotal =-11699.024 grad(E)=27.095 E(BOND)=1541.549 E(ANGL)=1274.416 | | E(DIHE)=2278.801 E(IMPR)=320.669 E(VDW )=565.410 E(ELEC)=-17726.773 | | E(HARM)=0.000 E(CDIH)=13.694 E(NCS )=0.000 E(NOE )=33.210 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.390 E(kin)=43.094 temperature=3.038 | | Etotal =127.068 grad(E)=0.375 E(BOND)=35.114 E(ANGL)=42.601 | | E(DIHE)=7.555 E(IMPR)=26.461 E(VDW )=22.046 E(ELEC)=83.895 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=3.915 | | 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 625039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7610.958 E(kin)=4284.927 temperature=302.126 | | Etotal =-11895.885 grad(E)=26.858 E(BOND)=1502.787 E(ANGL)=1270.565 | | E(DIHE)=2277.076 E(IMPR)=294.381 E(VDW )=678.793 E(ELEC)=-17959.720 | | E(HARM)=0.000 E(CDIH)=10.494 E(NCS )=0.000 E(NOE )=29.738 | | 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)=-7568.868 E(kin)=4266.967 temperature=300.860 | | Etotal =-11835.835 grad(E)=26.879 E(BOND)=1533.770 E(ANGL)=1284.389 | | E(DIHE)=2268.075 E(IMPR)=303.500 E(VDW )=652.708 E(ELEC)=-17924.771 | | E(HARM)=0.000 E(CDIH)=16.439 E(NCS )=0.000 E(NOE )=30.055 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.149 E(kin)=34.532 temperature=2.435 | | Etotal =39.220 grad(E)=0.283 E(BOND)=27.918 E(ANGL)=29.698 | | E(DIHE)=7.325 E(IMPR)=17.689 E(VDW )=72.007 E(ELEC)=71.323 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=2.972 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7468.707 E(kin)=4275.921 temperature=301.491 | | Etotal =-11744.628 grad(E)=27.023 E(BOND)=1538.956 E(ANGL)=1277.741 | | E(DIHE)=2275.226 E(IMPR)=314.946 E(VDW )=594.510 E(ELEC)=-17792.773 | | E(HARM)=0.000 E(CDIH)=14.609 E(NCS )=0.000 E(NOE )=32.158 | | 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 150 steps ----------------------- | E(kin)+E(total)=135.937 E(kin)=40.934 temperature=2.886 | | Etotal =124.243 grad(E)=0.362 E(BOND)=33.094 E(ANGL)=39.064 | | E(DIHE)=9.028 E(IMPR)=25.231 E(VDW )=61.204 E(ELEC)=122.881 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=3.921 | | 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 626545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7667.510 E(kin)=4250.087 temperature=299.669 | | Etotal =-11917.597 grad(E)=26.808 E(BOND)=1574.025 E(ANGL)=1293.880 | | E(DIHE)=2277.340 E(IMPR)=292.711 E(VDW )=728.039 E(ELEC)=-18127.539 | | E(HARM)=0.000 E(CDIH)=10.578 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7614.915 E(kin)=4260.889 temperature=300.431 | | Etotal =-11875.804 grad(E)=26.824 E(BOND)=1534.066 E(ANGL)=1265.284 | | E(DIHE)=2286.800 E(IMPR)=296.896 E(VDW )=667.829 E(ELEC)=-17969.499 | | E(HARM)=0.000 E(CDIH)=13.648 E(NCS )=0.000 E(NOE )=29.171 | | 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)=20.997 E(kin)=38.013 temperature=2.680 | | Etotal =44.914 grad(E)=0.266 E(BOND)=32.331 E(ANGL)=31.896 | | E(DIHE)=7.685 E(IMPR)=17.733 E(VDW )=19.218 E(ELEC)=53.846 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=2.325 | | E(COUP)=0.000 E(CARB)=0.000 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)=-7505.259 E(kin)=4272.163 temperature=301.226 | | Etotal =-11777.422 grad(E)=26.974 E(BOND)=1537.734 E(ANGL)=1274.626 | | E(DIHE)=2278.119 E(IMPR)=310.433 E(VDW )=612.839 E(ELEC)=-17836.954 | | E(HARM)=0.000 E(CDIH)=14.369 E(NCS )=0.000 E(NOE )=31.412 | | 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 200 steps ----------------------- | E(kin)+E(total)=134.080 E(kin)=40.747 temperature=2.873 | | Etotal =123.725 grad(E)=0.351 E(BOND)=32.973 E(ANGL)=37.788 | | E(DIHE)=10.050 E(IMPR)=24.842 E(VDW )=62.528 E(ELEC)=133.812 | | E(HARM)=0.000 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=3.815 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 velocity [A/ps] : 0.00285 0.03640 -0.01416 ang. mom. [amu A/ps] : 29943.90829 255254.72623 -35327.36706 kin. ener. [Kcal/mol] : 0.43602 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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)=-7985.862 E(kin)=3825.729 temperature=269.748 | | Etotal =-11811.591 grad(E)=27.103 E(BOND)=1546.609 E(ANGL)=1342.592 | | E(DIHE)=2277.340 E(IMPR)=377.422 E(VDW )=728.039 E(ELEC)=-18127.539 | | E(HARM)=0.000 E(CDIH)=10.578 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 | ------------------------------------------------------------------------------- NBONDS: found 627879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8237.033 E(kin)=3987.728 temperature=281.171 | | Etotal =-12224.762 grad(E)=25.962 E(BOND)=1466.633 E(ANGL)=1205.776 | | E(DIHE)=2288.563 E(IMPR)=289.829 E(VDW )=688.277 E(ELEC)=-18211.567 | | E(HARM)=0.000 E(CDIH)=16.279 E(NCS )=0.000 E(NOE )=31.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8127.073 E(kin)=3933.953 temperature=277.379 | | Etotal =-12061.026 grad(E)=26.191 E(BOND)=1476.832 E(ANGL)=1237.843 | | E(DIHE)=2285.535 E(IMPR)=305.861 E(VDW )=648.293 E(ELEC)=-18057.236 | | E(HARM)=0.000 E(CDIH)=14.138 E(NCS )=0.000 E(NOE )=27.708 | | 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 50 steps ----------------------- | E(kin)+E(total)=66.303 E(kin)=29.016 temperature=2.046 | | Etotal =65.561 grad(E)=0.217 E(BOND)=27.596 E(ANGL)=25.186 | | E(DIHE)=6.658 E(IMPR)=21.025 E(VDW )=45.170 E(ELEC)=50.318 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=3.191 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8382.633 E(kin)=3853.187 temperature=271.684 | | Etotal =-12235.819 grad(E)=25.829 E(BOND)=1457.771 E(ANGL)=1194.779 | | E(DIHE)=2311.527 E(IMPR)=294.183 E(VDW )=618.187 E(ELEC)=-18157.083 | | E(HARM)=0.000 E(CDIH)=13.241 E(NCS )=0.000 E(NOE )=31.577 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8358.838 E(kin)=3914.891 temperature=276.035 | | Etotal =-12273.729 grad(E)=25.825 E(BOND)=1449.285 E(ANGL)=1197.486 | | E(DIHE)=2293.530 E(IMPR)=294.167 E(VDW )=650.293 E(ELEC)=-18204.644 | | E(HARM)=0.000 E(CDIH)=14.359 E(NCS )=0.000 E(NOE )=31.795 | | 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 50 steps ----------------------- | E(kin)+E(total)=39.712 E(kin)=30.921 temperature=2.180 | | Etotal =33.113 grad(E)=0.265 E(BOND)=30.743 E(ANGL)=20.251 | | E(DIHE)=12.465 E(IMPR)=9.389 E(VDW )=32.825 E(ELEC)=39.035 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=3.958 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8242.956 E(kin)=3924.422 temperature=276.707 | | Etotal =-12167.378 grad(E)=26.008 E(BOND)=1463.058 E(ANGL)=1217.664 | | E(DIHE)=2289.532 E(IMPR)=300.014 E(VDW )=649.293 E(ELEC)=-18130.940 | | E(HARM)=0.000 E(CDIH)=14.248 E(NCS )=0.000 E(NOE )=29.751 | | E(COUP)=0.000 E(CARB)=0.000 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)=128.123 E(kin)=31.462 temperature=2.218 | | Etotal =118.355 grad(E)=0.304 E(BOND)=32.296 E(ANGL)=30.486 | | E(DIHE)=10.762 E(IMPR)=17.300 E(VDW )=39.496 E(ELEC)=86.372 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=4.135 | | 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 628995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8495.260 E(kin)=3920.450 temperature=276.427 | | Etotal =-12415.710 grad(E)=25.446 E(BOND)=1443.037 E(ANGL)=1139.929 | | E(DIHE)=2275.467 E(IMPR)=290.359 E(VDW )=777.344 E(ELEC)=-18374.458 | | E(HARM)=0.000 E(CDIH)=6.882 E(NCS )=0.000 E(NOE )=25.730 | | 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)=-8418.363 E(kin)=3915.583 temperature=276.084 | | Etotal =-12333.946 grad(E)=25.737 E(BOND)=1449.281 E(ANGL)=1165.240 | | E(DIHE)=2295.369 E(IMPR)=300.527 E(VDW )=700.077 E(ELEC)=-18288.204 | | E(HARM)=0.000 E(CDIH)=10.542 E(NCS )=0.000 E(NOE )=33.223 | | 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 50 steps ----------------------- | E(kin)+E(total)=54.416 E(kin)=31.653 temperature=2.232 | | Etotal =65.693 grad(E)=0.254 E(BOND)=28.523 E(ANGL)=25.969 | | E(DIHE)=11.138 E(IMPR)=14.138 E(VDW )=37.828 E(ELEC)=84.659 | | E(HARM)=0.000 E(CDIH)=2.454 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 150 steps ----------------------------- | E(kin)+E(total)=-8301.425 E(kin)=3921.476 temperature=276.499 | | Etotal =-12222.900 grad(E)=25.917 E(BOND)=1458.466 E(ANGL)=1200.190 | | E(DIHE)=2291.478 E(IMPR)=300.185 E(VDW )=666.221 E(ELEC)=-18183.361 | | E(HARM)=0.000 E(CDIH)=13.013 E(NCS )=0.000 E(NOE )=30.909 | | 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)=136.996 E(kin)=31.800 temperature=2.242 | | Etotal =130.164 grad(E)=0.315 E(BOND)=31.761 E(ANGL)=38.146 | | E(DIHE)=11.231 E(IMPR)=16.316 E(VDW )=45.717 E(ELEC)=113.395 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=4.015 | | 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 632247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8571.313 E(kin)=3915.443 temperature=276.074 | | Etotal =-12486.756 grad(E)=25.317 E(BOND)=1434.215 E(ANGL)=1128.554 | | E(DIHE)=2276.664 E(IMPR)=300.765 E(VDW )=790.904 E(ELEC)=-18464.179 | | E(HARM)=0.000 E(CDIH)=9.566 E(NCS )=0.000 E(NOE )=36.756 | | 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)=-8509.453 E(kin)=3909.206 temperature=275.634 | | Etotal =-12418.659 grad(E)=25.594 E(BOND)=1440.020 E(ANGL)=1175.239 | | E(DIHE)=2274.743 E(IMPR)=287.372 E(VDW )=837.647 E(ELEC)=-18478.578 | | E(HARM)=0.000 E(CDIH)=11.391 E(NCS )=0.000 E(NOE )=33.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.799 E(kin)=26.238 temperature=1.850 | | Etotal =41.298 grad(E)=0.198 E(BOND)=29.888 E(ANGL)=23.480 | | E(DIHE)=7.191 E(IMPR)=16.325 E(VDW )=33.891 E(ELEC)=44.491 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=6.636 | | E(COUP)=0.000 E(CARB)=0.000 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)=-8353.432 E(kin)=3918.408 temperature=276.283 | | Etotal =-12271.840 grad(E)=25.836 E(BOND)=1453.854 E(ANGL)=1193.952 | | E(DIHE)=2287.294 E(IMPR)=296.982 E(VDW )=709.077 E(ELEC)=-18257.166 | | E(HARM)=0.000 E(CDIH)=12.607 E(NCS )=0.000 E(NOE )=31.558 | | 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 200 steps ----------------------- | E(kin)+E(total)=149.521 E(kin)=30.964 temperature=2.183 | | Etotal =142.544 grad(E)=0.322 E(BOND)=32.306 E(ANGL)=36.687 | | E(DIHE)=12.651 E(IMPR)=17.236 E(VDW )=85.818 E(ELEC)=162.726 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=4.936 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 velocity [A/ps] : 0.01413 0.00103 -0.01272 ang. mom. [amu A/ps] : 31224.20135-145123.73097 82638.35905 kin. ener. [Kcal/mol] : 0.10307 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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)=-8740.547 E(kin)=3645.587 temperature=257.047 | | Etotal =-12386.134 grad(E)=25.886 E(BOND)=1410.856 E(ANGL)=1170.441 | | E(DIHE)=2276.664 E(IMPR)=382.859 E(VDW )=790.904 E(ELEC)=-18464.179 | | E(HARM)=0.000 E(CDIH)=9.566 E(NCS )=0.000 E(NOE )=36.756 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9184.823 E(kin)=3566.684 temperature=251.483 | | Etotal =-12751.507 grad(E)=25.220 E(BOND)=1377.018 E(ANGL)=1095.168 | | E(DIHE)=2277.214 E(IMPR)=292.509 E(VDW )=762.601 E(ELEC)=-18596.041 | | E(HARM)=0.000 E(CDIH)=15.101 E(NCS )=0.000 E(NOE )=24.921 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9032.948 E(kin)=3599.086 temperature=253.768 | | Etotal =-12632.034 grad(E)=25.268 E(BOND)=1403.883 E(ANGL)=1121.843 | | E(DIHE)=2277.181 E(IMPR)=292.415 E(VDW )=771.646 E(ELEC)=-18545.211 | | E(HARM)=0.000 E(CDIH)=11.532 E(NCS )=0.000 E(NOE )=34.677 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.842 E(kin)=34.071 temperature=2.402 | | Etotal =95.740 grad(E)=0.279 E(BOND)=23.992 E(ANGL)=32.026 | | E(DIHE)=8.961 E(IMPR)=24.651 E(VDW )=14.498 E(ELEC)=37.410 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=6.302 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9304.153 E(kin)=3537.875 temperature=249.452 | | Etotal =-12842.027 grad(E)=24.983 E(BOND)=1414.268 E(ANGL)=1101.626 | | E(DIHE)=2294.565 E(IMPR)=281.190 E(VDW )=788.641 E(ELEC)=-18768.080 | | E(HARM)=0.000 E(CDIH)=12.415 E(NCS )=0.000 E(NOE )=33.348 | | 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)=-9243.115 E(kin)=3559.523 temperature=250.978 | | Etotal =-12802.637 grad(E)=24.867 E(BOND)=1385.633 E(ANGL)=1081.865 | | E(DIHE)=2283.849 E(IMPR)=278.872 E(VDW )=763.602 E(ELEC)=-18643.306 | | E(HARM)=0.000 E(CDIH)=13.940 E(NCS )=0.000 E(NOE )=32.909 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.711 E(kin)=26.379 temperature=1.860 | | Etotal =50.796 grad(E)=0.256 E(BOND)=28.749 E(ANGL)=28.108 | | E(DIHE)=6.756 E(IMPR)=14.154 E(VDW )=14.145 E(ELEC)=51.305 | | E(HARM)=0.000 E(CDIH)=2.228 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 100 steps ----------------------------- | E(kin)+E(total)=-9138.032 E(kin)=3579.304 temperature=252.373 | | Etotal =-12717.336 grad(E)=25.067 E(BOND)=1394.758 E(ANGL)=1101.854 | | E(DIHE)=2280.515 E(IMPR)=285.644 E(VDW )=767.624 E(ELEC)=-18594.259 | | E(HARM)=0.000 E(CDIH)=12.736 E(NCS )=0.000 E(NOE )=33.793 | | 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 100 steps ----------------------- | E(kin)+E(total)=140.082 E(kin)=36.327 temperature=2.561 | | Etotal =114.672 grad(E)=0.334 E(BOND)=28.006 E(ANGL)=36.158 | | E(DIHE)=8.607 E(IMPR)=21.210 E(VDW )=14.876 E(ELEC)=66.494 | | E(HARM)=0.000 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=5.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9368.360 E(kin)=3540.560 temperature=249.641 | | Etotal =-12908.920 grad(E)=24.559 E(BOND)=1419.760 E(ANGL)=1095.459 | | E(DIHE)=2284.124 E(IMPR)=269.103 E(VDW )=792.053 E(ELEC)=-18807.315 | | E(HARM)=0.000 E(CDIH)=10.384 E(NCS )=0.000 E(NOE )=27.512 | | 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)=-9334.176 E(kin)=3553.311 temperature=250.541 | | Etotal =-12887.488 grad(E)=24.705 E(BOND)=1383.966 E(ANGL)=1081.239 | | E(DIHE)=2288.272 E(IMPR)=269.532 E(VDW )=791.934 E(ELEC)=-18745.303 | | E(HARM)=0.000 E(CDIH)=12.891 E(NCS )=0.000 E(NOE )=29.981 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.721 E(kin)=27.125 temperature=1.913 | | Etotal =30.910 grad(E)=0.142 E(BOND)=27.613 E(ANGL)=19.993 | | E(DIHE)=4.434 E(IMPR)=7.053 E(VDW )=9.844 E(ELEC)=31.252 | | E(HARM)=0.000 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=3.668 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9203.413 E(kin)=3570.640 temperature=251.762 | | Etotal =-12774.053 grad(E)=24.947 E(BOND)=1391.161 E(ANGL)=1094.982 | | E(DIHE)=2283.101 E(IMPR)=280.273 E(VDW )=775.727 E(ELEC)=-18644.607 | | E(HARM)=0.000 E(CDIH)=12.788 E(NCS )=0.000 E(NOE )=32.522 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.473 E(kin)=35.709 temperature=2.518 | | Etotal =124.573 grad(E)=0.332 E(BOND)=28.336 E(ANGL)=33.156 | | E(DIHE)=8.325 E(IMPR)=19.344 E(VDW )=17.640 E(ELEC)=91.340 | | E(HARM)=0.000 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=5.159 | | 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 635549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9357.475 E(kin)=3541.270 temperature=249.691 | | Etotal =-12898.745 grad(E)=24.588 E(BOND)=1370.855 E(ANGL)=1105.916 | | E(DIHE)=2273.992 E(IMPR)=283.263 E(VDW )=854.546 E(ELEC)=-18821.749 | | E(HARM)=0.000 E(CDIH)=8.027 E(NCS )=0.000 E(NOE )=26.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9358.491 E(kin)=3544.014 temperature=249.885 | | Etotal =-12902.505 grad(E)=24.687 E(BOND)=1377.453 E(ANGL)=1092.872 | | E(DIHE)=2274.598 E(IMPR)=265.368 E(VDW )=800.960 E(ELEC)=-18757.690 | | E(HARM)=0.000 E(CDIH)=12.541 E(NCS )=0.000 E(NOE )=31.393 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.457 E(kin)=22.685 temperature=1.600 | | Etotal =24.049 grad(E)=0.138 E(BOND)=28.430 E(ANGL)=18.448 | | E(DIHE)=7.392 E(IMPR)=9.654 E(VDW )=20.803 E(ELEC)=36.598 | | E(HARM)=0.000 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=3.856 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9242.183 E(kin)=3563.984 temperature=251.293 | | Etotal =-12806.166 grad(E)=24.882 E(BOND)=1387.734 E(ANGL)=1094.454 | | E(DIHE)=2280.975 E(IMPR)=276.547 E(VDW )=782.035 E(ELEC)=-18672.878 | | E(HARM)=0.000 E(CDIH)=12.726 E(NCS )=0.000 E(NOE )=32.240 | | E(COUP)=0.000 E(CARB)=0.000 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)=144.427 E(kin)=34.899 temperature=2.461 | | Etotal =121.972 grad(E)=0.316 E(BOND)=28.974 E(ANGL)=30.173 | | E(DIHE)=8.899 E(IMPR)=18.590 E(VDW )=21.470 E(ELEC)=94.815 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=4.890 | | E(COUP)=0.000 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] : -11.23073 -22.32417 -2.88507 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 velocity [A/ps] : -0.06080 -0.04250 0.00476 ang. mom. [amu A/ps] :-224475.97275 92602.37256 -26890.09574 kin. ener. [Kcal/mol] : 1.57108 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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)=-9555.769 E(kin)=3240.300 temperature=228.470 | | Etotal =-12796.069 grad(E)=25.315 E(BOND)=1349.853 E(ANGL)=1148.434 | | E(DIHE)=2273.992 E(IMPR)=364.422 E(VDW )=854.546 E(ELEC)=-18821.749 | | E(HARM)=0.000 E(CDIH)=8.027 E(NCS )=0.000 E(NOE )=26.