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 09:23:12 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_9.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_9.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_9.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_9.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_9.pdb" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 3980.31 COOR>REMARK E-NOE_restraints: 36.6539 COOR>REMARK E-CDIH_restraints: 5.3365 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.35305E-02 COOR>REMARK RMS-CDIH_restraints: 0.779928 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 3 6 13 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 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 08:58:25 created by user: COOR>ATOM 1 HA MET 1 2.993 -0.544 -1.092 1.00 0.00 COOR>ATOM 2 CB MET 1 1.252 -0.694 -2.335 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 45.766000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.434000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 17.654000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -19.090000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 10.920000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -26.573000 X-PLOR>evaluate ($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= 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) 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= 1719(MAXA= 36000) NBOND= 1729(MAXB= 36000) NTHETA= 3078(MAXT= 36000) NGRP= 118(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= 2367(MAXA= 36000) NBOND= 2161(MAXB= 36000) NTHETA= 3294(MAXT= 36000) NGRP= 334(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1719(MAXA= 36000) NBOND= 1729(MAXB= 36000) NTHETA= 3078(MAXT= 36000) NGRP= 118(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= 2367(MAXA= 36000) NBOND= 2161(MAXB= 36000) NTHETA= 3294(MAXT= 36000) NGRP= 334(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1719(MAXA= 36000) NBOND= 1729(MAXB= 36000) NTHETA= 3078(MAXT= 36000) NGRP= 118(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= 2367(MAXA= 36000) NBOND= 2161(MAXB= 36000) NTHETA= 3294(MAXT= 36000) NGRP= 334(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1728(MAXA= 36000) NBOND= 1735(MAXB= 36000) NTHETA= 3081(MAXT= 36000) NGRP= 121(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2376(MAXA= 36000) NBOND= 2167(MAXB= 36000) NTHETA= 3297(MAXT= 36000) NGRP= 337(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1962(MAXA= 36000) NBOND= 1891(MAXB= 36000) NTHETA= 3159(MAXT= 36000) NGRP= 199(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= 2610(MAXA= 36000) NBOND= 2323(MAXB= 36000) NTHETA= 3375(MAXT= 36000) NGRP= 415(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= 2067(MAXA= 36000) NBOND= 1961(MAXB= 36000) NTHETA= 3194(MAXT= 36000) NGRP= 234(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= 2715(MAXA= 36000) NBOND= 2393(MAXB= 36000) NTHETA= 3410(MAXT= 36000) NGRP= 450(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= 2067(MAXA= 36000) NBOND= 1961(MAXB= 36000) NTHETA= 3194(MAXT= 36000) NGRP= 234(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= 2715(MAXA= 36000) NBOND= 2393(MAXB= 36000) NTHETA= 3410(MAXT= 36000) NGRP= 450(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= 2067(MAXA= 36000) NBOND= 1961(MAXB= 36000) NTHETA= 3194(MAXT= 36000) NGRP= 234(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= 2715(MAXA= 36000) NBOND= 2393(MAXB= 36000) NTHETA= 3410(MAXT= 36000) NGRP= 450(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= 2127(MAXA= 36000) NBOND= 2001(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 254(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= 2775(MAXA= 36000) NBOND= 2433(MAXB= 36000) NTHETA= 3430(MAXT= 36000) NGRP= 470(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= 2133(MAXA= 36000) NBOND= 2005(MAXB= 36000) NTHETA= 3216(MAXT= 36000) NGRP= 256(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= 2781(MAXA= 36000) NBOND= 2437(MAXB= 36000) NTHETA= 3432(MAXT= 36000) NGRP= 472(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= 2133(MAXA= 36000) NBOND= 2005(MAXB= 36000) NTHETA= 3216(MAXT= 36000) NGRP= 256(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= 2781(MAXA= 36000) NBOND= 2437(MAXB= 36000) NTHETA= 3432(MAXT= 36000) NGRP= 472(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= 2133(MAXA= 36000) NBOND= 2005(MAXB= 36000) NTHETA= 3216(MAXT= 36000) NGRP= 256(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= 2781(MAXA= 