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10053.402 E(kin)=3183.714 temperature=224.481 | | Etotal =-13237.117 grad(E)=24.179 E(BOND)=1303.700 E(ANGL)=1016.216 | | E(DIHE)=2282.646 E(IMPR)=274.656 E(VDW )=845.176 E(ELEC)=-19002.313 | | E(HARM)=0.000 E(CDIH)=10.544 E(NCS )=0.000 E(NOE )=32.259 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9868.303 E(kin)=3250.410 temperature=229.183 | | Etotal =-13118.713 grad(E)=24.298 E(BOND)=1326.563 E(ANGL)=1031.161 | | E(DIHE)=2284.295 E(IMPR)=282.794 E(VDW )=813.758 E(ELEC)=-18903.195 | | E(HARM)=0.000 E(CDIH)=11.623 E(NCS )=0.000 E(NOE )=34.289 | | 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)=149.016 E(kin)=35.805 temperature=2.525 | | Etotal =123.759 grad(E)=0.304 E(BOND)=30.514 E(ANGL)=37.494 | | E(DIHE)=5.378 E(IMPR)=15.629 E(VDW )=18.014 E(ELEC)=73.343 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=4.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10126.927 E(kin)=3187.258 temperature=224.730 | | Etotal =-13314.185 grad(E)=24.032 E(BOND)=1280.506 E(ANGL)=995.552 | | E(DIHE)=2282.418 E(IMPR)=287.450 E(VDW )=953.546 E(ELEC)=-19155.275 | | E(HARM)=0.000 E(CDIH)=10.355 E(NCS )=0.000 E(NOE )=31.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10115.020 E(kin)=3200.439 temperature=225.660 | | Etotal =-13315.459 grad(E)=23.789 E(BOND)=1299.597 E(ANGL)=993.553 | | E(DIHE)=2281.772 E(IMPR)=269.783 E(VDW )=884.696 E(ELEC)=-19083.558 | | E(HARM)=0.000 E(CDIH)=9.184 E(NCS )=0.000 E(NOE )=29.515 | | 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)=21.095 E(kin)=22.234 temperature=1.568 | | Etotal =19.507 grad(E)=0.174 E(BOND)=26.393 E(ANGL)=17.492 | | E(DIHE)=3.565 E(IMPR)=8.023 E(VDW )=39.750 E(ELEC)=60.718 | | E(HARM)=0.000 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=1.119 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9991.661 E(kin)=3225.425 temperature=227.422 | | Etotal =-13217.086 grad(E)=24.043 E(BOND)=1313.080 E(ANGL)=1012.357 | | E(DIHE)=2283.033 E(IMPR)=276.288 E(VDW )=849.227 E(ELEC)=-18993.376 | | E(HARM)=0.000 E(CDIH)=10.403 E(NCS )=0.000 E(NOE )=31.902 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.919 E(kin)=38.891 temperature=2.742 | | Etotal =132.384 grad(E)=0.355 E(BOND)=31.554 E(ANGL)=34.778 | | E(DIHE)=4.734 E(IMPR)=14.023 E(VDW )=47.014 E(ELEC)=112.542 | | E(HARM)=0.000 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=4.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10098.777 E(kin)=3185.412 temperature=224.600 | | Etotal =-13284.189 grad(E)=23.979 E(BOND)=1267.003 E(ANGL)=1003.136 | | E(DIHE)=2268.180 E(IMPR)=282.880 E(VDW )=957.808 E(ELEC)=-19097.953 | | E(HARM)=0.000 E(CDIH)=8.690 E(NCS )=0.000 E(NOE )=26.067 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10129.003 E(kin)=3187.333 temperature=224.736 | | Etotal =-13316.336 grad(E)=23.774 E(BOND)=1302.616 E(ANGL)=986.206 | | E(DIHE)=2280.699 E(IMPR)=260.886 E(VDW )=942.345 E(ELEC)=-19129.997 | | E(HARM)=0.000 E(CDIH)=10.936 E(NCS )=0.000 E(NOE )=29.972 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.348 E(kin)=20.924 temperature=1.475 | | Etotal =24.035 grad(E)=0.158 E(BOND)=27.588 E(ANGL)=19.280 | | E(DIHE)=6.802 E(IMPR)=11.537 E(VDW )=19.488 E(ELEC)=28.511 | | E(HARM)=0.000 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=4.331 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10037.442 E(kin)=3212.727 temperature=226.526 | | Etotal =-13250.169 grad(E)=23.953 E(BOND)=1309.592 E(ANGL)=1003.640 | | E(DIHE)=2282.255 E(IMPR)=271.154 E(VDW )=880.266 E(ELEC)=-19038.917 | | E(HARM)=0.000 E(CDIH)=10.581 E(NCS )=0.000 E(NOE )=31.259 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.063 E(kin)=38.428 temperature=2.709 | | Etotal =118.597 grad(E)=0.330 E(BOND)=30.689 E(ANGL)=32.897 | | E(DIHE)=5.619 E(IMPR)=15.105 E(VDW )=59.389 E(ELEC)=113.413 | | E(HARM)=0.000 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=4.230 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10109.323 E(kin)=3198.577 temperature=225.529 | | Etotal =-13307.901 grad(E)=24.025 E(BOND)=1291.720 E(ANGL)=987.263 | | E(DIHE)=2286.386 E(IMPR)=255.650 E(VDW )=929.148 E(ELEC)=-19099.742 | | E(HARM)=0.000 E(CDIH)=10.944 E(NCS )=0.000 E(NOE )=30.730 | | 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)=-10115.105 E(kin)=3193.211 temperature=225.150 | | Etotal =-13308.316 grad(E)=23.826 E(BOND)=1303.922 E(ANGL)=980.578 | | E(DIHE)=2279.975 E(IMPR)=267.146 E(VDW )=938.615 E(ELEC)=-19123.259 | | E(HARM)=0.000 E(CDIH)=10.561 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)=13.136 E(kin)=24.843 temperature=1.752 | | Etotal =26.686 grad(E)=0.259 E(BOND)=27.786 E(ANGL)=16.557 | | E(DIHE)=9.035 E(IMPR)=7.645 E(VDW )=16.217 E(ELEC)=23.119 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=4.133 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10056.858 E(kin)=3207.848 temperature=226.182 | | Etotal =-13264.706 grad(E)=23.921 E(BOND)=1308.174 E(ANGL)=997.874 | | E(DIHE)=2281.685 E(IMPR)=270.152 E(VDW )=894.853 E(ELEC)=-19060.002 | | E(HARM)=0.000 E(CDIH)=10.576 E(NCS )=0.000 E(NOE )=31.981 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.725 E(kin)=36.513 temperature=2.575 | | Etotal =106.588 grad(E)=0.318 E(BOND)=30.090 E(ANGL)=31.304 | | E(DIHE)=6.713 E(IMPR)=13.739 E(VDW )=57.874 E(ELEC)=105.425 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=4.388 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 velocity [A/ps] : -0.01875 0.01790 -0.04410 ang. mom. [amu A/ps] : -43571.88119 -11186.02277 31876.97922 kin. ener. [Kcal/mol] : 0.74400 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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)=-10431.982 E(kin)=2843.788 temperature=200.513 | | Etotal =-13275.770 grad(E)=24.185 E(BOND)=1270.542 E(ANGL)=1024.492 | | E(DIHE)=2286.386 E(IMPR)=271.729 E(VDW )=929.148 E(ELEC)=-19099.742 | | E(HARM)=0.000 E(CDIH)=10.944 E(NCS )=0.000 E(NOE )=30.730 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10836.731 E(kin)=2849.271 temperature=200.899 | | Etotal =-13686.001 grad(E)=22.793 E(BOND)=1208.706 E(ANGL)=893.106 | | E(DIHE)=2297.846 E(IMPR)=245.782 E(VDW )=854.928 E(ELEC)=-19221.737 | | E(HARM)=0.000 E(CDIH)=9.089 E(NCS )=0.000 E(NOE )=26.279 | | 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)=-10688.869 E(kin)=2885.248 temperature=203.436 | | Etotal =-13574.117 grad(E)=23.164 E(BOND)=1237.840 E(ANGL)=922.715 | | E(DIHE)=2293.174 E(IMPR)=253.489 E(VDW )=896.847 E(ELEC)=-19219.756 | | E(HARM)=0.000 E(CDIH)=10.804 E(NCS )=0.000 E(NOE )=30.769 | | 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 50 steps ----------------------- | E(kin)+E(total)=122.888 E(kin)=33.918 temperature=2.392 | | Etotal =101.204 grad(E)=0.278 E(BOND)=29.335 E(ANGL)=30.781 | | E(DIHE)=4.697 E(IMPR)=6.994 E(VDW )=22.240 E(ELEC)=53.228 | | E(HARM)=0.000 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=4.488 | | 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 639594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10880.012 E(kin)=2863.858 temperature=201.928 | | Etotal =-13743.870 grad(E)=22.735 E(BOND)=1176.215 E(ANGL)=892.520 | | E(DIHE)=2288.223 E(IMPR)=247.511 E(VDW )=978.399 E(ELEC)=-19373.417 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=35.834 | | 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)=-10860.939 E(kin)=2842.564 temperature=200.426 | | Etotal =-13703.503 grad(E)=22.787 E(BOND)=1220.030 E(ANGL)=891.130 | | E(DIHE)=2293.292 E(IMPR)=244.858 E(VDW )=941.260 E(ELEC)=-19336.248 | | E(HARM)=0.000 E(CDIH)=10.180 E(NCS )=0.000 E(NOE )=31.994 | | 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)=10.809 E(kin)=15.772 temperature=1.112 | | Etotal =18.071 grad(E)=0.161 E(BOND)=19.952 E(ANGL)=15.953 | | E(DIHE)=6.463 E(IMPR)=12.512 E(VDW )=38.361 E(ELEC)=43.022 | | E(HARM)=0.000 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=3.912 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10774.904 E(kin)=2863.906 temperature=201.931 | | Etotal =-13638.810 grad(E)=22.976 E(BOND)=1228.935 E(ANGL)=906.923 | | E(DIHE)=2293.233 E(IMPR)=249.174 E(VDW )=919.053 E(ELEC)=-19278.002 | | E(HARM)=0.000 E(CDIH)=10.492 E(NCS )=0.000 E(NOE )=31.382 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.520 E(kin)=33.986 temperature=2.396 | | Etotal =97.312 grad(E)=0.296 E(BOND)=26.620 E(ANGL)=29.161 | | E(DIHE)=5.650 E(IMPR)=11.016 E(VDW )=38.422 E(ELEC)=75.727 | | E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=4.254 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10953.205 E(kin)=2842.182 temperature=200.399 | | Etotal =-13795.387 grad(E)=22.637 E(BOND)=1204.732 E(ANGL)=870.744 | | E(DIHE)=2267.883 E(IMPR)=251.724 E(VDW )=969.801 E(ELEC)=-19397.073 | | E(HARM)=0.000 E(CDIH)=10.630 E(NCS )=0.000 E(NOE )=26.172 | | 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)=-10920.116 E(kin)=2844.862 temperature=200.588 | | Etotal =-13764.978 grad(E)=22.650 E(BOND)=1218.523 E(ANGL)=896.026 | | E(DIHE)=2276.791 E(IMPR)=246.019 E(VDW )=973.383 E(ELEC)=-19412.780 | | E(HARM)=0.000 E(CDIH)=9.595 E(NCS )=0.000 E(NOE )=27.463 | | 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)=17.467 E(kin)=17.559 temperature=1.238 | | Etotal =23.608 grad(E)=0.209 E(BOND)=23.180 E(ANGL)=17.399 | | E(DIHE)=6.365 E(IMPR)=10.379 E(VDW )=15.105 E(ELEC)=24.246 | | E(HARM)=0.000 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=2.933 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10823.308 E(kin)=2857.558 temperature=201.484 | | Etotal =-13680.866 grad(E)=22.867 E(BOND)=1225.465 E(ANGL)=903.291 | | E(DIHE)=2287.752 E(IMPR)=248.122 E(VDW )=937.163 E(ELEC)=-19322.928 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=30.075 | | 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 150 steps ----------------------- | E(kin)+E(total)=121.635 E(kin)=30.877 temperature=2.177 | | Etotal =100.181 grad(E)=0.311 E(BOND)=25.992 E(ANGL)=26.348 | | E(DIHE)=9.739 E(IMPR)=10.910 E(VDW )=41.427 E(ELEC)=89.754 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=4.283 | | 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 640615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10940.989 E(kin)=2815.607 temperature=198.526 | | Etotal =-13756.596 grad(E)=22.953 E(BOND)=1216.340 E(ANGL)=927.859 | | E(DIHE)=2274.889 E(IMPR)=243.622 E(VDW )=1020.427 E(ELEC)=-19479.680 | | E(HARM)=0.000 E(CDIH)=8.594 E(NCS )=0.000 E(NOE )=31.353 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10946.907 E(kin)=2834.979 temperature=199.892 | | Etotal =-13781.886 grad(E)=22.622 E(BOND)=1220.034 E(ANGL)=891.356 | | E(DIHE)=2269.992 E(IMPR)=240.462 E(VDW )=988.129 E(ELEC)=-19434.161 | | E(HARM)=0.000 E(CDIH)=11.263 E(NCS )=0.000 E(NOE )=31.039 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.024 E(kin)=16.948 temperature=1.195 | | Etotal =16.903 grad(E)=0.188 E(BOND)=20.577 E(ANGL)=18.113 | | E(DIHE)=4.492 E(IMPR)=7.810 E(VDW )=20.027 E(ELEC)=27.972 | | E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=4.403 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10854.208 E(kin)=2851.913 temperature=201.086 | | Etotal =-13706.121 grad(E)=22.806 E(BOND)=1224.107 E(ANGL)=900.307 | | E(DIHE)=2283.312 E(IMPR)=246.207 E(VDW )=949.905 E(ELEC)=-19350.736 | | E(HARM)=0.000 E(CDIH)=10.461 E(NCS )=0.000 E(NOE )=30.316 | | E(COUP)=0.000 E(CARB)=0.000 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)=118.194 E(kin)=29.706 temperature=2.095 | | Etotal =97.530 grad(E)=0.304 E(BOND)=24.861 E(ANGL)=25.088 | | E(DIHE)=11.633 E(IMPR)=10.748 E(VDW )=43.295 E(ELEC)=92.506 | | E(HARM)=0.000 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=4.334 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 velocity [A/ps] : 0.03267 0.04680 -0.01833 ang. mom. [amu A/ps] : -32548.73978 216376.95349 23534.50182 kin. ener. [Kcal/mol] : 1.02164 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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)=-11262.669 E(kin)=2468.562 temperature=174.056 | | Etotal =-13731.231 grad(E)=23.036 E(BOND)=1197.643 E(ANGL)=964.234 | | E(DIHE)=2274.889 E(IMPR)=251.309 E(VDW )=1020.427 E(ELEC)=-19479.680 | | E(HARM)=0.000 E(CDIH)=8.594 E(NCS )=0.000 E(NOE )=31.353 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11694.290 E(kin)=2500.588 temperature=176.314 | | Etotal =-14194.878 grad(E)=21.306 E(BOND)=1142.006 E(ANGL)=810.455 | | E(DIHE)=2260.708 E(IMPR)=226.023 E(VDW )=1005.163 E(ELEC)=-19680.211 | | E(HARM)=0.000 E(CDIH)=9.056 E(NCS )=0.000 E(NOE )=31.923 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11518.613 E(kin)=2534.615 temperature=178.713 | | Etotal =-14053.229 grad(E)=21.700 E(BOND)=1168.053 E(ANGL)=836.389 | | E(DIHE)=2270.137 E(IMPR)=234.124 E(VDW )=993.174 E(ELEC)=-19598.555 | | E(HARM)=0.000 E(CDIH)=10.849 E(NCS )=0.000 E(NOE )=32.600 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.906 E(kin)=24.135 temperature=1.702 | | Etotal =114.396 grad(E)=0.352 E(BOND)=25.790 E(ANGL)=29.095 | | E(DIHE)=6.007 E(IMPR)=8.976 E(VDW )=15.894 E(ELEC)=66.166 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=3.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11742.413 E(kin)=2450.625 temperature=172.791 | | Etotal =-14193.039 grad(E)=21.485 E(BOND)=1136.083 E(ANGL)=810.086 | | E(DIHE)=2275.115 E(IMPR)=234.243 E(VDW )=1097.389 E(ELEC)=-19783.924 | | E(HARM)=0.000 E(CDIH)=6.839 E(NCS )=0.000 E(NOE )=31.130 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11716.900 E(kin)=2486.727 temperature=175.337 | | Etotal =-14203.628 grad(E)=21.253 E(BOND)=1150.384 E(ANGL)=816.857 | | E(DIHE)=2268.283 E(IMPR)=221.771 E(VDW )=1049.502 E(ELEC)=-19749.560 | | E(HARM)=0.000 E(CDIH)=10.143 E(NCS )=0.000 E(NOE )=28.993 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.697 E(kin)=16.277 temperature=1.148 | | Etotal =23.731 grad(E)=0.155 E(BOND)=15.706 E(ANGL)=12.168 | | E(DIHE)=3.983 E(IMPR)=6.266 E(VDW )=32.668 E(ELEC)=57.113 | | E(HARM)=0.000 E(CDIH)=2.307 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11617.757 E(kin)=2510.671 temperature=177.025 | | Etotal =-14128.428 grad(E)=21.477 E(BOND)=1159.219 E(ANGL)=826.623 | | E(DIHE)=2269.210 E(IMPR)=227.948 E(VDW )=1021.338 E(ELEC)=-19674.058 | | E(HARM)=0.000 E(CDIH)=10.496 E(NCS )=0.000 E(NOE )=30.797 | | 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 100 steps ----------------------- | E(kin)+E(total)=136.281 E(kin)=31.576 temperature=2.226 | | Etotal =111.713 grad(E)=0.352 E(BOND)=23.108 E(ANGL)=24.345 | | E(DIHE)=5.180 E(IMPR)=9.903 E(VDW )=38.120 E(ELEC)=97.573 | | E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=4.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11731.122 E(kin)=2469.420 temperature=174.116 | | Etotal =-14200.541 grad(E)=21.232 E(BOND)=1155.357 E(ANGL)=799.617 | | E(DIHE)=2293.139 E(IMPR)=224.637 E(VDW )=1037.834 E(ELEC)=-19750.991 | | E(HARM)=0.000 E(CDIH)=10.185 E(NCS )=0.000 E(NOE )=29.681 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11732.852 E(kin)=2481.077 temperature=174.938 | | Etotal =-14213.929 grad(E)=21.160 E(BOND)=1143.062 E(ANGL)=806.723 | | E(DIHE)=2285.614 E(IMPR)=225.820 E(VDW )=1052.360 E(ELEC)=-19765.360 | | E(HARM)=0.000 E(CDIH)=7.737 E(NCS )=0.000 E(NOE )=30.115 | | 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)=11.480 E(kin)=20.913 temperature=1.475 | | Etotal =22.145 grad(E)=0.205 E(BOND)=23.016 E(ANGL)=12.261 | | E(DIHE)=6.693 E(IMPR)=9.272 E(VDW )=21.413 E(ELEC)=28.442 | | E(HARM)=0.000 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=3.650 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11656.122 E(kin)=2500.807 temperature=176.329 | | Etotal =-14156.928 grad(E)=21.371 E(BOND)=1153.833 E(ANGL)=819.990 | | E(DIHE)=2274.678 E(IMPR)=227.238 E(VDW )=1031.679 E(ELEC)=-19704.492 | | E(HARM)=0.000 E(CDIH)=9.577 E(NCS )=0.000 E(NOE )=30.569 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.973 E(kin)=31.703 temperature=2.235 | | Etotal =100.538 grad(E)=0.345 E(BOND)=24.302 E(ANGL)=23.092 | | E(DIHE)=9.624 E(IMPR)=9.749 E(VDW )=36.544 E(ELEC)=92.028 | | E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=3.917 | | 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 644161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11716.987 E(kin)=2489.488 temperature=175.531 | | Etotal =-14206.475 grad(E)=21.255 E(BOND)=1128.993 E(ANGL)=815.567 | | E(DIHE)=2264.528 E(IMPR)=237.277 E(VDW )=1058.155 E(ELEC)=-19750.815 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=33.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11742.304 E(kin)=2480.864 temperature=174.923 | | Etotal =-14223.168 grad(E)=21.139 E(BOND)=1139.833 E(ANGL)=813.075 | | E(DIHE)=2282.076 E(IMPR)=225.798 E(VDW )=1008.032 E(ELEC)=-19732.096 | | E(HARM)=0.000 E(CDIH)=8.957 E(NCS )=0.000 E(NOE )=31.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.103 E(kin)=18.340 temperature=1.293 | | Etotal =22.306 grad(E)=0.219 E(BOND)=18.336 E(ANGL)=14.846 | | E(DIHE)=7.994 E(IMPR)=9.083 E(VDW )=24.709 E(ELEC)=29.131 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=2.038 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11677.667 E(kin)=2495.821 temperature=175.978 | | Etotal =-14173.488 grad(E)=21.313 E(BOND)=1150.333 E(ANGL)=818.261 | | E(DIHE)=2276.527 E(IMPR)=226.878 E(VDW )=1025.767 E(ELEC)=-19711.393 | | E(HARM)=0.000 E(CDIH)=9.422 E(NCS )=0.000 E(NOE )=30.716 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.853 E(kin)=30.207 temperature=2.130 | | Etotal =92.347 grad(E)=0.333 E(BOND)=23.743 E(ANGL)=21.540 | | E(DIHE)=9.783 E(IMPR)=9.607 E(VDW )=35.483 E(ELEC)=81.896 | | E(HARM)=0.000 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=3.551 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 velocity [A/ps] : -0.01402 0.02423 0.01128 ang. mom. [amu A/ps] : 7372.28050 -48758.68506 -13282.39899 kin. ener. [Kcal/mol] : 0.25889 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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)=-12031.194 E(kin)=2146.170 temperature=151.324 | | Etotal =-14177.364 grad(E)=21.390 E(BOND)=1118.691 E(ANGL)=849.098 | | E(DIHE)=2264.528 E(IMPR)=243.159 E(VDW )=1058.155 E(ELEC)=-19750.815 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=33.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12468.756 E(kin)=2127.003 temperature=149.973 | | Etotal =-14595.759 grad(E)=19.727 E(BOND)=1055.318 E(ANGL)=735.832 | | E(DIHE)=2277.694 E(IMPR)=218.219 E(VDW )=1063.293 E(ELEC)=-19975.039 | | E(HARM)=0.000 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=20.465 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12314.416 E(kin)=2179.703 temperature=153.689 | | Etotal =-14494.119 grad(E)=20.087 E(BOND)=1079.457 E(ANGL)=756.122 | | E(DIHE)=2272.206 E(IMPR)=215.636 E(VDW )=1018.207 E(ELEC)=-19875.923 | | E(HARM)=0.000 E(CDIH)=9.270 E(NCS )=0.000 E(NOE )=30.906 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.166 E(kin)=32.325 temperature=2.279 | | Etotal =101.600 grad(E)=0.317 E(BOND)=23.138 E(ANGL)=27.545 | | E(DIHE)=5.780 E(IMPR)=7.419 E(VDW )=19.562 E(ELEC)=63.553 | | E(HARM)=0.000 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=3.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12532.944 E(kin)=2137.479 temperature=150.712 | | Etotal =-14670.423 grad(E)=19.633 E(BOND)=1036.376 E(ANGL)=722.251 | | E(DIHE)=2273.814 E(IMPR)=206.670 E(VDW )=1124.740 E(ELEC)=-20076.995 | | E(HARM)=0.000 E(CDIH)=8.689 E(NCS )=0.000 E(NOE )=34.033 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12503.449 E(kin)=2135.600 temperature=150.579 | | Etotal =-14639.049 grad(E)=19.659 E(BOND)=1058.613 E(ANGL)=725.013 | | E(DIHE)=2284.021 E(IMPR)=204.609 E(VDW )=1118.323 E(ELEC)=-20065.567 | | E(HARM)=0.000 E(CDIH)=8.133 E(NCS )=0.000 E(NOE )=27.806 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.284 E(kin)=13.941 temperature=0.983 | | Etotal =30.273 grad(E)=0.189 E(BOND)=19.770 E(ANGL)=12.209 | | E(DIHE)=6.506 E(IMPR)=7.172 E(VDW )=17.551 E(ELEC)=34.001 | | E(HARM)=0.000 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=5.089 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12408.932 E(kin)=2157.651 temperature=152.134 | | Etotal =-14566.584 grad(E)=19.873 E(BOND)=1069.035 E(ANGL)=740.568 | | E(DIHE)=2278.114 E(IMPR)=210.123 E(VDW )=1068.265 E(ELEC)=-19970.745 | | E(HARM)=0.000 E(CDIH)=8.702 E(NCS )=0.000 E(NOE )=29.356 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.949 E(kin)=33.255 temperature=2.345 | | Etotal =104.263 grad(E)=0.338 E(BOND)=23.911 E(ANGL)=26.379 | | E(DIHE)=8.531 E(IMPR)=9.145 E(VDW )=53.396 E(ELEC)=107.651 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=4.739 | | 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 646373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12573.694 E(kin)=2156.033 temperature=152.020 | | Etotal =-14729.727 grad(E)=19.588 E(BOND)=1033.278 E(ANGL)=713.637 | | E(DIHE)=2257.419 E(IMPR)=208.360 E(VDW )=1100.861 E(ELEC)=-20088.059 | | E(HARM)=0.000 E(CDIH)=6.981 E(NCS )=0.000 E(NOE )=37.796 | | 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)=-12546.080 E(kin)=2132.835 temperature=150.384 | | Etotal =-14678.915 grad(E)=19.600 E(BOND)=1049.596 E(ANGL)=732.374 | | E(DIHE)=2264.031 E(IMPR)=206.446 E(VDW )=1101.632 E(ELEC)=-20072.117 | | E(HARM)=0.000 E(CDIH)=8.382 E(NCS )=0.000 E(NOE )=30.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.900 E(kin)=14.964 temperature=1.055 | | Etotal =20.043 grad(E)=0.130 E(BOND)=16.188 E(ANGL)=12.963 | | E(DIHE)=4.752 E(IMPR)=7.072 E(VDW )=11.826 E(ELEC)=13.608 | | E(HARM)=0.000 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=3.296 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12454.648 E(kin)=2149.379 temperature=151.551 | | Etotal =-14604.028 grad(E)=19.782 E(BOND)=1062.555 E(ANGL)=737.836 | | E(DIHE)=2273.419 E(IMPR)=208.897 E(VDW )=1079.387 E(ELEC)=-20004.536 | | E(HARM)=0.000 E(CDIH)=8.595 E(NCS )=0.000 E(NOE )=29.818 | | 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 150 steps ----------------------- | E(kin)+E(total)=126.503 E(kin)=30.802 temperature=2.172 | | Etotal =100.921 grad(E)=0.313 E(BOND)=23.505 E(ANGL)=23.126 | | E(DIHE)=10.006 E(IMPR)=8.685 E(VDW )=46.848 E(ELEC)=100.355 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=4.361 | | 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 647441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12544.306 E(kin)=2131.923 temperature=150.320 | | Etotal =-14676.229 grad(E)=19.468 E(BOND)=1035.090 E(ANGL)=737.875 | | E(DIHE)=2289.068 E(IMPR)=211.062 E(VDW )=1128.272 E(ELEC)=-20112.885 | | E(HARM)=0.000 E(CDIH)=6.786 E(NCS )=0.000 E(NOE )=28.503 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12577.809 E(kin)=2123.031 temperature=149.693 | | Etotal =-14700.840 grad(E)=19.515 E(BOND)=1048.914 E(ANGL)=725.717 | | E(DIHE)=2276.915 E(IMPR)=206.227 E(VDW )=1098.898 E(ELEC)=-20097.275 | | E(HARM)=0.000 E(CDIH)=7.237 E(NCS )=0.000 E(NOE )=32.527 | | 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)=13.693 E(kin)=14.975 temperature=1.056 | | Etotal =22.416 grad(E)=0.124 E(BOND)=15.631 E(ANGL)=11.580 | | E(DIHE)=7.447 E(IMPR)=6.278 E(VDW )=16.522 E(ELEC)=15.374 | | E(HARM)=0.000 E(CDIH)=1.354 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 200 steps ----------------------------- | E(kin)+E(total)=-12485.439 E(kin)=2142.792 temperature=151.086 | | Etotal =-14628.231 grad(E)=19.715 E(BOND)=1059.145 E(ANGL)=734.806 | | E(DIHE)=2274.293 E(IMPR)=208.230 E(VDW )=1084.265 E(ELEC)=-20027.720 | | E(HARM)=0.000 E(CDIH)=8.256 E(NCS )=0.000 E(NOE )=30.495 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.038 E(kin)=29.964 temperature=2.113 | | Etotal =97.580 grad(E)=0.301 E(BOND)=22.590 E(ANGL)=21.498 | | E(DIHE)=9.552 E(IMPR)=8.232 E(VDW )=42.258 E(ELEC)=96.047 | | E(HARM)=0.000 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=4.387 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 velocity [A/ps] : -0.01310 0.00461 0.02759 ang. mom. [amu A/ps] : 28410.82274 -59432.41426 2513.94809 kin. ener. [Kcal/mol] : 0.27120 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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)=-12841.362 E(kin)=1797.522 temperature=126.742 | | Etotal =-14638.884 grad(E)=19.679 E(BOND)=1035.090 E(ANGL)=769.664 | | E(DIHE)=2289.068 E(IMPR)=216.619 E(VDW )=1128.272 E(ELEC)=-20112.885 | | E(HARM)=0.000 E(CDIH)=6.786 E(NCS )=0.000 E(NOE )=28.503 | | 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 648485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13292.459 E(kin)=1815.935 temperature=128.040 | | Etotal =-15108.394 grad(E)=18.071 E(BOND)=947.330 E(ANGL)=665.629 | | E(DIHE)=2271.822 E(IMPR)=169.901 E(VDW )=1143.636 E(ELEC)=-20346.024 | | E(HARM)=0.000 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=33.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13116.082 E(kin)=1828.316 temperature=128.913 | | Etotal =-14944.397 grad(E)=18.544 E(BOND)=990.605 E(ANGL)=671.803 | | E(DIHE)=2281.066 E(IMPR)=198.448 E(VDW )=1108.991 E(ELEC)=-20234.111 | | E(HARM)=0.000 E(CDIH)=7.484 E(NCS )=0.000 E(NOE )=31.315 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.640 E(kin)=26.428 temperature=1.863 | | Etotal =115.209 grad(E)=0.359 E(BOND)=24.120 E(ANGL)=26.204 | | E(DIHE)=6.754 E(IMPR)=13.113 E(VDW )=30.041 E(ELEC)=70.088 | | E(HARM)=0.000 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=2.626 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13336.539 E(kin)=1768.486 temperature=124.694 | | Etotal =-15105.025 grad(E)=18.265 E(BOND)=961.780 E(ANGL)=645.870 | | E(DIHE)=2271.885 E(IMPR)=201.547 E(VDW )=1198.458 E(ELEC)=-20421.909 | | E(HARM)=0.000 E(CDIH)=7.425 E(NCS )=0.000 E(NOE )=29.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13330.157 E(kin)=1777.088 temperature=125.301 | | Etotal =-15107.245 grad(E)=18.045 E(BOND)=969.926 E(ANGL)=651.244 | | E(DIHE)=2268.350 E(IMPR)=188.415 E(VDW )=1185.502 E(ELEC)=-20406.185 | | E(HARM)=0.000 E(CDIH)=8.317 E(NCS )=0.000 E(NOE )=27.187 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.915 E(kin)=14.974 temperature=1.056 | | Etotal =12.839 grad(E)=0.115 E(BOND)=12.472 E(ANGL)=10.483 | | E(DIHE)=3.349 E(IMPR)=6.331 E(VDW )=35.248 E(ELEC)=37.360 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=1.568 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13223.119 E(kin)=1802.702 temperature=127.107 | | Etotal =-15025.821 grad(E)=18.295 E(BOND)=980.266 E(ANGL)=661.524 | | E(DIHE)=2274.708 E(IMPR)=193.432 E(VDW )=1147.247 E(ELEC)=-20320.148 | | E(HARM)=0.000 E(CDIH)=7.901 E(NCS )=0.000 E(NOE )=29.251 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.390 E(kin)=33.428 temperature=2.357 | | Etotal =115.537 grad(E)=0.365 E(BOND)=21.807 E(ANGL)=22.449 | | E(DIHE)=8.297 E(IMPR)=11.453 E(VDW )=50.358 E(ELEC)=102.745 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=2.990 | | 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 650089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13380.236 E(kin)=1772.846 temperature=125.002 | | Etotal =-15153.082 grad(E)=17.945 E(BOND)=944.410 E(ANGL)=651.834 | | E(DIHE)=2282.008 E(IMPR)=190.633 E(VDW )=1155.937 E(ELEC)=-20414.539 | | E(HARM)=0.000 E(CDIH)=8.045 E(NCS )=0.000 E(NOE )=28.591 | | 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)=-13361.101 E(kin)=1778.158 temperature=125.376 | | Etotal =-15139.260 grad(E)=17.934 E(BOND)=970.714 E(ANGL)=637.588 | | E(DIHE)=2276.078 E(IMPR)=188.040 E(VDW )=1181.290 E(ELEC)=-20429.811 | | E(HARM)=0.000 E(CDIH)=8.383 E(NCS )=0.000 E(NOE )=28.458 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.538 E(kin)=13.238 temperature=0.933 | | Etotal =19.744 grad(E)=0.119 E(BOND)=12.440 E(ANGL)=8.946 | | E(DIHE)=6.555 E(IMPR)=5.848 E(VDW )=13.256 E(ELEC)=16.903 | | E(HARM)=0.000 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=1.699 | | E(COUP)=0.000 E(CARB)=0.000 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)=-13269.113 E(kin)=1794.521 temperature=126.530 | | Etotal =-15063.634 grad(E)=18.175 E(BOND)=977.082 E(ANGL)=653.545 | | E(DIHE)=2275.165 E(IMPR)=191.634 E(VDW )=1158.594 E(ELEC)=-20356.702 | | E(HARM)=0.000 E(CDIH)=8.061 E(NCS )=0.000 E(NOE )=28.987 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.273 E(kin)=30.614 temperature=2.159 | | Etotal =109.035 grad(E)=0.350 E(BOND)=19.720 E(ANGL)=22.135 | | E(DIHE)=7.787 E(IMPR)=10.262 E(VDW )=44.797 E(ELEC)=99.022 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=2.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13350.171 E(kin)=1773.422 temperature=125.042 | | Etotal =-15123.593 grad(E)=18.097 E(BOND)=959.858 E(ANGL)=661.861 | | E(DIHE)=2280.342 E(IMPR)=197.629 E(VDW )=1151.552 E(ELEC)=-20410.661 | | E(HARM)=0.000 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=28.809 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13365.172 E(kin)=1769.090 temperature=124.737 | | Etotal =-15134.263 grad(E)=17.926 E(BOND)=963.604 E(ANGL)=641.693 | | E(DIHE)=2284.161 E(IMPR)=194.440 E(VDW )=1138.500 E(ELEC)=-20391.721 | | E(HARM)=0.000 E(CDIH)=7.509 E(NCS )=0.000 E(NOE )=27.551 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.208 E(kin)=9.538 temperature=0.673 | | Etotal =11.130 grad(E)=0.119 E(BOND)=12.430 E(ANGL)=13.308 | | E(DIHE)=5.235 E(IMPR)=6.363 E(VDW )=10.579 E(ELEC)=16.106 | | E(HARM)=0.000 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=1.769 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13293.128 E(kin)=1788.163 temperature=126.082 | | Etotal =-15081.291 grad(E)=18.112 E(BOND)=973.712 E(ANGL)=650.582 | | E(DIHE)=2277.414 E(IMPR)=192.336 E(VDW )=1153.571 E(ELEC)=-20365.457 | | E(HARM)=0.000 E(CDIH)=7.923 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.552 E(kin)=29.102 temperature=2.052 | | Etotal =99.413 grad(E)=0.327 E(BOND)=19.088 E(ANGL)=20.930 | | E(DIHE)=8.216 E(IMPR)=9.517 E(VDW )=40.109 E(ELEC)=87.457 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=2.543 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 velocity [A/ps] : -0.00657 0.02316 -0.02409 ang. mom. [amu A/ps] : -34811.23333 -16051.27774 -82544.80917 kin. ener. [Kcal/mol] : 0.32982 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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)=-13676.347 E(kin)=1421.993 temperature=100.263 | | Etotal =-15098.340 grad(E)=18.230 E(BOND)=959.858 E(ANGL)=687.114 | | E(DIHE)=2280.342 E(IMPR)=197.629 E(VDW )=1151.552 E(ELEC)=-20410.661 | | E(HARM)=0.000 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=28.809 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14084.971 E(kin)=1447.056 temperature=102.031 | | Etotal =-15532.027 grad(E)=16.198 E(BOND)=877.225 E(ANGL)=570.945 | | E(DIHE)=2274.600 E(IMPR)=168.492 E(VDW )=1177.148 E(ELEC)=-20637.896 | | E(HARM)=0.000 E(CDIH)=7.354 E(NCS )=0.000 E(NOE )=30.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13933.448 E(kin)=1468.172 temperature=103.519 | | Etotal =-15401.620 grad(E)=16.737 E(BOND)=907.473 E(ANGL)=591.398 | | E(DIHE)=2278.208 E(IMPR)=180.879 E(VDW )=1144.834 E(ELEC)=-20539.618 | | E(HARM)=0.000 E(CDIH)=6.974 E(NCS )=0.000 E(NOE )=28.231 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.377 E(kin)=28.621 temperature=2.018 | | Etotal =102.414 grad(E)=0.418 E(BOND)=27.575 E(ANGL)=26.018 | | E(DIHE)=5.936 E(IMPR)=10.274 E(VDW )=26.990 E(ELEC)=70.285 | | E(HARM)=0.000 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=2.477 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14136.004 E(kin)=1416.078 temperature=99.846 | | Etotal =-15552.082 grad(E)=16.203 E(BOND)=888.341 E(ANGL)=554.008 | | E(DIHE)=2283.031 E(IMPR)=172.152 E(VDW )=1270.699 E(ELEC)=-20753.578 | | E(HARM)=0.000 E(CDIH)=7.173 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14128.077 E(kin)=1423.598 temperature=100.376 | | Etotal =-15551.675 grad(E)=16.219 E(BOND)=892.752 E(ANGL)=559.367 | | E(DIHE)=2278.795 E(IMPR)=168.161 E(VDW )=1244.643 E(ELEC)=-20729.908 | | E(HARM)=0.000 E(CDIH)=6.871 E(NCS )=0.000 E(NOE )=27.645 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.315 E(kin)=14.253 temperature=1.005 | | Etotal =18.401 grad(E)=0.190 E(BOND)=19.185 E(ANGL)=10.907 | | E(DIHE)=2.979 E(IMPR)=6.347 E(VDW )=26.150 E(ELEC)=30.535 | | E(HARM)=0.000 E(CDIH)=1.333 E(NCS )=0.000 E(NOE )=1.217 | | E(COUP)=0.000 E(CARB)=0.000 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)=-14030.763 E(kin)=1445.885 temperature=101.948 | | Etotal =-15476.648 grad(E)=16.478 E(BOND)=900.112 E(ANGL)=575.382 | | E(DIHE)=2278.501 E(IMPR)=174.520 E(VDW )=1194.738 E(ELEC)=-20634.763 | | E(HARM)=0.000 E(CDIH)=6.923 E(NCS )=0.000 E(NOE )=27.938 | | E(COUP)=0.000 E(CARB)=0.000 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)=131.334 E(kin)=31.747 temperature=2.238 | | Etotal =105.084 grad(E)=0.415 E(BOND)=24.868 E(ANGL)=25.582 | | E(DIHE)=4.706 E(IMPR)=10.647 E(VDW )=56.538 E(ELEC)=109.493 | | E(HARM)=0.000 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=1.