36000) NBOND= 2437(MAXB= 36000) NTHETA= 3432(MAXT= 36000) NGRP= 472(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= 2133(MAXA= 36000) NBOND= 2005(MAXB= 36000) NTHETA= 3216(MAXT= 36000) NGRP= 256(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= 2781(MAXA= 36000) NBOND= 2437(MAXB= 36000) NTHETA= 3432(MAXT= 36000) NGRP= 472(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= 2133(MAXA= 36000) NBOND= 2005(MAXB= 36000) NTHETA= 3216(MAXT= 36000) NGRP= 256(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= 2781(MAXA= 36000) NBOND= 2437(MAXB= 36000) NTHETA= 3432(MAXT= 36000) NGRP= 472(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= 2133(MAXA= 36000) NBOND= 2005(MAXB= 36000) NTHETA= 3216(MAXT= 36000) NGRP= 256(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= 2781(MAXA= 36000) NBOND= 2437(MAXB= 36000) NTHETA= 3432(MAXT= 36000) NGRP= 472(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= 2247(MAXA= 36000) NBOND= 2081(MAXB= 36000) NTHETA= 3254(MAXT= 36000) NGRP= 294(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= 2895(MAXA= 36000) NBOND= 2513(MAXB= 36000) NTHETA= 3470(MAXT= 36000) NGRP= 510(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= 2448(MAXA= 36000) NBOND= 2215(MAXB= 36000) NTHETA= 3321(MAXT= 36000) NGRP= 361(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= 3096(MAXA= 36000) NBOND= 2647(MAXB= 36000) NTHETA= 3537(MAXT= 36000) NGRP= 577(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= 2490(MAXA= 36000) NBOND= 2243(MAXB= 36000) NTHETA= 3335(MAXT= 36000) NGRP= 375(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= 3138(MAXA= 36000) NBOND= 2675(MAXB= 36000) NTHETA= 3551(MAXT= 36000) NGRP= 591(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= 2490(MAXA= 36000) NBOND= 2243(MAXB= 36000) NTHETA= 3335(MAXT= 36000) NGRP= 375(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= 3138(MAXA= 36000) NBOND= 2675(MAXB= 36000) NTHETA= 3551(MAXT= 36000) NGRP= 591(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= 2682(MAXA= 36000) NBOND= 2371(MAXB= 36000) NTHETA= 3399(MAXT= 36000) NGRP= 439(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= 3330(MAXA= 36000) NBOND= 2803(MAXB= 36000) NTHETA= 3615(MAXT= 36000) NGRP= 655(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= 2730(MAXA= 36000) NBOND= 2403(MAXB= 36000) NTHETA= 3415(MAXT= 36000) NGRP= 455(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= 3378(MAXA= 36000) NBOND= 2835(MAXB= 36000) NTHETA= 3631(MAXT= 36000) NGRP= 671(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= 2907(MAXA= 36000) NBOND= 2521(MAXB= 36000) NTHETA= 3474(MAXT= 36000) NGRP= 514(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= 3555(MAXA= 36000) NBOND= 2953(MAXB= 36000) NTHETA= 3690(MAXT= 36000) NGRP= 730(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= 2907(MAXA= 36000) NBOND= 2521(MAXB= 36000) NTHETA= 3474(MAXT= 36000) NGRP= 514(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= 3555(MAXA= 36000) NBOND= 2953(MAXB= 36000) NTHETA= 3690(MAXT= 36000) NGRP= 730(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= 2958(MAXA= 36000) NBOND= 2555(MAXB= 36000) NTHETA= 3491(MAXT= 36000) NGRP= 531(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= 3606(MAXA= 36000) NBOND= 2987(MAXB= 36000) NTHETA= 3707(MAXT= 36000) NGRP= 747(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= 3165(MAXA= 36000) NBOND= 2693(MAXB= 36000) NTHETA= 3560(MAXT= 36000) NGRP= 600(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= 3813(MAXA= 36000) NBOND= 3125(MAXB= 36000) NTHETA= 3776(MAXT= 36000) NGRP= 816(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= 3234(MAXA= 36000) NBOND= 2739(MAXB= 36000) NTHETA= 3583(MAXT= 36000) NGRP= 623(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= 3882(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 3799(MAXT= 36000) NGRP= 839(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= 3234(MAXA= 36000) NBOND= 2739(MAXB= 36000) NTHETA= 3583(MAXT= 36000) NGRP= 623(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= 3882(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 3799(MAXT= 36000) NGRP= 839(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= 3234(MAXA= 36000) NBOND= 2739(MAXB= 36000) NTHETA= 3583(MAXT= 36000) NGRP= 623(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= 3882(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 3799(MAXT= 36000) NGRP= 839(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= 3234(MAXA= 36000) NBOND= 2739(MAXB= 36000) NTHETA= 3583(MAXT= 36000) NGRP= 