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14139.712 E(kin)=1432.967 temperature=101.037 | | Etotal =-15572.679 grad(E)=16.074 E(BOND)=892.267 E(ANGL)=572.010 | | E(DIHE)=2273.756 E(IMPR)=160.471 E(VDW )=1222.309 E(ELEC)=-20736.854 | | E(HARM)=0.000 E(CDIH)=8.077 E(NCS )=0.000 E(NOE )=35.286 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14140.398 E(kin)=1419.101 temperature=100.059 | | Etotal =-15559.499 grad(E)=16.188 E(BOND)=891.674 E(ANGL)=567.171 | | E(DIHE)=2277.886 E(IMPR)=167.506 E(VDW )=1253.253 E(ELEC)=-20750.631 | | E(HARM)=0.000 E(CDIH)=7.108 E(NCS )=0.000 E(NOE )=26.532 | | 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)=3.162 E(kin)=10.368 temperature=0.731 | | Etotal =10.272 grad(E)=0.162 E(BOND)=16.033 E(ANGL)=11.403 | | E(DIHE)=3.074 E(IMPR)=5.681 E(VDW )=22.867 E(ELEC)=27.336 | | E(HARM)=0.000 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=3.023 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14067.308 E(kin)=1436.957 temperature=101.318 | | Etotal =-15504.265 grad(E)=16.381 E(BOND)=897.300 E(ANGL)=572.645 | | E(DIHE)=2278.296 E(IMPR)=172.182 E(VDW )=1214.243 E(ELEC)=-20673.386 | | E(HARM)=0.000 E(CDIH)=6.984 E(NCS )=0.000 E(NOE )=27.470 | | E(COUP)=0.000 E(CARB)=0.000 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)=119.053 E(kin)=29.448 temperature=2.076 | | Etotal =94.459 grad(E)=0.377 E(BOND)=22.667 E(ANGL)=22.240 | | E(DIHE)=4.242 E(IMPR)=9.862 E(VDW )=55.374 E(ELEC)=105.948 | | E(HARM)=0.000 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=2.466 | | 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 652466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14123.697 E(kin)=1397.084 temperature=98.507 | | Etotal =-15520.782 grad(E)=16.358 E(BOND)=899.058 E(ANGL)=592.238 | | E(DIHE)=2278.751 E(IMPR)=180.327 E(VDW )=1189.692 E(ELEC)=-20694.905 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=28.729 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14137.964 E(kin)=1415.683 temperature=99.818 | | Etotal =-15553.646 grad(E)=16.185 E(BOND)=887.378 E(ANGL)=570.971 | | E(DIHE)=2276.191 E(IMPR)=171.867 E(VDW )=1207.640 E(ELEC)=-20704.399 | | E(HARM)=0.000 E(CDIH)=7.276 E(NCS )=0.000 E(NOE )=29.430 | | 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)=4.121 E(kin)=10.143 temperature=0.715 | | Etotal =11.859 grad(E)=0.142 E(BOND)=16.714 E(ANGL)=11.814 | | E(DIHE)=2.747 E(IMPR)=6.156 E(VDW )=13.087 E(ELEC)=18.965 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=2.537 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14084.972 E(kin)=1431.638 temperature=100.943 | | Etotal =-15516.610 grad(E)=16.332 E(BOND)=894.819 E(ANGL)=572.227 | | E(DIHE)=2277.770 E(IMPR)=172.103 E(VDW )=1212.592 E(ELEC)=-20681.139 | | E(HARM)=0.000 E(CDIH)=7.057 E(NCS )=0.000 E(NOE )=27.960 | | E(COUP)=0.000 E(CARB)=0.000 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)=107.566 E(kin)=27.585 temperature=1.945 | | Etotal =84.760 grad(E)=0.345 E(BOND)=21.763 E(ANGL)=20.159 | | E(DIHE)=4.027 E(IMPR)=9.080 E(VDW )=48.484 E(ELEC)=93.215 | | E(HARM)=0.000 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=2.625 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 velocity [A/ps] : 0.01769 -0.01293 -0.01335 ang. mom. [amu A/ps] : 54726.83881 35250.99803 10910.63137 kin. ener. [Kcal/mol] : 0.18720 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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)=-14464.601 E(kin)=1056.181 temperature=74.470 | | Etotal =-15520.782 grad(E)=16.358 E(BOND)=899.058 E(ANGL)=592.238 | | E(DIHE)=2278.751 E(IMPR)=180.327 E(VDW )=1189.692 E(ELEC)=-20694.905 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=28.729 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14869.151 E(kin)=1067.216 temperature=75.248 | | Etotal =-15936.367 grad(E)=14.112 E(BOND)=819.263 E(ANGL)=482.193 | | E(DIHE)=2272.341 E(IMPR)=146.316 E(VDW )=1201.122 E(ELEC)=-20890.323 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=28.068 | | 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)=-14721.401 E(kin)=1112.885 temperature=78.468 | | Etotal =-15834.287 grad(E)=14.458 E(BOND)=816.194 E(ANGL)=504.670 | | E(DIHE)=2275.695 E(IMPR)=154.289 E(VDW )=1177.757 E(ELEC)=-20796.507 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=28.423 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.921 E(kin)=29.893 temperature=2.108 | | Etotal =107.096 grad(E)=0.525 E(BOND)=21.507 E(ANGL)=25.190 | | E(DIHE)=5.125 E(IMPR)=5.055 E(VDW )=10.641 E(ELEC)=66.604 | | E(HARM)=0.000 E(CDIH)=0.914 E(NCS )=0.000 E(NOE )=1.600 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14913.068 E(kin)=1066.271 temperature=75.182 | | Etotal =-15979.340 grad(E)=13.680 E(BOND)=815.610 E(ANGL)=465.723 | | E(DIHE)=2269.135 E(IMPR)=146.039 E(VDW )=1254.740 E(ELEC)=-20965.652 | | E(HARM)=0.000 E(CDIH)=6.979 E(NCS )=0.000 E(NOE )=28.086 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14890.129 E(kin)=1068.630 temperature=75.348 | | Etotal =-15958.759 grad(E)=13.938 E(BOND)=799.493 E(ANGL)=484.405 | | E(DIHE)=2273.688 E(IMPR)=147.753 E(VDW )=1246.396 E(ELEC)=-20942.915 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=27.030 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.291 E(kin)=11.892 temperature=0.838 | | Etotal =17.622 grad(E)=0.263 E(BOND)=15.825 E(ANGL)=12.556 | | E(DIHE)=1.777 E(IMPR)=3.399 E(VDW )=18.790 E(ELEC)=28.525 | | E(HARM)=0.000 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=1.844 | | E(COUP)=0.000 E(CARB)=0.000 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)=-14805.765 E(kin)=1090.758 temperature=76.908 | | Etotal =-15896.523 grad(E)=14.198 E(BOND)=807.843 E(ANGL)=494.537 | | E(DIHE)=2274.692 E(IMPR)=151.021 E(VDW )=1212.077 E(ELEC)=-20869.711 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=27.726 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.995 E(kin)=31.735 temperature=2.238 | | Etotal =98.810 grad(E)=0.490 E(BOND)=20.645 E(ANGL)=22.333 | | E(DIHE)=3.965 E(IMPR)=5.407 E(VDW )=37.563 E(ELEC)=89.351 | | E(HARM)=0.000 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=1.862 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14916.899 E(kin)=1076.073 temperature=75.873 | | Etotal =-15992.972 grad(E)=13.676 E(BOND)=792.635 E(ANGL)=469.206 | | E(DIHE)=2265.296 E(IMPR)=148.664 E(VDW )=1254.395 E(ELEC)=-20959.946 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=31.911 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14914.273 E(kin)=1064.471 temperature=75.055 | | Etotal =-15978.745 grad(E)=13.852 E(BOND)=800.701 E(ANGL)=474.775 | | E(DIHE)=2270.302 E(IMPR)=142.822 E(VDW )=1261.004 E(ELEC)=-20961.402 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=27.503 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.131 E(kin)=8.842 temperature=0.623 | | Etotal =9.246 grad(E)=0.164 E(BOND)=13.681 E(ANGL)=8.455 | | E(DIHE)=2.968 E(IMPR)=4.918 E(VDW )=6.950 E(ELEC)=12.296 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=1.562 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14841.935 E(kin)=1081.995 temperature=76.290 | | Etotal =-15923.930 grad(E)=14.083 E(BOND)=805.463 E(ANGL)=487.950 | | E(DIHE)=2273.229 E(IMPR)=148.288 E(VDW )=1228.386 E(ELEC)=-20900.275 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=27.652 | | 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 150 steps ----------------------- | E(kin)+E(total)=113.444 E(kin)=29.173 temperature=2.057 | | Etotal =89.665 grad(E)=0.442 E(BOND)=18.918 E(ANGL)=21.051 | | E(DIHE)=4.207 E(IMPR)=6.518 E(VDW )=38.584 E(ELEC)=85.095 | | E(HARM)=0.000 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=1.771 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 653311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14885.401 E(kin)=1056.665 temperature=74.504 | | Etotal =-15942.066 grad(E)=13.973 E(BOND)=812.686 E(ANGL)=493.478 | | E(DIHE)=2271.047 E(IMPR)=153.257 E(VDW )=1203.639 E(ELEC)=-20906.790 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=25.280 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14908.014 E(kin)=1059.428 temperature=74.699 | | Etotal =-15967.443 grad(E)=13.864 E(BOND)=799.019 E(ANGL)=481.623 | | E(DIHE)=2268.615 E(IMPR)=150.925 E(VDW )=1226.302 E(ELEC)=-20925.612 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=26.055 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.379 E(kin)=7.207 temperature=0.508 | | Etotal =13.299 grad(E)=0.133 E(BOND)=12.207 E(ANGL)=8.125 | | E(DIHE)=2.120 E(IMPR)=4.383 E(VDW )=19.213 E(ELEC)=23.110 | | E(HARM)=0.000 E(CDIH)=0.793 E(NCS )=0.000 E(NOE )=2.541 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14858.454 E(kin)=1076.354 temperature=75.893 | | Etotal =-15934.808 grad(E)=14.028 E(BOND)=803.852 E(ANGL)=486.368 | | E(DIHE)=2272.075 E(IMPR)=148.947 E(VDW )=1227.865 E(ELEC)=-20906.609 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=27.253 | | 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 200 steps ----------------------- | E(kin)+E(total)=102.413 E(kin)=27.327 temperature=1.927 | | Etotal =80.181 grad(E)=0.400 E(BOND)=17.704 E(ANGL)=18.877 | | E(DIHE)=4.288 E(IMPR)=6.162 E(VDW )=34.780 E(ELEC)=75.397 | | E(HARM)=0.000 E(CDIH)=0.907 E(NCS )=0.000 E(NOE )=2.108 | | 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] : -11.23073 -22.32417 -2.88507 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 velocity [A/ps] : -0.00098 0.01397 -0.00306 ang. mom. [amu A/ps] : 8391.87577 -29661.06241 -3919.29606 kin. ener. [Kcal/mol] : 0.05846 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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)=-15239.511 E(kin)=702.555 temperature=49.536 | | Etotal =-15942.066 grad(E)=13.973 E(BOND)=812.686 E(ANGL)=493.478 | | E(DIHE)=2271.047 E(IMPR)=153.257 E(VDW )=1203.639 E(ELEC)=-20906.790 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=25.280 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 654087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15625.417 E(kin)=720.029 temperature=50.769 | | Etotal =-16345.446 grad(E)=11.482 E(BOND)=721.564 E(ANGL)=405.912 | | E(DIHE)=2257.158 E(IMPR)=133.553 E(VDW )=1198.958 E(ELEC)=-21097.501 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=29.318 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15483.048 E(kin)=756.182 temperature=53.318 | | Etotal =-16239.230 grad(E)=11.945 E(BOND)=730.346 E(ANGL)=419.855 | | E(DIHE)=2264.130 E(IMPR)=133.397 E(VDW )=1195.179 E(ELEC)=-21015.016 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=27.267 | | 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)=119.372 E(kin)=26.349 temperature=1.858 | | Etotal =98.912 grad(E)=0.535 E(BOND)=23.016 E(ANGL)=18.188 | | E(DIHE)=4.925 E(IMPR)=6.038 E(VDW )=7.119 E(ELEC)=61.925 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=2.363 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 654612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15679.469 E(kin)=716.172 temperature=50.497 | | Etotal =-16395.641 grad(E)=11.121 E(BOND)=737.666 E(ANGL)=391.432 | | E(DIHE)=2260.796 E(IMPR)=126.011 E(VDW )=1293.699 E(ELEC)=-21239.736 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=28.521 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15655.349 E(kin)=715.500 temperature=50.449 | | Etotal =-16370.849 grad(E)=11.293 E(BOND)=715.812 E(ANGL)=402.275 | | E(DIHE)=2261.611 E(IMPR)=127.698 E(VDW )=1249.798 E(ELEC)=-21159.778 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=25.804 | | 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)=14.704 E(kin)=7.790 temperature=0.549 | | Etotal =15.953 grad(E)=0.189 E(BOND)=15.808 E(ANGL)=8.182 | | E(DIHE)=2.486 E(IMPR)=3.312 E(VDW )=34.321 E(ELEC)=48.578 | | E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=2.176 | | 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)=-15569.198 E(kin)=735.841 temperature=51.883 | | Etotal =-16305.039 grad(E)=11.619 E(BOND)=723.079 E(ANGL)=411.065 | | E(DIHE)=2262.870 E(IMPR)=130.548 E(VDW )=1222.488 E(ELEC)=-21087.397 | | E(HARM)=0.000 E(CDIH)=5.772 E(NCS )=0.000 E(NOE )=26.536 | | E(COUP)=0.000 E(CARB)=0.000 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)=121.057 E(kin)=28.129 temperature=1.983 | | Etotal =96.695 grad(E)=0.517 E(BOND)=21.039 E(ANGL)=16.618 | | E(DIHE)=4.099 E(IMPR)=5.642 E(VDW )=36.880 E(ELEC)=91.303 | | E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=2.387 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 655567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15668.604 E(kin)=711.486 temperature=50.166 | | Etotal =-16380.091 grad(E)=11.117 E(BOND)=732.134 E(ANGL)=387.390 | | E(DIHE)=2268.913 E(IMPR)=131.749 E(VDW )=1317.471 E(ELEC)=-21247.735 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=25.207 | | 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)=-15680.736 E(kin)=707.596 temperature=49.892 | | Etotal =-16388.332 grad(E)=11.208 E(BOND)=715.397 E(ANGL)=399.635 | | E(DIHE)=2266.429 E(IMPR)=129.635 E(VDW )=1313.316 E(ELEC)=-21244.004 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=26.344 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.206 E(kin)=6.457 temperature=0.455 | | Etotal =9.576 grad(E)=0.104 E(BOND)=16.024 E(ANGL)=6.592 | | E(DIHE)=2.160 E(IMPR)=3.300 E(VDW )=8.069 E(ELEC)=15.190 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=2.065 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15606.377 E(kin)=726.426 temperature=51.220 | | Etotal =-16332.803 grad(E)=11.482 E(BOND)=720.518 E(ANGL)=407.255 | | E(DIHE)=2264.056 E(IMPR)=130.243 E(VDW )=1252.764 E(ELEC)=-21139.599 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=26.472 | | 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 150 steps ----------------------- | E(kin)+E(total)=112.015 E(kin)=26.808 temperature=1.890 | | Etotal =88.349 grad(E)=0.468 E(BOND)=19.844 E(ANGL)=15.087 | | E(DIHE)=3.946 E(IMPR)=5.004 E(VDW )=52.552 E(ELEC)=105.284 | | E(HARM)=0.000 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=2.286 | | 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 656193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15652.963 E(kin)=700.281 temperature=49.376 | | Etotal =-16353.244 grad(E)=11.459 E(BOND)=738.309 E(ANGL)=409.305 | | E(DIHE)=2267.229 E(IMPR)=134.846 E(VDW )=1336.294 E(ELEC)=-21273.107 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=28.641 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15665.734 E(kin)=707.130 temperature=49.859 | | Etotal =-16372.864 grad(E)=11.293 E(BOND)=718.506 E(ANGL)=402.689 | | E(DIHE)=2266.117 E(IMPR)=129.432 E(VDW )=1314.743 E(ELEC)=-21235.856 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=26.632 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.917 E(kin)=5.823 temperature=0.411 | | Etotal =9.230 grad(E)=0.086 E(BOND)=15.485 E(ANGL)=6.211 | | E(DIHE)=1.523 E(IMPR)=2.991 E(VDW )=13.015 E(ELEC)=17.493 | | E(HARM)=0.000 E(CDIH)=0.907 E(NCS )=0.000 E(NOE )=1.372 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15621.217 E(kin)=721.602 temperature=50.879 | | Etotal =-16342.819 grad(E)=11.435 E(BOND)=720.015 E(ANGL)=406.113 | | E(DIHE)=2264.572 E(IMPR)=130.041 E(VDW )=1268.259 E(ELEC)=-21163.664 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=26.512 | | 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 200 steps ----------------------- | E(kin)+E(total)=100.399 E(kin)=24.845 temperature=1.752 | | Etotal =78.590 grad(E)=0.416 E(BOND)=18.869 E(ANGL)=13.574 | | E(DIHE)=3.613 E(IMPR)=4.598 E(VDW )=53.234 E(ELEC)=100.634 | | E(HARM)=0.000 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=2.096 | | E(COUP)=0.000 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] : -11.23073 -22.32417 -2.88507 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 4758 SELRPN: 849 atoms have been selected out of 4758 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 4758 SELRPN: 849 atoms have been selected out of 4758 SELRPN: 849 atoms have been selected out of 4758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 SELRPN: 4758 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 SELRPN: 5 atoms have been selected out of 4758 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 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 SELRPN: 7 atoms have been selected out of 4758 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 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 SELRPN: 6 atoms have been selected out of 4758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 95 atoms have been selected out of 4758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 SELRPN: 102 atoms have been selected out of 4758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4758 atoms have been selected out of 4758 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= 14274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 velocity [A/ps] : -0.00604 0.00008 0.01369 ang. mom. [amu A/ps] : 1168.59174 55835.71867 -68359.19148 kin. ener. [Kcal/mol] : 0.06366 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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)=-15995.508 E(kin)=357.736 temperature=25.224 | | Etotal =-16353.244 grad(E)=11.459 E(BOND)=738.309 E(ANGL)=409.305 | | E(DIHE)=2267.229 E(IMPR)=134.846 E(VDW )=1336.294 E(ELEC)=-21273.107 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=28.641 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16378.984 E(kin)=371.221 temperature=26.174 | | Etotal =-16750.206 grad(E)=7.972 E(BOND)=646.928 E(ANGL)=317.117 | | E(DIHE)=2261.777 E(IMPR)=105.798 E(VDW )=1327.701 E(ELEC)=-21439.306 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=25.487 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16244.058 E(kin)=401.170 temperature=28.286 | | Etotal =-16645.227 grad(E)=8.755 E(BOND)=649.323 E(ANGL)=336.466 | | E(DIHE)=2261.640 E(IMPR)=113.855 E(VDW )=1304.654 E(ELEC)=-21341.706 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=26.213 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.566 E(kin)=27.393 temperature=1.931 | | Etotal =96.068 grad(E)=0.689 E(BOND)=19.688 E(ANGL)=19.646 | | E(DIHE)=2.701 E(IMPR)=5.812 E(VDW )=17.066 E(ELEC)=53.781 | | E(HARM)=0.000 E(CDIH)=0.548 E(NCS )=0.000 E(NOE )=0.842 | | 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 656883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16425.871 E(kin)=358.524 temperature=25.279 | | Etotal =-16784.395 grad(E)=7.750 E(BOND)=647.756 E(ANGL)=311.319 | | E(DIHE)=2257.482 E(IMPR)=107.212 E(VDW )=1355.044 E(ELEC)=-21494.773 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=27.048 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16407.568 E(kin)=359.932 temperature=25.378 | | Etotal =-16767.500 grad(E)=7.911 E(BOND)=634.417 E(ANGL)=319.271 | | E(DIHE)=2260.164 E(IMPR)=109.394 E(VDW )=1355.230 E(ELEC)=-21475.314 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=25.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.387 E(kin)=6.067 temperature=0.428 | | Etotal =11.037 grad(E)=0.184 E(BOND)=15.037 E(ANGL)=4.228 | | E(DIHE)=1.398 E(IMPR)=2.525 E(VDW )=10.099 E(ELEC)=22.903 | | E(HARM)=0.000 E(CDIH)=0.345 E(NCS )=0.000 E(NOE )=1.214 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16325.813 E(kin)=380.551 temperature=26.832 | | Etotal =-16706.364 grad(E)=8.333 E(BOND)=641.870 E(ANGL)=327.869 | | E(DIHE)=2260.902 E(IMPR)=111.625 E(VDW )=1329.942 E(ELEC)=-21408.510 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=25.707 | | 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 100 steps ----------------------- | E(kin)+E(total)=117.379 E(kin)=28.614 temperature=2.018 | | Etotal =91.723 grad(E)=0.657 E(BOND)=19.037 E(ANGL)=16.609 | | E(DIHE)=2.274 E(IMPR)=5.006 E(VDW )=28.915 E(ELEC)=78.557 | | E(HARM)=0.000 E(CDIH)=0.467 E(NCS )=0.000 E(NOE )=1.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16422.772 E(kin)=353.647 temperature=24.935 | | Etotal =-16776.418 grad(E)=7.826 E(BOND)=635.016 E(ANGL)=316.298 | | E(DIHE)=2251.170 E(IMPR)=111.335 E(VDW )=1327.056 E(ELEC)=-21448.649 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=26.353 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16430.252 E(kin)=354.120 temperature=24.969 | | Etotal =-16784.372 grad(E)=7.791 E(BOND)=630.241 E(ANGL)=317.784 | | E(DIHE)=2255.251 E(IMPR)=108.926 E(VDW )=1340.764 E(ELEC)=-21466.794 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=24.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.852 E(kin)=4.456 temperature=0.314 | | Etotal =5.477 grad(E)=0.089 E(BOND)=13.414 E(ANGL)=3.089 | | E(DIHE)=1.980 E(IMPR)=2.110 E(VDW )=9.178 E(ELEC)=16.767 | | E(HARM)=0.000 E(CDIH)=0.401 E(NCS )=0.000 E(NOE )=0.837 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16360.626 E(kin)=371.740 temperature=26.211 | | Etotal =-16732.366 grad(E)=8.152 E(BOND)=637.994 E(ANGL)=324.507 | | E(DIHE)=2259.018 E(IMPR)=110.725 E(VDW )=1333.550 E(ELEC)=-21427.938 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=25.385 | | 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 150 steps ----------------------- | E(kin)+E(total)=107.758 E(kin)=26.602 temperature=1.876 | | Etotal =83.493 grad(E)=0.597 E(BOND)=18.211 E(ANGL)=14.480 | | E(DIHE)=3.442 E(IMPR)=4.450 E(VDW )=24.729 E(ELEC)=70.447 | | E(HARM)=0.000 E(CDIH)=0.501 E(NCS )=0.000 E(NOE )=1.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16395.727 E(kin)=345.514 temperature=24.362 | | Etotal =-16741.241 grad(E)=8.157 E(BOND)=638.122 E(ANGL)=333.865 | | E(DIHE)=2252.667 E(IMPR)=114.217 E(VDW )=1291.772 E(ELEC)=-21401.161 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=25.330 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16413.406 E(kin)=351.157 temperature=24.760 | | Etotal =-16764.563 grad(E)=7.890 E(BOND)=628.364 E(ANGL)=322.850 | | E(DIHE)=2252.437 E(IMPR)=110.116 E(VDW )=1298.415 E(ELEC)=-21406.563 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=25.326 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.114 E(kin)=3.269 temperature=0.230 | | Etotal =10.240 grad(E)=0.102 E(BOND)=11.595 E(ANGL)=4.920 | | E(DIHE)=2.025 E(IMPR)=1.725 E(VDW )=12.881 E(ELEC)=17.885 | | E(HARM)=0.000 E(CDIH)=0.403 E(NCS )=0.000 E(NOE )=1.633 | | E(COUP)=0.000 E(CARB)=0.000 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)=-16373.821 E(kin)=366.595 temperature=25.848 | | Etotal =-16740.416 grad(E)=8.087 E(BOND)=635.586 E(ANGL)=324.093 | | E(DIHE)=2257.373 E(IMPR)=110.573 E(VDW )=1324.766 E(ELEC)=-21422.594 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=25.370 | | 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)=96.164 E(kin)=24.756 temperature=1.746 | | Etotal =73.816 grad(E)=0.531 E(BOND)=17.312 E(ANGL)=12.799 | | E(DIHE)=4.247 E(IMPR)=3.958 E(VDW )=27.048 E(ELEC)=62.352 | | E(HARM)=0.000 E(CDIH)=0.480 E(NCS )=0.000 E(NOE )=1.293 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.23073 -22.32417 -2.88507 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= 14274 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16741.241 grad(E)=8.157 E(BOND)=638.122 E(ANGL)=333.865 | | E(DIHE)=2252.667 E(IMPR)=114.217 E(VDW )=1291.772 E(ELEC)=-21401.161 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=25.330 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16749.245 grad(E)=7.852 E(BOND)=634.447 E(ANGL)=330.680 | | E(DIHE)=2252.622 E(IMPR)=113.307 E(VDW )=1291.652 E(ELEC)=-21401.211 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=25.331 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16807.434 grad(E)=5.422 E(BOND)=606.519 E(ANGL)=307.965 | | E(DIHE)=2252.260 E(IMPR)=107.682 E(VDW )=1290.666 E(ELEC)=-21401.657 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=25.346 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16849.390 grad(E)=5.014 E(BOND)=579.368 E(ANGL)=294.150 | | E(DIHE)=2251.775 E(IMPR)=109.339 E(VDW )=1289.288 E(ELEC)=-21402.475 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=25.386 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16859.662 grad(E)=8.008 E(BOND)=560.755 E(ANGL)=289.133 | | E(DIHE)=2251.037 E(IMPR)=124.294 E(VDW )=1287.801 E(ELEC)=-21401.895 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=25.292 | | E(COUP)=0.000 E(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 =-16872.750 grad(E)=4.048 E(BOND)=566.267 E(ANGL)=290.329 | | E(DIHE)=2251.321 E(IMPR)=103.919 E(VDW )=1288.382 E(ELEC)=-21402.143 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=25.329 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16896.308 grad(E)=2.529 E(BOND)=554.882 E(ANGL)=283.620 | | E(DIHE)=2251.115 E(IMPR)=99.582 E(VDW )=1287.265 E(ELEC)=-21401.931 | | E(HARM)=0.000 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=25.226 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-16906.358 grad(E)=2.695 E(BOND)=550.096 E(ANGL)=279.436 | | E(DIHE)=2250.948 E(IMPR)=99.486 E(VDW )=1286.114 E(ELEC)=-21401.676 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=25.122 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16914.488 grad(E)=4.372 E(BOND)=545.381 E(ANGL)=275.853 | | E(DIHE)=2250.789 E(IMPR)=103.448 E(VDW )=1284.376 E(ELEC)=-21403.415 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=24.992 | | E(COUP)=0.000 E(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 =-16916.600 grad(E)=2.888 E(BOND)=546.172 E(ANGL)=276.531 | | E(DIHE)=2250.821 E(IMPR)=98.746 E(VDW )=1284.892 E(ELEC)=-21402.871 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=25.028 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16928.198 grad(E)=2.423 E(BOND)=542.557 E(ANGL)=273.608 | | E(DIHE)=2250.706 E(IMPR)=97.367 E(VDW )=1283.405 E(ELEC)=-21404.788 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=24.894 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16928.404 grad(E)=2.756 E(BOND)=542.356 E(ANGL)=273.369 | | E(DIHE)=2250.695 E(IMPR)=98.126 E(VDW )=1283.194 E(ELEC)=-21405.079 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=24.876 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16941.835 grad(E)=1.999 E(BOND)=540.051 E(ANGL)=270.279 | | E(DIHE)=2250.662 E(IMPR)=95.656 E(VDW )=1281.237 E(ELEC)=-21408.360 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=24.655 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-16942.726 grad(E)=2.500 E(BOND)=540.171 E(ANGL)=269.841 | | E(DIHE)=2250.673 E(IMPR)=96.824 E(VDW )=1280.650 E(ELEC)=-21409.445 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=24.591 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16952.381 grad(E)=2.866 E(BOND)=540.081 E(ANGL)=266.749 | | E(DIHE)=2251.075 E(IMPR)=99.227 E(VDW )=1278.420 E(ELEC)=-21416.169 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=24.283 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16952.707 grad(E)=2.397 E(BOND)=539.715 E(ANGL)=266.990 | | E(DIHE)=2251.006 E(IMPR)=97.725 E(VDW )=1278.731 E(ELEC)=-21415.144 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=24.326 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16964.812 grad(E)=1.858 E(BOND)=540.403 E(ANGL)=263.970 | | E(DIHE)=2251.482 E(IMPR)=95.654 E(VDW )=1277.068 E(ELEC)=-21421.523 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=24.108 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-16966.187 grad(E)=2.487 E(BOND)=541.908 E(ANGL)=263.284 | | E(DIHE)=2251.738 E(IMPR)=96.867 E(VDW )=1276.412 E(ELEC)=-21424.502 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=24.022 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16980.746 grad(E)=2.370 E(BOND)=543.858 E(ANGL)=260.782 | | E(DIHE)=2251.666 E(IMPR)=97.059 E(VDW )=1274.865 E(ELEC)=-21437.099 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=23.922 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16980.840 grad(E)=2.568 E(BOND)=544.333 E(ANGL)=260.802 | | E(DIHE)=2251.666 E(IMPR)=97.640 E(VDW )=1274.774 E(ELEC)=-21438.193 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=23.918 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16984.695 grad(E)=4.827 E(BOND)=548.866 E(ANGL)=260.366 | | E(DIHE)=2252.033 E(IMPR)=104.794 E(VDW )=1274.172 E(ELEC)=-21453.085 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=23.973 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16989.276 grad(E)=2.558 E(BOND)=545.761 E(ANGL)=259.988 | | E(DIHE)=2251.856 E(IMPR)=97.488 E(VDW )=1274.278 E(ELEC)=-21446.774 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=23.939 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16998.481 grad(E)=1.604 E(BOND)=547.663 E(ANGL)=258.621 | | E(DIHE)=2252.348 E(IMPR)=95.572 E(VDW )=1274.124 E(ELEC)=-21454.918 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=23.992 | | E(COUP)=0.000 E(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 =-16998.573 grad(E)=1.759 E(BOND)=548.141 E(ANGL)=258.603 | | E(DIHE)=2252.406 E(IMPR)=95.846 E(VDW )=1274.134 E(ELEC)=-21455.818 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=24.000 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17003.872 grad(E)=1.659 E(BOND)=547.669 E(ANGL)=257.517 | | E(DIHE)=2252.545 E(IMPR)=95.381 E(VDW )=1274.028 E(ELEC)=-21459.130 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=24.018 | | E(COUP)=0.000 E(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 =-17004.105 grad(E)=2.036 E(BOND)=547.797 E(ANGL)=257.391 | | E(DIHE)=2252.586 E(IMPR)=95.959 E(VDW )=1274.024 E(ELEC)=-21459.983 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=24.024 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17009.481 grad(E)=1.922 E(BOND)=547.178 E(ANGL)=256.888 | | E(DIHE)=2252.599 E(IMPR)=95.481 E(VDW )=1274.067 E(ELEC)=-21463.823 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=24.042 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17009.485 grad(E)=1.869 E(BOND)=547.168 E(ANGL)=256.884 | | E(DIHE)=2252.598 E(IMPR)=95.392 E(VDW )=1274.063 E(ELEC)=-21463.718 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=24.041 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17016.215 grad(E)=1.306 E(BOND)=545.325 E(ANGL)=256.367 | | E(DIHE)=2252.405 E(IMPR)=94.401 E(VDW )=1274.171 E(ELEC)=-21467.007 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=24.054 | | 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= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-17018.293 grad(E)=1.828 E(BOND)=544.781 E(ANGL)=256.783 | | E(DIHE)=2252.264 E(IMPR)=95.392 E(VDW )=1274.441 E(ELEC)=-21470.103 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=24.076 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-17023.992 grad(E)=2.306 E(BOND)=543.033 E(ANGL)=258.155 | | E(DIHE)=2251.657 E(IMPR)=96.419 E(VDW )=1275.199 E(ELEC)=-21476.588 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=24.092 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17024.661 grad(E)=1.683 E(BOND)=542.920 E(ANGL)=257.548 | | E(DIHE)=2251.792 E(IMPR)=95.011 E(VDW )=1274.951 E(ELEC)=-21475.005 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=24.083 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-17028.452 grad(E)=1.937 E(BOND)=541.973 E(ANGL)=258.180 | | E(DIHE)=2251.399 E(IMPR)=95.530 E(VDW )=1275.466 E(ELEC)=-21479.051 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=24.014 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-17028.822 grad(E)=1.440 E(BOND)=541.896 E(ANGL)=257.885 | | E(DIHE)=2251.483 E(IMPR)=94.655 E(VDW )=1275.321 E(ELEC)=-21478.124 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=24.028 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17032.744 grad(E)=1.123 E(BOND)=541.156 E(ANGL)=257.627 | | E(DIHE)=2251.275 E(IMPR)=93.902 E(VDW )=1275.571 E(ELEC)=-21480.203 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=23.910 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17033.099 grad(E)=1.466 E(BOND)=541.139 E(ANGL)=257.721 | | E(DIHE)=2251.200 E(IMPR)=94.299 E(VDW )=1275.702 E(ELEC)=-21481.044 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=23.866 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-17037.643 