623(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= 3882(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 3799(MAXT= 36000) NGRP= 839(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= 3234(MAXA= 36000) NBOND= 2739(MAXB= 36000) NTHETA= 3583(MAXT= 36000) NGRP= 623(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= 3882(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 3799(MAXT= 36000) NGRP= 839(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= 3234(MAXA= 36000) NBOND= 2739(MAXB= 36000) NTHETA= 3583(MAXT= 36000) NGRP= 623(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= 3882(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 3799(MAXT= 36000) NGRP= 839(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= 3306(MAXA= 36000) NBOND= 2787(MAXB= 36000) NTHETA= 3607(MAXT= 36000) NGRP= 647(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= 3954(MAXA= 36000) NBOND= 3219(MAXB= 36000) NTHETA= 3823(MAXT= 36000) NGRP= 863(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= 3516(MAXA= 36000) NBOND= 2927(MAXB= 36000) NTHETA= 3677(MAXT= 36000) NGRP= 717(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= 4164(MAXA= 36000) NBOND= 3359(MAXB= 36000) NTHETA= 3893(MAXT= 36000) NGRP= 933(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= 3618(MAXA= 36000) NBOND= 2995(MAXB= 36000) NTHETA= 3711(MAXT= 36000) NGRP= 751(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= 4266(MAXA= 36000) NBOND= 3427(MAXB= 36000) NTHETA= 3927(MAXT= 36000) NGRP= 967(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= 3618(MAXA= 36000) NBOND= 2995(MAXB= 36000) NTHETA= 3711(MAXT= 36000) NGRP= 751(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= 4266(MAXA= 36000) NBOND= 3427(MAXB= 36000) NTHETA= 3927(MAXT= 36000) NGRP= 967(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= 3789(MAXA= 36000) NBOND= 3109(MAXB= 36000) NTHETA= 3768(MAXT= 36000) NGRP= 808(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= 4437(MAXA= 36000) NBOND= 3541(MAXB= 36000) NTHETA= 3984(MAXT= 36000) NGRP= 1024(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= 3861(MAXA= 36000) NBOND= 3157(MAXB= 36000) NTHETA= 3792(MAXT= 36000) NGRP= 832(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= 4509(MAXA= 36000) NBOND= 3589(MAXB= 36000) NTHETA= 4008(MAXT= 36000) NGRP= 1048(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= 4053(MAXA= 36000) NBOND= 3285(MAXB= 36000) NTHETA= 3856(MAXT= 36000) NGRP= 896(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= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(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= 4053(MAXA= 36000) NBOND= 3285(MAXB= 36000) NTHETA= 3856(MAXT= 36000) NGRP= 896(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= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(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= 4089(MAXA= 36000) NBOND= 3309(MAXB= 36000) NTHETA= 3868(MAXT= 36000) NGRP= 908(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= 4737(MAXA= 36000) NBOND= 3741(MAXB= 36000) NTHETA= 4084(MAXT= 36000) NGRP= 1124(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= 4308(MAXA= 36000) NBOND= 3455(MAXB= 36000) NTHETA= 3941(MAXT= 36000) NGRP= 981(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= 4956(MAXA= 36000) NBOND= 3887(MAXB= 36000) NTHETA= 4157(MAXT= 36000) NGRP= 1197(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= 4449(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 1028(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= 5097(MAXA= 36000) NBOND= 3981(MAXB= 36000) NTHETA= 4204(MAXT= 36000) NGRP= 1244(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= 4449(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 1028(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= 5097(MAXA= 36000) NBOND= 3981(MAXB= 36000) NTHETA= 4204(MAXT= 36000) NGRP= 1244(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= 4449(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 1028(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= 5097(MAXA= 36000) NBOND= 3981(MAXB= 36000) NTHETA= 4204(MAXT= 36000) NGRP= 1244(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= 4449(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 1028(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= 5097(MAXA= 36000) NBOND= 3981(MAXB= 36000) NTHETA= 4204(MAXT= 36000) NGRP= 1244(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= 4449(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 1028(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= 5097(MAXA= 36000) NBOND= 3981(MAXB= 