grad(E)=1.834 E(BOND)=540.981 E(ANGL)=257.034 | | E(DIHE)=2250.925 E(IMPR)=94.816 E(VDW )=1276.159 E(ELEC)=-21485.081 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(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 =-17037.661 grad(E)=1.953 E(BOND)=541.026 E(ANGL)=257.029 | | E(DIHE)=2250.908 E(IMPR)=95.026 E(VDW )=1276.197 E(ELEC)=-21485.348 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=23.601 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17042.917 grad(E)=1.239 E(BOND)=542.278 E(ANGL)=256.749 | | E(DIHE)=2250.450 E(IMPR)=94.250 E(VDW )=1277.001 E(ELEC)=-21490.760 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=23.340 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17043.042 grad(E)=1.419 E(BOND)=542.693 E(ANGL)=256.826 | | E(DIHE)=2250.373 E(IMPR)=94.569 E(VDW )=1277.174 E(ELEC)=-21491.729 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=23.296 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17047.341 grad(E)=1.027 E(BOND)=543.170 E(ANGL)=256.302 | | E(DIHE)=2250.180 E(IMPR)=94.092 E(VDW )=1277.976 E(ELEC)=-21495.960 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=23.182 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-17048.879 grad(E)=1.486 E(BOND)=544.739 E(ANGL)=256.401 | | E(DIHE)=2250.002 E(IMPR)=94.649 E(VDW )=1278.945 E(ELEC)=-21500.402 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=23.070 | | 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= 43 ------ stepsize= 0.0004 ----------------------- | Etotal =-17049.869 grad(E)=3.239 E(BOND)=546.631 E(ANGL)=256.659 | | E(DIHE)=2249.890 E(IMPR)=97.762 E(VDW )=1280.833 E(ELEC)=-21508.431 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=23.010 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0002 ----------------------- | Etotal =-17052.068 grad(E)=1.636 E(BOND)=545.338 E(ANGL)=256.284 | | E(DIHE)=2249.929 E(IMPR)=94.486 E(VDW )=1279.915 E(ELEC)=-21504.799 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=23.033 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17055.901 grad(E)=1.172 E(BOND)=545.657 E(ANGL)=255.948 | | E(DIHE)=2249.720 E(IMPR)=93.751 E(VDW )=1281.019 E(ELEC)=-21508.845 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=23.070 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17056.064 grad(E)=1.409 E(BOND)=545.950 E(ANGL)=255.990 | | E(DIHE)=2249.672 E(IMPR)=93.992 E(VDW )=1281.324 E(ELEC)=-21509.866 | | E(HARM)=0.000 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=23.081 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17059.250 grad(E)=1.266 E(BOND)=546.417 E(ANGL)=255.559 | | E(DIHE)=2249.272 E(IMPR)=93.645 E(VDW )=1282.649 E(ELEC)=-21513.757 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=23.160 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17059.268 grad(E)=1.362 E(BOND)=546.504 E(ANGL)=255.554 | | E(DIHE)=2249.242 E(IMPR)=93.765 E(VDW )=1282.761 E(ELEC)=-21514.066 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=23.167 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17061.942 grad(E)=1.410 E(BOND)=546.788 E(ANGL)=255.137 | | E(DIHE)=2249.119 E(IMPR)=94.179 E(VDW )=1284.395 E(ELEC)=-21518.595 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=23.251 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17061.971 grad(E)=1.270 E(BOND)=546.702 E(ANGL)=255.130 | | E(DIHE)=2249.130 E(IMPR)=93.972 E(VDW )=1284.234 E(ELEC)=-21518.166 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=23.242 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17064.982 grad(E)=0.953 E(BOND)=546.298 E(ANGL)=254.792 | | E(DIHE)=2249.333 E(IMPR)=93.587 E(VDW )=1285.744 E(ELEC)=-21521.825 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=23.315 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17065.236 grad(E)=1.228 E(BOND)=546.375 E(ANGL)=254.807 | | E(DIHE)=2249.420 E(IMPR)=93.926 E(VDW )=1286.354 E(ELEC)=-21523.236 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=23.344 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17068.520 grad(E)=1.254 E(BOND)=544.751 E(ANGL)=254.599 | | E(DIHE)=2249.582 E(IMPR)=93.530 E(VDW )=1288.432 E(ELEC)=-21526.628 | | E(HARM)=0.000 E(CDIH)=3.772 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17068.540 grad(E)=1.356 E(BOND)=544.680 E(ANGL)=254.624 | | E(DIHE)=2249.597 E(IMPR)=93.633 E(VDW )=1288.616 E(ELEC)=-21526.913 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=23.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-17071.020 grad(E)=1.413 E(BOND)=543.234 E(ANGL)=254.453 | | E(DIHE)=2249.448 E(IMPR)=94.100 E(VDW )=1290.952 E(ELEC)=-21530.564 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=23.577 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-17071.185 grad(E)=1.098 E(BOND)=543.385 E(ANGL)=254.399 | | E(DIHE)=2249.474 E(IMPR)=93.599 E(VDW )=1290.469 E(ELEC)=-21529.838 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=23.551 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17073.485 grad(E)=0.814 E(BOND)=542.604 E(ANGL)=253.922 | | E(DIHE)=2249.442 E(IMPR)=93.261 E(VDW )=1291.734 E(ELEC)=-21531.828 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=23.635 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-17073.760 grad(E)=1.085 E(BOND)=542.485 E(ANGL)=253.844 | | E(DIHE)=2249.431 E(IMPR)=93.485 E(VDW )=1292.370 E(ELEC)=-21532.792 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=23.678 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-17074.173 grad(E)=2.134 E(BOND)=542.602 E(ANGL)=253.594 | | E(DIHE)=2249.397 E(IMPR)=94.736 E(VDW )=1294.504 E(ELEC)=-21536.568 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=23.840 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17075.129 grad(E)=1.053 E(BOND)=542.391 E(ANGL)=253.599 | | E(DIHE)=2249.408 E(IMPR)=93.316 E(VDW )=1293.516 E(ELEC)=-21534.851 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=23.765 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17076.945 grad(E)=0.731 E(BOND)=542.435 E(ANGL)=253.453 | | E(DIHE)=2249.342 E(IMPR)=93.039 E(VDW )=1294.615 E(ELEC)=-21537.416 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=23.863 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17077.305 grad(E)=0.998 E(BOND)=542.719 E(ANGL)=253.516 | | E(DIHE)=2249.303 E(IMPR)=93.279 E(VDW )=1295.391 E(ELEC)=-21539.173 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=23.932 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17079.355 grad(E)=1.216 E(BOND)=542.987 E(ANGL)=253.195 | | E(DIHE)=2249.370 E(IMPR)=93.285 E(VDW )=1297.125 E(ELEC)=-21543.163 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=24.083 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17079.360 grad(E)=1.279 E(BOND)=543.021 E(ANGL)=253.191 | | E(DIHE)=2249.374 E(IMPR)=93.350 E(VDW )=1297.219 E(ELEC)=-21543.373 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=24.091 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17081.371 grad(E)=1.011 E(BOND)=543.599 E(ANGL)=252.787 | | E(DIHE)=2249.436 E(IMPR)=93.014 E(VDW )=1299.125 E(ELEC)=-21547.381 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=24.245 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17081.372 grad(E)=0.989 E(BOND)=543.578 E(ANGL)=252.790 | | E(DIHE)=2249.434 E(IMPR)=92.993 E(VDW )=1299.083 E(ELEC)=-21547.295 | | E(HARM)=0.000 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=24.242 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17083.108 grad(E)=0.658 E(BOND)=543.833 E(ANGL)=252.474 | | E(DIHE)=2249.285 E(IMPR)=92.661 E(VDW )=1300.249 E(ELEC)=-21549.706 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=24.311 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-17083.537 grad(E)=0.881 E(BOND)=544.324 E(ANGL)=252.406 | | E(DIHE)=2249.179 E(IMPR)=92.832 E(VDW )=1301.215 E(ELEC)=-21551.640 | | E(HARM)=0.000 E(CDIH)=3.777 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= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17085.362 grad(E)=0.937 E(BOND)=545.138 E(ANGL)=252.188 | | E(DIHE)=2249.094 E(IMPR)=92.899 E(VDW )=1303.015 E(ELEC)=-21555.829 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=24.398 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17085.369 grad(E)=0.999 E(BOND)=545.222 E(ANGL)=252.192 | | E(DIHE)=2249.089 E(IMPR)=92.966 E(VDW )=1303.140 E(ELEC)=-21556.113 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=24.400 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-17086.879 grad(E)=1.120 E(BOND)=546.252 E(ANGL)=252.040 | | E(DIHE)=2249.105 E(IMPR)=93.127 E(VDW )=1305.120 E(ELEC)=-21560.613 | | E(HARM)=0.000 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=24.379 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17086.927 grad(E)=0.941 E(BOND)=546.046 E(ANGL)=252.027 | | E(DIHE)=2249.101 E(IMPR)=92.926 E(VDW )=1304.817 E(ELEC)=-21559.939 | | E(HARM)=0.000 E(CDIH)=3.714 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17088.654 grad(E)=0.784 E(BOND)=546.347 E(ANGL)=251.744 | | E(DIHE)=2249.128 E(IMPR)=92.825 E(VDW )=1306.301 E(ELEC)=-21563.033 | | E(HARM)=0.000 E(CDIH)=3.697 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-17088.769 grad(E)=0.997 E(BOND)=546.571 E(ANGL)=251.734 | | E(DIHE)=2249.142 E(IMPR)=93.020 E(VDW )=1306.809 E(ELEC)=-21564.062 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=24.322 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-17089.479 grad(E)=1.662 E(BOND)=546.590 E(ANGL)=251.434 | | E(DIHE)=2249.098 E(IMPR)=93.898 E(VDW )=1308.932 E(ELEC)=-21567.331 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=24.255 | | 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= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-17089.910 grad(E)=0.958 E(BOND)=546.491 E(ANGL)=251.483 | | E(DIHE)=2249.112 E(IMPR)=93.041 E(VDW )=1308.110 E(ELEC)=-21566.087 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=24.279 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17091.423 grad(E)=0.611 E(BOND)=545.982 E(ANGL)=251.243 | | E(DIHE)=2249.041 E(IMPR)=92.749 E(VDW )=1309.331 E(ELEC)=-21567.620 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=24.236 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17091.769 grad(E)=0.792 E(BOND)=545.847 E(ANGL)=251.228 | | E(DIHE)=2248.995 E(IMPR)=92.864 E(VDW )=1310.283 E(ELEC)=-21568.780 | | E(HARM)=0.000 E(CDIH)=3.588 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17093.162 grad(E)=0.903 E(BOND)=545.427 E(ANGL)=251.289 | | E(DIHE)=2249.091 E(IMPR)=92.872 E(VDW )=1311.820 E(ELEC)=-21571.389 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=24.129 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17093.176 grad(E)=0.999 E(BOND)=545.415 E(ANGL)=251.316 | | E(DIHE)=2249.103 E(IMPR)=92.952 E(VDW )=1311.993 E(ELEC)=-21571.676 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=24.121 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17094.326 grad(E)=0.946 E(BOND)=545.460 E(ANGL)=251.634 | | E(DIHE)=2249.145 E(IMPR)=92.824 E(VDW )=1313.755 E(ELEC)=-21574.828 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=24.029 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17094.366 grad(E)=0.784 E(BOND)=545.410 E(ANGL)=251.557 | | E(DIHE)=2249.138 E(IMPR)=92.705 E(VDW )=1313.478 E(ELEC)=-21574.341 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=24.043 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17095.444 grad(E)=0.550 E(BOND)=545.298 E(ANGL)=251.464 | | E(DIHE)=2249.071 E(IMPR)=92.548 E(VDW )=1314.440 E(ELEC)=-21575.932 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=23.992 | | E(COUP)=0.000 E(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 =-17095.750 grad(E)=0.770 E(BOND)=545.378 E(ANGL)=251.493 | | E(DIHE)=2249.017 E(IMPR)=92.736 E(VDW )=1315.313 E(ELEC)=-21577.345 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=23.948 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17097.091 grad(E)=0.805 E(BOND)=545.230 E(ANGL)=251.344 | | E(DIHE)=2249.185 E(IMPR)=92.686 E(VDW )=1317.179 E(ELEC)=-21580.315 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=23.876 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17097.091 grad(E)=0.810 E(BOND)=545.231 E(ANGL)=251.344 | | E(DIHE)=2249.186 E(IMPR)=92.690 E(VDW )=1317.190 E(ELEC)=-21580.333 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=23.876 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17098.342 grad(E)=0.915 E(BOND)=545.294 E(ANGL)=251.579 | | E(DIHE)=2249.327 E(IMPR)=92.351 E(VDW )=1319.122 E(ELEC)=-21583.514 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=23.824 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-17098.347 grad(E)=0.855 E(BOND)=545.271 E(ANGL)=251.552 | | E(DIHE)=2249.317 E(IMPR)=92.323 E(VDW )=1318.998 E(ELEC)=-21583.313 | | E(HARM)=0.000 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=23.827 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17099.596 grad(E)=0.755 E(BOND)=545.931 E(ANGL)=252.022 | | E(DIHE)=2249.256 E(IMPR)=92.275 E(VDW )=1320.758 E(ELEC)=-21587.252 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=23.784 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17099.596 grad(E)=0.750 E(BOND)=545.925 E(ANGL)=252.018 | | E(DIHE)=2249.256 E(IMPR)=92.271 E(VDW )=1320.747 E(ELEC)=-21587.228 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=23.784 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17100.681 grad(E)=0.817 E(BOND)=546.768 E(ANGL)=252.129 | | E(DIHE)=2249.183 E(IMPR)=92.393 E(VDW )=1322.215 E(ELEC)=-21590.754 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=23.760 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17100.697 grad(E)=0.925 E(BOND)=546.916 E(ANGL)=252.165 | | E(DIHE)=2249.174 E(IMPR)=92.490 E(VDW )=1322.424 E(ELEC)=-21591.249 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=23.757 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17101.738 grad(E)=0.747 E(BOND)=548.043 E(ANGL)=252.012 | | E(DIHE)=2249.097 E(IMPR)=92.428 E(VDW )=1324.218 E(ELEC)=-21594.923 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=23.734 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17101.741 grad(E)=0.706 E(BOND)=547.971 E(ANGL)=252.012 | | E(DIHE)=2249.101 E(IMPR)=92.396 E(VDW )=1324.122 E(ELEC)=-21594.730 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=23.735 | | E(COUP)=0.000 E(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 =-17102.637 grad(E)=0.562 E(BOND)=548.061 E(ANGL)=251.601 | | E(DIHE)=2249.088 E(IMPR)=92.280 E(VDW )=1325.170 E(ELEC)=-21596.231 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=23.721 | | 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= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-17102.906 grad(E)=0.860 E(BOND)=548.307 E(ANGL)=251.328 | | E(DIHE)=2249.079 E(IMPR)=92.435 E(VDW )=1326.155 E(ELEC)=-21597.616 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=23.709 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17103.716 grad(E)=1.062 E(BOND)=548.579 E(ANGL)=251.088 | | E(DIHE)=2249.080 E(IMPR)=92.452 E(VDW )=1328.160 E(ELEC)=-21600.514 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=23.699 | | E(COUP)=0.000 E(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 =-17103.799 grad(E)=0.787 E(BOND)=548.470 E(ANGL)=251.114 | | E(DIHE)=2249.079 E(IMPR)=92.260 E(VDW )=1327.686 E(ELEC)=-21599.838 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=23.701 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17104.885 grad(E)=0.535 E(BOND)=548.452 E(ANGL)=251.049 | | E(DIHE)=2249.115 E(IMPR)=91.985 E(VDW )=1328.952 E(ELEC)=-21601.885 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=23.703 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-17105.178 grad(E)=0.726 E(BOND)=548.637 E(ANGL)=251.119 | | E(DIHE)=2249.153 E(IMPR)=92.021 E(VDW )=1330.054 E(ELEC)=-21603.632 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=23.708 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-17106.171 grad(E)=0.918 E(BOND)=548.637 E(ANGL)=251.272 | | E(DIHE)=2249.438 E(IMPR)=91.826 E(VDW )=1332.216 E(ELEC)=-21607.071 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=23.732 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17106.195 grad(E)=0.790 E(BOND)=548.602 E(ANGL)=251.228 | | E(DIHE)=2249.398 E(IMPR)=91.761 E(VDW )=1331.924 E(ELEC)=-21606.613 | | E(HARM)=0.000 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=23.728 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17107.064 