36000) NTHETA= 4204(MAXT= 36000) NGRP= 1244(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= 4449(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 1028(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= 5097(MAXA= 36000) NBOND= 3981(MAXB= 36000) NTHETA= 4204(MAXT= 36000) NGRP= 1244(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= 4449(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 1028(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= 5097(MAXA= 36000) NBOND= 3981(MAXB= 36000) NTHETA= 4204(MAXT= 36000) NGRP= 1244(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= 4458(MAXA= 36000) NBOND= 3555(MAXB= 36000) NTHETA= 3991(MAXT= 36000) NGRP= 1031(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= 5106(MAXA= 36000) NBOND= 3987(MAXB= 36000) NTHETA= 4207(MAXT= 36000) NGRP= 1247(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= 4461(MAXA= 36000) NBOND= 3557(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1032(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= 5109(MAXA= 36000) NBOND= 3989(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 1248(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= 4461(MAXA= 36000) NBOND= 3557(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1032(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= 5109(MAXA= 36000) NBOND= 3989(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 1248(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= 4464(MAXA= 36000) NBOND= 3559(MAXB= 36000) NTHETA= 3993(MAXT= 36000) NGRP= 1033(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= 5112(MAXA= 36000) NBOND= 3991(MAXB= 36000) NTHETA= 4209(MAXT= 36000) NGRP= 1249(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= 4569(MAXA= 36000) NBOND= 3629(MAXB= 36000) NTHETA= 4028(MAXT= 36000) NGRP= 1068(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= 5217(MAXA= 36000) NBOND= 4061(MAXB= 36000) NTHETA= 4244(MAXT= 36000) NGRP= 1284(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= 4629(MAXA= 36000) NBOND= 3669(MAXB= 36000) NTHETA= 4048(MAXT= 36000) NGRP= 1088(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= 5277(MAXA= 36000) NBOND= 4101(MAXB= 36000) NTHETA= 4264(MAXT= 36000) NGRP= 1304(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= 4629(MAXA= 36000) NBOND= 3669(MAXB= 36000) NTHETA= 4048(MAXT= 36000) NGRP= 1088(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= 5277(MAXA= 36000) NBOND= 4101(MAXB= 36000) NTHETA= 4264(MAXT= 36000) NGRP= 1304(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= 4629(MAXA= 36000) NBOND= 3669(MAXB= 36000) NTHETA= 4048(MAXT= 36000) NGRP= 1088(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= 5277(MAXA= 36000) NBOND= 4101(MAXB= 36000) NTHETA= 4264(MAXT= 36000) NGRP= 1304(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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= 5298(MAXA= 36000) NBOND= 4115(MAXB= 36000) NTHETA= 4271(MAXT= 36000) NGRP= 1311(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= 4695(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1110(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= 5343(MAXA= 36000) NBOND= 4145(MAXB= 36000) NTHETA= 4286(MAXT= 36000) NGRP= 1326(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= 4695(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1110(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= 5343(MAXA= 36000) NBOND= 4145(MAXB= 36000) NTHETA= 4286(MAXT= 36000) NGRP= 1326(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= 4695(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1110(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= 5343(MAXA= 36000) NBOND= 4145(MAXB= 36000) NTHETA= 4286(MAXT= 36000) NGRP= 1326(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= 4695(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1110(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= 5343(MAXA= 36000) NBOND= 4145(MAXB= 36000) NTHETA= 4286(MAXT= 36000) NGRP= 1326(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= 4695(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1110(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= 5343(MAXA= 36000) NBOND= 4145(MAXB= 36000) NTHETA= 4286(MAXT= 36000) NGRP= 1326(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= 4695(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1110(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= 4695(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1110(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 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 3 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 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 4695 SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN: 2 atoms have been selected out of 4695 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 4695 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4695 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 4695 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4695 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4695 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4695 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3018 atoms have been selected out of 4695 SELRPN: 3018 atoms have been selected out of 4695 SELRPN: 3018 atoms have been selected out of 4695 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4695 SELRPN: 1677 atoms have been selected out of 4695 SELRPN: 1677 atoms have been selected out of 4695 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 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 4695 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9054 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12415 exclusions, 4287 interactions(1-4) and 8128 GB exclusions NBONDS: found 455238 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7893.994 grad(E)=21.478 E(BOND)=527.784 E(ANGL)=192.632 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1051.844 E(ELEC)=-10453.758 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7980.463 grad(E)=20.644 E(BOND)=533.282 E(ANGL)=200.589 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1043.242 E(ELEC)=-10545.078 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8079.534 grad(E)=20.466 E(BOND)=604.364 E(ANGL)=301.391 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1020.975 E(ELEC)=-10793.767 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8216.889 grad(E)=19.912 E(BOND)=707.709 E(ANGL)=238.050 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1003.193 E(ELEC)=-10953.345 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8275.318 grad(E)=20.075 E(BOND)=897.962 E(ANGL)=199.847 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=984.083 E(ELEC)=-11144.712 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8466.522 grad(E)=19.887 E(BOND)=930.925 E(ANGL)=202.173 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=986.623 E(ELEC)=-11373.747 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8594.049 grad(E)=20.764 E(BOND)=1184.475 E(ANGL)=220.219 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1004.155 E(ELEC)=-11790.401 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8907.383 grad(E)=22.235 E(BOND)=1074.817 E(ANGL)=269.978 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1048.050 E(ELEC)=-12087.731 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8907.569 grad(E)=22.116 E(BOND)=1074.746 E(ANGL)=264.688 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1046.367 E(ELEC)=-12080.873 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9248.734 grad(E)=20.930 E(BOND)=1034.303 E(ANGL)=252.582 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1092.074 E(ELEC)=-12415.196 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9248.876 grad(E)=20.877 E(BOND)=1032.852 E(ANGL)=248.951 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1090.621 E(ELEC)=-12408.804 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9368.057 grad(E)=20.329 E(BOND)=827.940 E(ANGL)=235.109 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1080.582 E(ELEC)=-12299.191 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9376.464 grad(E)=19.916 E(BOND)=858.495 E(ANGL)=217.009 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1082.262 E(ELEC)=-12321.734 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9433.564 grad(E)=19.690 E(BOND)=788.954 E(ANGL)=203.343 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1079.123 E(ELEC)=-12292.487 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9451.403 grad(E)=19.884 E(BOND)=741.629 E(ANGL)=207.493 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1076.623 E(ELEC)=-12264.650 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9500.648 grad(E)=20.131 E(BOND)=684.628 E(ANGL)=282.656 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1059.000 E(ELEC)=-12314.434 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9505.319 grad(E)=19.854 E(BOND)=694.580 E(ANGL)=253.104 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1062.636 E(ELEC)=-12303.142 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9586.730 grad(E)=19.773 