grad(E)=0.815 E(BOND)=548.309 E(ANGL)=250.856 | | E(DIHE)=2249.533 E(IMPR)=92.008 E(VDW )=1333.913 E(ELEC)=-21609.259 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=23.761 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-17107.083 grad(E)=0.704 E(BOND)=548.318 E(ANGL)=250.885 | | E(DIHE)=2249.515 E(IMPR)=91.899 E(VDW )=1333.657 E(ELEC)=-21608.923 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=23.757 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17108.000 grad(E)=0.503 E(BOND)=547.698 E(ANGL)=250.397 | | E(DIHE)=2249.573 E(IMPR)=91.847 E(VDW )=1335.039 E(ELEC)=-21610.182 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=23.780 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17108.102 grad(E)=0.658 E(BOND)=547.498 E(ANGL)=250.227 | | E(DIHE)=2249.603 E(IMPR)=91.989 E(VDW )=1335.685 E(ELEC)=-21610.762 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=23.792 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-17109.122 grad(E)=0.694 E(BOND)=546.821 E(ANGL)=249.810 | | E(DIHE)=2249.724 E(IMPR)=92.028 E(VDW )=1337.439 E(ELEC)=-21612.667 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=23.836 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-17109.142 grad(E)=0.796 E(BOND)=546.752 E(ANGL)=249.769 | | E(DIHE)=2249.744 E(IMPR)=92.107 E(VDW )=1337.717 E(ELEC)=-21612.965 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=23.843 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17109.933 grad(E)=0.935 E(BOND)=546.730 E(ANGL)=249.802 | | E(DIHE)=2249.875 E(IMPR)=92.230 E(VDW )=1339.704 E(ELEC)=-21616.038 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=23.895 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17109.981 grad(E)=0.739 E(BOND)=546.700 E(ANGL)=249.772 | | E(DIHE)=2249.849 E(IMPR)=92.071 E(VDW )=1339.317 E(ELEC)=-21615.446 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=23.884 | | E(COUP)=0.000 E(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 =-17110.853 grad(E)=0.632 E(BOND)=547.085 E(ANGL)=249.876 | | E(DIHE)=2249.887 E(IMPR)=91.987 E(VDW )=1340.695 E(ELEC)=-21618.112 | | E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=23.906 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17110.892 grad(E)=0.773 E(BOND)=547.228 E(ANGL)=249.932 | | E(DIHE)=2249.899 E(IMPR)=92.072 E(VDW )=1341.058 E(ELEC)=-21618.804 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=23.911 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17111.684 grad(E)=0.778 E(BOND)=547.998 E(ANGL)=249.903 | | E(DIHE)=2249.949 E(IMPR)=92.131 E(VDW )=1342.800 E(ELEC)=-21622.161 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=23.912 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17111.698 grad(E)=0.682 E(BOND)=547.890 E(ANGL)=249.892 | | E(DIHE)=2249.942 E(IMPR)=92.056 E(VDW )=1342.596 E(ELEC)=-21621.774 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=23.912 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17112.584 grad(E)=0.472 E(BOND)=548.101 E(ANGL)=249.589 | | E(DIHE)=2250.072 E(IMPR)=91.919 E(VDW )=1343.811 E(ELEC)=-21623.764 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=23.886 | | E(COUP)=0.000 E(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 =-17112.771 grad(E)=0.644 E(BOND)=548.386 E(ANGL)=249.467 | | E(DIHE)=2250.172 E(IMPR)=92.012 E(VDW )=1344.692 E(ELEC)=-21625.186 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=23.868 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-17113.534 grad(E)=0.914 E(BOND)=548.569 E(ANGL)=249.317 | | E(DIHE)=2250.210 E(IMPR)=91.953 E(VDW )=1346.458 E(ELEC)=-21627.701 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=23.821 | | E(COUP)=0.000 E(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 =-17113.567 grad(E)=0.751 E(BOND)=548.503 E(ANGL)=249.320 | | E(DIHE)=2250.202 E(IMPR)=91.864 E(VDW )=1346.156 E(ELEC)=-21627.276 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=23.829 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17114.326 grad(E)=0.697 E(BOND)=548.794 E(ANGL)=249.290 | | E(DIHE)=2250.157 E(IMPR)=91.767 E(VDW )=1347.578 E(ELEC)=-21629.538 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=23.786 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17114.328 grad(E)=0.664 E(BOND)=548.773 E(ANGL)=249.286 | | E(DIHE)=2250.159 E(IMPR)=91.749 E(VDW )=1347.513 E(ELEC)=-21629.436 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=23.788 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17115.170 grad(E)=0.451 E(BOND)=549.040 E(ANGL)=249.432 | | E(DIHE)=2250.181 E(IMPR)=91.559 E(VDW )=1348.506 E(ELEC)=-21631.472 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=23.743 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17115.348 grad(E)=0.609 E(BOND)=549.352 E(ANGL)=249.621 | | E(DIHE)=2250.203 E(IMPR)=91.619 E(VDW )=1349.228 E(ELEC)=-21632.927 | | E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=23.713 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17116.333 grad(E)=0.624 E(BOND)=549.440 E(ANGL)=249.943 | | E(DIHE)=2250.293 E(IMPR)=91.406 E(VDW )=1350.572 E(ELEC)=-21635.446 | | E(HARM)=0.000 E(CDIH)=3.838 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17116.354 grad(E)=0.723 E(BOND)=549.501 E(ANGL)=250.025 | | E(DIHE)=2250.309 E(IMPR)=91.434 E(VDW )=1350.804 E(ELEC)=-21635.872 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=23.606 | | E(COUP)=0.000 E(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 =-17116.673 grad(E)=1.231 E(BOND)=549.451 E(ANGL)=250.146 | | E(DIHE)=2250.437 E(IMPR)=91.912 E(VDW )=1352.352 E(ELEC)=-21638.262 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=23.504 | | 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-17116.952 grad(E)=0.672 E(BOND)=549.413 E(ANGL)=250.057 | | E(DIHE)=2250.383 E(IMPR)=91.420 E(VDW )=1351.718 E(ELEC)=-21637.295 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=23.545 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17117.663 grad(E)=0.477 E(BOND)=549.129 E(ANGL)=249.811 | | E(DIHE)=2250.402 E(IMPR)=91.435 E(VDW )=1352.528 E(ELEC)=-21638.239 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=23.507 | | E(COUP)=0.000 E(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 =-17117.777 grad(E)=0.646 E(BOND)=549.047 E(ANGL)=249.721 | | E(DIHE)=2250.416 E(IMPR)=91.591 E(VDW )=1353.014 E(ELEC)=-21638.793 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=23.486 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17118.295 grad(E)=0.830 E(BOND)=548.917 E(ANGL)=249.557 | | E(DIHE)=2250.414 E(IMPR)=91.670 E(VDW )=1354.294 E(ELEC)=-21640.340 | | E(HARM)=0.000 E(CDIH)=3.715 E(NCS )=0.000 E(NOE )=23.477 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-17118.355 grad(E)=0.608 E(BOND)=548.916 E(ANGL)=249.578 | | E(DIHE)=2250.414 E(IMPR)=91.523 E(VDW )=1353.980 E(ELEC)=-21639.965 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=23.479 | | E(COUP)=0.000 E(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 =-17119.076 grad(E)=0.423 E(BOND)=548.876 E(ANGL)=249.714 | | E(DIHE)=2250.445 E(IMPR)=91.373 E(VDW )=1354.800 E(ELEC)=-21641.505 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=23.497 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17119.228 grad(E)=0.577 E(BOND)=548.968 E(ANGL)=249.891 | | E(DIHE)=2250.471 E(IMPR)=91.408 E(VDW )=1355.398 E(ELEC)=-21642.607 | | E(HARM)=0.000 E(CDIH)=3.732 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17119.915 grad(E)=0.822 E(BOND)=548.998 E(ANGL)=249.970 | | E(DIHE)=2250.363 E(IMPR)=91.705 E(VDW )=1356.606 E(ELEC)=-21644.818 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=23.560 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17119.928 grad(E)=0.722 E(BOND)=548.974 E(ANGL)=249.948 | | E(DIHE)=2250.375 E(IMPR)=91.615 E(VDW )=1356.462 E(ELEC)=-21644.560 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=23.554 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17120.605 grad(E)=0.592 E(BOND)=549.068 E(ANGL)=249.913 | | E(DIHE)=2250.367 E(IMPR)=91.474 E(VDW )=1357.451 E(ELEC)=-21646.153 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=23.598 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17120.606 grad(E)=0.574 E(BOND)=549.060 E(ANGL)=249.911 | | E(DIHE)=2250.367 E(IMPR)=91.466 E(VDW )=1357.420 E(ELEC)=-21646.104 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=23.596 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17121.243 grad(E)=0.412 E(BOND)=549.044 E(ANGL)=249.625 | | E(DIHE)=2250.364 E(IMPR)=91.398 E(VDW )=1357.999 E(ELEC)=-21646.974 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=23.625 | | 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= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-17121.438 grad(E)=0.587 E(BOND)=549.145 E(ANGL)=249.440 | | E(DIHE)=2250.365 E(IMPR)=91.515 E(VDW )=1358.552 E(ELEC)=-21647.787 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=23.652 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17122.031 grad(E)=0.844 E(BOND)=549.639 E(ANGL)=249.332 | | E(DIHE)=2250.328 E(IMPR)=91.662 E(VDW )=1359.688 E(ELEC)=-21650.105 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=23.719 | | 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= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17122.084 grad(E)=0.642 E(BOND)=549.485 E(ANGL)=249.329 | | E(DIHE)=2250.335 E(IMPR)=91.522 E(VDW )=1359.432 E(ELEC)=-21649.590 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=23.703 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17122.611 grad(E)=0.678 E(BOND)=550.006 E(ANGL)=249.541 | | E(DIHE)=2250.404 E(IMPR)=91.347 E(VDW )=1360.320 E(ELEC)=-21651.690 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=23.756 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17122.630 grad(E)=0.565 E(BOND)=549.904 E(ANGL)=249.494 | | E(DIHE)=2250.392 E(IMPR)=91.312 E(VDW )=1360.180 E(ELEC)=-21651.362 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=23.747 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17123.206 grad(E)=0.435 E(BOND)=550.136 E(ANGL)=249.643 | | E(DIHE)=2250.499 E(IMPR)=91.114 E(VDW )=1360.712 E(ELEC)=-21652.793 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=23.783 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17123.282 grad(E)=0.593 E(BOND)=550.312 E(ANGL)=249.759 | | E(DIHE)=2250.557 E(IMPR)=91.131 E(VDW )=1360.992 E(ELEC)=-21653.535 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=23.802 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17123.702 grad(E)=0.880 E(BOND)=550.449 E(ANGL)=249.819 | | E(DIHE)=2250.679 E(IMPR)=91.236 E(VDW )=1361.795 E(ELEC)=-21655.225 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=23.852 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-17123.763 grad(E)=0.630 E(BOND)=550.384 E(ANGL)=249.785 | | E(DIHE)=2250.646 E(IMPR)=91.090 E(VDW )=1361.582 E(ELEC)=-21654.783 | | E(HARM)=0.000 E(CDIH)=3.694 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17124.360 grad(E)=0.414 E(BOND)=550.299 E(ANGL)=249.668 | | E(DIHE)=2250.697 E(IMPR)=90.936 E(VDW )=1362.169 E(ELEC)=-21655.679 | | E(HARM)=0.000 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=23.863 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17124.397 grad(E)=0.506 E(BOND)=550.313 E(ANGL)=249.657 | | E(DIHE)=2250.715 E(IMPR)=90.966 E(VDW )=1362.358 E(ELEC)=-21655.963 | | E(HARM)=0.000 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=23.871 | | E(COUP)=0.000 E(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 =-17124.970 grad(E)=0.405 E(BOND)=550.197 E(ANGL)=249.482 | | E(DIHE)=2250.783 E(IMPR)=90.930 E(VDW )=1362.878 E(ELEC)=-21656.771 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=23.871 | | E(COUP)=0.000 E(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 =-17125.075 grad(E)=0.582 E(BOND)=550.200 E(ANGL)=249.419 | | E(DIHE)=2250.829 E(IMPR)=91.031 E(VDW )=1363.221 E(ELEC)=-21657.294 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=23.872 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17125.517 grad(E)=0.764 E(BOND)=550.333 E(ANGL)=249.583 | | E(DIHE)=2250.890 E(IMPR)=91.172 E(VDW )=1364.100 E(ELEC)=-21659.072 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=23.848 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-17125.578 grad(E)=0.548 E(BOND)=550.266 E(ANGL)=249.520 | | E(DIHE)=2250.873 E(IMPR)=91.020 E(VDW )=1363.871 E(ELEC)=-21658.614 | | E(HARM)=0.000 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=23.854 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17126.145 grad(E)=0.427 E(BOND)=550.291 E(ANGL)=249.664 | | E(DIHE)=2250.865 E(IMPR)=90.938 E(VDW )=1364.466 E(ELEC)=-21659.821 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=23.818 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17126.189 grad(E)=0.546 E(BOND)=550.347 E(ANGL)=249.744 | | E(DIHE)=2250.863 E(IMPR)=90.989 E(VDW )=1364.687 E(ELEC)=-21660.262 | | E(HARM)=0.000 E(CDIH)=3.637 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17126.623 grad(E)=0.768 E(BOND)=550.132 E(ANGL)=249.883 | | E(DIHE)=2250.988 E(IMPR)=90.957 E(VDW )=1365.564 E(ELEC)=-21661.531 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=23.735 | | E(COUP)=0.000 E(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 =-17126.662 grad(E)=0.585 E(BOND)=550.155 E(ANGL)=249.836 | | E(DIHE)=2250.960 E(IMPR)=90.874 E(VDW )=1365.367 E(ELEC)=-21661.250 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=23.750 | | E(COUP)=0.000 E(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 =-17127.179 grad(E)=0.473 E(BOND)=549.814 E(ANGL)=249.739 | | E(DIHE)=2251.066 E(IMPR)=90.857 E(VDW )=1366.083 E(ELEC)=-21662.070 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=23.687 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17127.184 grad(E)=0.518 E(BOND)=549.791 E(ANGL)=249.736 | | E(DIHE)=2251.077 E(IMPR)=90.883 E(VDW )=1366.158 E(ELEC)=-21662.155 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=23.680 | | E(COUP)=0.000 E(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 =-17127.700 grad(E)=0.436 E(BOND)=549.659 E(ANGL)=249.585 | | E(DIHE)=2251.127 E(IMPR)=90.904 E(VDW )=1366.759 E(ELEC)=-21663.012 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=23.632 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17127.735 grad(E)=0.556 E(BOND)=549.652 E(ANGL)=249.555 | | E(DIHE)=2251.145 E(IMPR)=90.986 E(VDW )=1366.964 E(ELEC)=-21663.301 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-17128.035 grad(E)=0.858 E(BOND)=549.967 E(ANGL)=249.492 | | E(DIHE)=2251.286 E(IMPR)=91.249 E(VDW )=1367.767 E(ELEC)=-21665.025 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=23.561 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-17128.114 grad(E)=0.563 E(BOND)=549.841 E(ANGL)=249.496 | | E(DIHE)=2251.241 E(IMPR)=91.042 E(VDW )=1367.513 E(ELEC)=-21664.484 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=23.578 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17128.630 grad(E)=0.359 E(BOND)=550.192 E(ANGL)=249.514 | | E(DIHE)=2251.375 E(IMPR)=90.992 E(VDW )=1368.007 E(ELEC)=-21665.934 | | E(HARM)=0.000 E(CDIH)=3.682 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17128.708 grad(E)=0.460 E(BOND)=550.459 E(ANGL)=249.565 | | E(DIHE)=2251.453 E(IMPR)=91.061 E(VDW )=1368.292 E(ELEC)=-21666.758 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=23.523 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17129.267 grad(E)=0.348 E(BOND)=550.535 E(ANGL)=249.578 | | E(DIHE)=2251.549 E(IMPR)=90.956 E(VDW )=1368.753 E(ELEC)=-21667.814 | | E(HARM)=0.000 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=23.490 | | 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= 166 ------ stepsize= 0.0002 ----------------------- | Etotal =-17129.383 grad(E)=0.495 E(BOND)=550.693 E(ANGL)=249.657 | | E(DIHE)=2251.620 E(IMPR)=90.972 E(VDW )=1369.088 E(ELEC)=-21668.564 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=23.468 | | 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= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-17129.659 grad(E)=0.950 E(BOND)=550.814 E(ANGL)=249.407 | | E(DIHE)=2251.596 E(IMPR)=91.479 E(VDW )=1369.815 E(ELEC)=-21669.851 | | E(HARM)=0.000 E(CDIH)=3.651 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-17129.808 grad(E)=0.568 E(BOND)=550.724 E(ANGL)=249.472 | | E(DIHE)=2251.603 E(IMPR)=91.120 E(VDW )=1369.541 E(ELEC)=-21669.374 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=23.443 