E(BOND)=660.184 E(ANGL)=249.384 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1052.480 E(ELEC)=-12336.280 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-9675.607 grad(E)=20.324 E(BOND)=667.276 E(ANGL)=251.590 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1038.779 E(ELEC)=-12420.754 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9853.866 grad(E)=20.542 E(BOND)=797.156 E(ANGL)=232.484 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1011.799 E(ELEC)=-12682.807 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-9854.319 grad(E)=20.624 E(BOND)=808.369 E(ANGL)=235.343 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1011.243 E(ELEC)=-12696.776 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-9900.129 grad(E)=20.768 E(BOND)=1070.366 E(ANGL)=255.166 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=980.601 E(ELEC)=-12993.765 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-9957.849 grad(E)=19.719 E(BOND)=925.295 E(ANGL)=205.624 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=991.004 E(ELEC)=-12867.275 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9991.420 grad(E)=19.624 E(BOND)=882.883 E(ANGL)=205.462 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=988.042 E(ELEC)=-12855.310 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-10018.608 grad(E)=19.773 E(BOND)=831.232 E(ANGL)=211.501 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=982.654 E(ELEC)=-12831.498 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-10068.164 grad(E)=20.213 E(BOND)=772.101 E(ANGL)=249.182 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=989.439 E(ELEC)=-12866.388 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10070.290 grad(E)=19.986 E(BOND)=779.708 E(ANGL)=235.095 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=987.875 E(ELEC)=-12860.470 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 455638 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10146.562 grad(E)=19.840 E(BOND)=749.531 E(ANGL)=235.910 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1003.158 E(ELEC)=-12922.664 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-10168.827 grad(E)=20.060 E(BOND)=753.795 E(ANGL)=249.689 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1024.976 E(ELEC)=-12984.789 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-10178.223 grad(E)=21.116 E(BOND)=741.530 E(ANGL)=259.874 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1037.174 E(ELEC)=-13004.304 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-10220.163 grad(E)=19.795 E(BOND)=741.135 E(ANGL)=215.424 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1030.517 E(ELEC)=-12994.742 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10270.819 grad(E)=19.641 E(BOND)=760.836 E(ANGL)=211.200 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1037.044 E(ELEC)=-13067.401 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0009 ----------------------- | Etotal =-10317.150 grad(E)=19.931 E(BOND)=867.224 E(ANGL)=225.971 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1060.819 E(ELEC)=-13258.668 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0011 ----------------------- | Etotal =-10346.394 grad(E)=20.298 E(BOND)=1005.518 E(ANGL)=230.670 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1117.802 E(ELEC)=-13487.887 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-10373.095 grad(E)=19.809 E(BOND)=924.429 E(ANGL)=212.823 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1087.990 E(ELEC)=-13385.840 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-10446.789 grad(E)=19.694 E(BOND)=838.229 E(ANGL)=207.746 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1107.878 E(ELEC)=-13388.144 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-10460.718 grad(E)=19.945 E(BOND)=802.477 E(ANGL)=215.785 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1123.280 E(ELEC)=-13389.762 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-10494.724 grad(E)=20.179 E(BOND)=700.291 E(ANGL)=272.291 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1109.649 E(ELEC)=-13364.459 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-10515.429 grad(E)=19.761 E(BOND)=723.860 E(ANGL)=233.285 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1114.073 E(ELEC)=-13374.149 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-10560.133 grad(E)=19.713 E(BOND)=712.656 E(ANGL)=225.927 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1100.061 E(ELEC)=-13386.281 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- 