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17130.288 grad(E)=0.431 E(BOND)=550.803 E(ANGL)=249.240 | | E(DIHE)=2251.699 E(IMPR)=91.051 E(VDW )=1369.982 E(ELEC)=-21670.125 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=23.424 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17130.296 grad(E)=0.488 E(BOND)=550.832 E(ANGL)=249.216 | | E(DIHE)=2251.714 E(IMPR)=91.074 E(VDW )=1370.050 E(ELEC)=-21670.239 | | E(HARM)=0.000 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=23.421 | | E(COUP)=0.000 E(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 =-17130.709 grad(E)=0.463 E(BOND)=550.957 E(ANGL)=249.218 | | E(DIHE)=2251.817 E(IMPR)=90.977 E(VDW )=1370.448 E(ELEC)=-21671.158 | | E(HARM)=0.000 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=23.415 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17130.716 grad(E)=0.528 E(BOND)=550.987 E(ANGL)=249.226 | | E(DIHE)=2251.833 E(IMPR)=90.998 E(VDW )=1370.510 E(ELEC)=-21671.298 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=23.415 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17131.127 grad(E)=0.523 E(BOND)=551.125 E(ANGL)=249.365 | | E(DIHE)=2251.832 E(IMPR)=91.086 E(VDW )=1370.956 E(ELEC)=-21672.500 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=23.413 | | E(COUP)=0.000 E(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 =-17131.127 grad(E)=0.511 E(BOND)=551.120 E(ANGL)=249.361 | | E(DIHE)=2251.832 E(IMPR)=91.079 E(VDW )=1370.947 E(ELEC)=-21672.475 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=23.413 | | E(COUP)=0.000 E(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 =-17131.545 grad(E)=0.452 E(BOND)=551.071 E(ANGL)=249.422 | | E(DIHE)=2251.791 E(IMPR)=91.084 E(VDW )=1371.357 E(ELEC)=-21673.274 | | E(HARM)=0.000 E(CDIH)=3.592 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17131.550 grad(E)=0.499 E(BOND)=551.075 E(ANGL)=249.435 | | E(DIHE)=2251.787 E(IMPR)=91.110 E(VDW )=1371.403 E(ELEC)=-21673.363 | | E(HARM)=0.000 E(CDIH)=3.592 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17131.939 grad(E)=0.543 E(BOND)=550.820 E(ANGL)=249.291 | | E(DIHE)=2251.849 E(IMPR)=91.074 E(VDW )=1371.865 E(ELEC)=-21673.868 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=23.419 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17131.940 grad(E)=0.515 E(BOND)=550.828 E(ANGL)=249.295 | | E(DIHE)=2251.846 E(IMPR)=91.063 E(VDW )=1371.841 E(ELEC)=-21673.843 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=23.419 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17132.370 grad(E)=0.401 E(BOND)=550.568 E(ANGL)=249.088 | | E(DIHE)=2251.983 E(IMPR)=91.007 E(VDW )=1372.290 E(ELEC)=-21674.377 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=23.436 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17132.375 grad(E)=0.443 E(BOND)=550.549 E(ANGL)=249.071 | | E(DIHE)=2251.999 E(IMPR)=91.027 E(VDW )=1372.343 E(ELEC)=-21674.439 | | E(HARM)=0.000 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=23.438 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17132.792 grad(E)=0.394 E(BOND)=550.499 E(ANGL)=249.106 | | E(DIHE)=2251.938 E(IMPR)=91.045 E(VDW )=1372.752 E(ELEC)=-21675.218 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=23.458 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17132.833 grad(E)=0.526 E(BOND)=550.516 E(ANGL)=249.146 | | E(DIHE)=2251.913 E(IMPR)=91.120 E(VDW )=1372.930 E(ELEC)=-21675.551 | | E(HARM)=0.000 E(CDIH)=3.626 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17133.171 grad(E)=0.594 E(BOND)=550.855 E(ANGL)=249.207 | | E(DIHE)=2251.797 E(IMPR)=91.268 E(VDW )=1373.526 E(ELEC)=-21676.930 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=23.498 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17133.196 grad(E)=0.456 E(BOND)=550.767 E(ANGL)=249.181 | | E(DIHE)=2251.820 E(IMPR)=91.175 E(VDW )=1373.400 E(ELEC)=-21676.644 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=23.491 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17133.588 grad(E)=0.315 E(BOND)=551.004 E(ANGL)=249.107 | | E(DIHE)=2251.837 E(IMPR)=91.155 E(VDW )=1373.707 E(ELEC)=-21677.510 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=23.506 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17133.719 grad(E)=0.423 E(BOND)=551.337 E(ANGL)=249.087 | | E(DIHE)=2251.857 E(IMPR)=91.231 E(VDW )=1374.021 E(ELEC)=-21678.379 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=23.521 | | 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= 187 ------ stepsize= 0.0004 ----------------------- | Etotal =-17134.111 grad(E)=0.615 E(BOND)=551.421 E(ANGL)=248.821 | | E(DIHE)=2251.888 E(IMPR)=91.405 E(VDW )=1374.469 E(ELEC)=-21679.302 | | E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=23.569 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17134.120 grad(E)=0.534 E(BOND)=551.397 E(ANGL)=248.846 | | E(DIHE)=2251.883 E(IMPR)=91.350 E(VDW )=1374.411 E(ELEC)=-21679.185 | | E(HARM)=0.000 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=23.563 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17134.418 grad(E)=0.581 E(BOND)=551.465 E(ANGL)=248.652 | | E(DIHE)=2251.884 E(IMPR)=91.486 E(VDW )=1374.758 E(ELEC)=-21679.882 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=23.611 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17134.439 grad(E)=0.450 E(BOND)=551.436 E(ANGL)=248.682 | | E(DIHE)=2251.883 E(IMPR)=91.404 E(VDW )=1374.686 E(ELEC)=-21679.741 | | E(HARM)=0.000 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=23.601 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17134.755 grad(E)=0.322 E(BOND)=551.495 E(ANGL)=248.611 | | E(DIHE)=2251.877 E(IMPR)=91.428 E(VDW )=1374.874 E(ELEC)=-21680.248 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=23.625 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17134.824 grad(E)=0.443 E(BOND)=551.580 E(ANGL)=248.586 | | E(DIHE)=2251.875 E(IMPR)=91.534 E(VDW )=1375.016 E(ELEC)=-21680.621 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=23.643 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17135.140 grad(E)=0.539 E(BOND)=551.788 E(ANGL)=248.652 | | E(DIHE)=2251.899 E(IMPR)=91.703 E(VDW )=1375.293 E(ELEC)=-21681.692 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=23.670 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17135.149 grad(E)=0.460 E(BOND)=551.748 E(ANGL)=248.636 | | E(DIHE)=2251.895 E(IMPR)=91.645 E(VDW )=1375.253 E(ELEC)=-21681.542 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=23.666 | | E(COUP)=0.000 E(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 =-17135.498 grad(E)=0.390 E(BOND)=551.744 E(ANGL)=248.669 | | E(DIHE)=2251.919 E(IMPR)=91.593 E(VDW )=1375.482 E(ELEC)=-21682.162 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=23.684 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17135.500 grad(E)=0.420 E(BOND)=551.750 E(ANGL)=248.675 | | E(DIHE)=2251.921 E(IMPR)=91.604 E(VDW )=1375.502 E(ELEC)=-21682.214 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=23.685 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17135.808 grad(E)=0.433 E(BOND)=551.383 E(ANGL)=248.620 | | E(DIHE)=2251.932 E(IMPR)=91.557 E(VDW )=1375.689 E(ELEC)=-21682.291 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=23.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17135.808 grad(E)=0.456 E(BOND)=551.367 E(ANGL)=248.619 | | E(DIHE)=2251.932 E(IMPR)=91.564 E(VDW )=1375.699 E(ELEC)=-21682.295 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=23.699 | | E(COUP)=0.000 E(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 =-17136.113 grad(E)=0.408 E(BOND)=550.891 E(ANGL)=248.537 | | E(DIHE)=2251.986 E(IMPR)=91.558 E(VDW )=1375.880 E(ELEC)=-21682.287 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=23.710 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-17136.113 grad(E)=0.404 E(BOND)=550.896 E(ANGL)=248.537 | | E(DIHE)=2251.986 E(IMPR)=91.556 E(VDW )=1375.878 E(ELEC)=-21682.287 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=23.710 | | E(COUP)=0.000 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 $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.036 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.246 E(NOE)= 3.030 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.426 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.216 E(NOE)= 2.328 ========== spectrum 1 restraint 696 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.193 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.243 E(NOE)= 2.941 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 3 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 3 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (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 6 ========== set-i-atoms 4 THR HA set-j-atoms 5 GLY HN R= 3.461 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.101 E(NOE)= 0.508 ========== spectrum 1 restraint 11 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.620 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.170 E(NOE)= 1.437 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.036 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.246 E(NOE)= 3.030 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 3.976 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.146 E(NOE)= 1.067 ========== spectrum 1 restraint 94 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.568 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.148 E(NOE)= 1.102 ========== spectrum 1 restraint 109 ========== set-i-atoms 33 PRO HB1 set-j-atoms 34 ALA HN R= 3.468 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.108 E(NOE)= 0.587 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.426 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.216 E(NOE)= 2.328 ========== spectrum 1 restraint 219 ========== set-i-atoms 48 ARG HD2 set-j-atoms 49 SER HN R= 5.620 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.120 E(NOE)= 0.724 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.381 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.151 E(NOE)= 1.145 ========== spectrum 1 restraint 696 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.193 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.243 E(NOE)= 2.941 ========== spectrum 1 restraint 902 ========== set-i-atoms 28 PHE HA set-j-atoms 31 TYR HE1 31 TYR HE2 R= 5.939 NOE= 0.00 (- 0.00/+ 5.83) Delta= -0.109 E(NOE)= 0.589 ========== spectrum 1 restraint 986 ========== set-i-atoms 17 LYS HG1 17 LYS HG2 set-j-atoms 20 LYS HN R= 5.754 NOE= 0.00 (- 0.00/+ 5.64) Delta= -0.114 E(NOE)= 0.646 ========== spectrum 1 restraint 1199 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 3.875 NOE= 0.00 (- 0.00/+ 3.75) Delta= -0.125 E(NOE)= 0.779 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 $RMS_NOE set to 0.189252E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.642 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.641605 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 33 C | 34 N ) 1.276 1.329 -0.053 0.706 250.000 ( 36 N | 36 CA ) 1.404 1.458 -0.054 0.730 250.000 ( 56 C | 57 N ) 1.242 1.329 -0.087 1.901 250.000 ( 89 N | 89 CA ) 1.403 1.458 -0.055 0.765 250.000 ( 89 C | 90 N ) 1.261 1.329 -0.068 1.165 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186902E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 36 HN | 36 N | 36 CA ) 113.640 119.237 -5.596 0.477 50.000 ( 35 C | 36 N | 36 HN ) 124.585 119.249 5.336 0.434 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.545 120.002 -5.456 0.453 50.000 ( 53 HH11| 53 NH1 | 53 HH12) 114.212 120.002 -5.789 0.510 50.000 ( 56 N | 56 CA | 56 C ) 105.550 111.140 -5.589 2.379 250.000 ( 56 CA | 56 CB | 56 HB2 ) 103.285 109.283 -5.998 0.548 50.000 ( 57 HH21| 57 NH2 | 57 HH22) 114.680 120.002 -5.322 0.431 50.000 ( 63 N | 63 CA | 63 C ) 103.185 111.140 -7.954 4.818 250.000 ( 64 N | 64 CA | 64 CB ) 106.359 111.488 -5.128 2.003 250.000 ( 71 HB | 71 CB | 71 CG1 ) 103.126 108.128 -5.002 0.381 50.000 ( 86 CB | 86 CA | 86 C ) 104.659 110.109 -5.450 2.262 250.000 ( 88 HH11| 88 NH1 | 88 HH12) 113.634 120.002 -6.367 0.617 50.000 ( 89 HN | 89 N | 89 CA ) 111.330 119.237 -7.906 0.952 50.000 ( 88 C | 89 N | 89 HN ) 125.692 119.249 6.443 0.632 50.000 ( 90 HN | 90 N | 90 CA ) 124.499 119.237 5.263 0.422 50.000 ( 89 C | 90 N | 90 HN ) 112.214 119.249 -7.034 0.754 50.000 ( 91 N | 91 CA | 91 C ) 105.659 111.140 -5.481 2.288 250.000 ( 93 N | 93 CA | 93 C ) 105.771 111.140 -5.369 2.195 250.000 ( 98 N | 98 CA | 98 C ) 107.157 112.500 -5.343 2.174 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 19 RMS deviation= 1.134 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.13351 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 19.0000 (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 ) -174.045 180.000 -5.955 1.080 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 174.357 180.000 5.643 0.970 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -173.973 180.000 -6.027 1.107 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -174.547 180.000 -5.453 0.906 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 173.644 180.000 6.356 1.230 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 167.335 180.000 12.665 4.886 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) -172.357 180.000 -7.643 1.779 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 171.752 180.000 8.248 2.072 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 174.447 180.000 5.553 0.939 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.238 180.000 5.762 1.011 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -173.813 180.000 -6.187 1.166 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 169.887 180.000 10.113 3.115 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -172.307 180.000 -7.693 1.803 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 169.702 180.000 10.298 3.231 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.725 180.000 5.275 0.848 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -166.144 180.000 -13.856 5.848 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -172.677 180.000 -7.323 1.634 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 172.733 180.000 7.267 1.609 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -173.599 180.000 -6.401 1.248 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) -170.050 180.000 -9.950 3.016 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 174.794 180.000 5.206 0.826 100.000 0 ( 83 CA | 83 C | 84 N | 84 CA ) 174.284 180.000 5.716 0.995 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 173.759 180.000 6.241 1.186 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 171.996 180.000 8.004 1.952 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) 171.311 180.000 8.689 2.300 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -172.881 180.000 -7.119 1.544 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -171.971 180.000 -8.029 1.964 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 174.288 180.000 5.712 0.994 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) -174.280 180.000 -5.720 0.997 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 174.943 180.000 5.057 0.779 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -172.753 180.000 -7.247 1.600 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -169.994 180.000 -10.006 3.050 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 32 RMS deviation= 1.667 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.66686 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 32.0000 (real) X-PLOR> X-PLOR> if ($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 4758 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4758 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 174137 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3536.614 grad(E)=2.763 E(BOND)=56.399 E(ANGL)=209.229 | | E(DIHE)=450.397 E(IMPR)=91.556 E(VDW )=-436.177 E(ELEC)=-3935.340 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=23.710 | | E(COUP)=0.000 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 4758 ASSFIL: file /u/volkman/at1g16640/9valid/9d/refined_input/refined_1.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= 4758 current= 0 HEAP: maximum use= 2463932 current use= 822672 X-PLOR: total CPU time= 1794.7400 s X-PLOR: entry time at 09:06:00 28-Dec-04 X-PLOR: exit time at 09:35:56 28-Dec-04