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 4695 X-PLOR> vector do (refx=x) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (refy=y) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (refz=z) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1855 atoms have been selected out of 4695 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4695 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4695 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4695 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4695 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4695 SELRPN: 0 atoms have been selected out of 4695 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14085 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12415 exclusions, 4287 interactions(1-4) and 8128 GB exclusions NBONDS: found 456010 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 =-10560.133 grad(E)=19.713 E(BOND)=712.656 E(ANGL)=225.927 | | E(DIHE)=708.600 E(IMPR)=36.912 E(VDW )=1100.061 E(ELEC)=-13386.281 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=36.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10579.684 grad(E)=19.388 E(BOND)=696.622 E(ANGL)=224.903 | | E(DIHE)=708.576 E(IMPR)=36.886 E(VDW )=1098.334 E(ELEC)=-13386.890 | | E(HARM)=0.001 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=36.591 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10741.014 grad(E)=16.510 E(BOND)=565.728 E(ANGL)=216.544 | | E(DIHE)=708.364 E(IMPR)=36.710 E(VDW )=1083.020 E(ELEC)=-13392.370 | | E(HARM)=0.051 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=36.026 | | E(COUP)=0.000 E(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 =-11156.631 grad(E)=7.678 E(BOND)=281.551 E(ANGL)=198.198 | | E(DIHE)=707.229 E(IMPR)=37.571 E(VDW )=1003.822 E(ELEC)=-13423.021 | | E(HARM)=1.862 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=32.947 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11289.388 grad(E)=5.079 E(BOND)=247.683 E(ANGL)=190.790 | | E(DIHE)=706.075 E(IMPR)=37.225 E(VDW )=949.543 E(ELEC)=-13455.211 | | E(HARM)=2.525 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=29.688 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-11327.840 grad(E)=6.812 E(BOND)=284.428 E(ANGL)=191.328 | | E(DIHE)=705.056 E(IMPR)=37.311 E(VDW )=905.648 E(ELEC)=-13483.981 | | E(HARM)=3.670 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=26.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-11517.896 grad(E)=4.814 E(BOND)=300.481 E(ANGL)=172.604 | | E(DIHE)=701.723 E(IMPR)=46.789 E(VDW )=800.169 E(ELEC)=-13568.757 | | E(HARM)=7.797 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=19.888 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0003 ----------------------- | Etotal =-11556.350 grad(E)=6.922 E(BOND)=367.502 E(ANGL)=177.129 | | E(DIHE)=699.427 E(IMPR)=54.208 E(VDW )=742.070 E(ELEC)=-13626.911 | | E(HARM)=12.383 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=15.780 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 455902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =-11661.049 grad(E)=9.082 E(BOND)=476.982 E(ANGL)=222.326 | | E(DIHE)=691.439 E(IMPR)=72.938 E(VDW )=609.271 E(ELEC)=-13778.938 | | E(HARM)=33.311 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=7.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =-11705.421 grad(E)=5.545 E(BOND)=381.534 E(ANGL)=193.522 | | E(DIHE)=694.128 E(IMPR)=65.693 E(VDW )=648.504 E(ELEC)=-13725.786 | | E(HARM)=24.384 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=9.772 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-11797.927 grad(E)=5.078 E(BOND)=344.153 E(ANGL)=196.449 | | E(DIHE)=691.114 E(IMPR)=71.192 E(VDW )=609.643 E(ELEC)=-13754.346 | | E(HARM)=33.675 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=7.639 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.799 grad(E)=5.468 E(BOND)=346.810 E(ANGL)=198.272 | | E(DIHE)=690.811 E(IMPR)=71.858 E(VDW )=605.910 E(ELEC)=-13757.360 | | E(HARM)=34.830 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=7.449 | | 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= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-11886.209 grad(E)=5.040 E(BOND)=298.111 E(ANGL)=208.946 | | E(DIHE)=688.011 E(IMPR)=76.404 E(VDW )=572.224 E(ELEC)=-13785.791 | | E(HARM)=46.987 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=6.347 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11886.621 grad(E)=4.703 E(BOND)=296.240 E(ANGL)=207.660 | | E(DIHE)=688.180 E(IMPR)=76.062 E(VDW )=574.210 E(ELEC)=-13783.988 | | E(HARM)=46.125 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=6.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-11958.307 grad(E)=3.538 E(BOND)=262.777 E(ANGL)=217.534 | | E(DIHE)=685.656 E(IMPR)=79.469 E(VDW )=547.644 E(ELEC)=-13819.048 | | E(HARM)=59.282 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=5.911 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11959.059 grad(E)=3.901 E(BOND)=264.598 E(ANGL)=219.764 | | E(DIHE)=685.392 E(IMPR)=79.925 E(VDW )=544.918 E(ELEC)=-13822.988 | | E(HARM)=60.948 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=5.874 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12026.667 grad(E)=3.067 E(BOND)=245.669 E(ANGL)=217.689 | | E(DIHE)=683.421 E(IMPR)=84.387 E(VDW )=525.411 E(ELEC)=-13863.928 | | E(HARM)=73.326 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=6.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-12036.828 grad(E)=4.236 E(BOND)=254.271 E(ANGL)=221.771 | | E(DIHE)=682.379 E(IMPR)=87.290 E(VDW )=515.651 E(ELEC)=-13886.870 | | E(HARM)=81.236 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=6.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12104.632 grad(E)=4.691 E(BOND)=277.784 E(ANGL)=221.928 | | E(DIHE)=680.229 E(IMPR)=90.477 E(VDW )=490.522 E(ELEC)=-13978.939 | | E(HARM)=104.005 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=6.782 | | E(COUP)=0.000 E(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 =-12105.701 grad(E)=4.143 E(BOND)=268.911 E(ANGL)=220.501 | | E(DIHE)=680.453 E(IMPR)=89.977 E(VDW )=492.992 E(ELEC)=-13968.747 | | E(HARM)=101.215 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=6.700 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-12171.488 grad(E)=3.264 E(BOND)=291.223 E(ANGL)=213.821 | | E(DIHE)=679.399 E(IMPR)=90.603 E(VDW )=482.531 E(ELEC)=-14056.792 | | E(HARM)=117.421 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=7.739 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12171.488 grad(E)=3.260 E(BOND)=291.140 E(ANGL)=213.812 | | E(DIHE)=679.401 E(IMPR)=90.601 E(VDW )=482.542 E(ELEC)=-14056.687 | | E(HARM)=117.400 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=7.737 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12219.657 grad(E)=2.884 E(BOND)=301.365 E(ANGL)=208.328 | | E(DIHE)=678.425 E(IMPR)=90.021 E(VDW )=480.406 E(ELEC)=-14118.966 | | E(HARM)=130.194 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=8.621 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-12221.158 grad(E)=3.433 E(BOND)=310.172 E(ANGL)=208.521 | | E(DIHE)=678.227 E(IMPR)=89.997 E(VDW )=480.177 E(ELEC)=-14132.104 | | E(HARM)=133.131 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=8.828 | | E(COUP)=0.000 E(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 =-12269.467 grad(E)=3.628 E(BOND)=321.199 E(ANGL)=196.708 | | E(DIHE)=677.286 E(IMPR)=89.774 E(VDW )=479.895 E(ELEC)=-14194.604 | | E(HARM)=149.497 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=9.830 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12269.501 grad(E)=3.535 E(BOND)=319.988 E(ANGL)=196.779 | | E(DIHE)=677.309 E(IMPR)=89.766 E(VDW )=479.865 E(ELEC)=-14192.999 | | E(HARM)=149.040 E(CDIH)=0.954 E(NCS )=0.000 E(NOE )=9.799 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 455993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-12328.139 grad(E)=2.852 E(BOND)=303.335 E(ANGL)=186.159 | | E(DIHE)=677.066 E(IMPR)=88.061 E(VDW )=483.438 E(ELEC)=-14240.945 | | E(HARM)=163.449 E(CDIH)=0.634 E(NCS )=0.000 E(NOE )=10.663 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-12330.872 grad(E)=3.487 E(BOND)=307.508 E(ANGL)=186.270 | | E(DIHE)=677.028 E(IMPR)=87.812 E(VDW )=484.930 E(ELEC)=-14253.832 | | E(HARM)=167.798 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=10.975 | | 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= 29 ------ stepsize= 0.0007 ----------------------- | Etotal =-12365.666 grad(E)=4.543 E(BOND)=303.143 E(ANGL)=196.480 | | E(DIHE)=676.133 E(IMPR)=85.587 E(VDW )=490.798 E(ELEC)=-14322.587 | | E(HARM)=191.574 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=11.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0002 ----------------------- | Etotal =-12373.112 grad(E)=3.049 E(BOND)=291.189 E(ANGL)=190.549 | | E(DIHE)=676.379 E(IMPR)=86.029 E(VDW )=488.585 E(ELEC)=-14302.304 | | E(HARM)=184.068 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=11.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12408.840 grad(E)=2.616 E(BOND)=272.731 E(ANGL)=192.640 | | E(DIHE)=675.463 E(IMPR)=85.985 E(VDW )=490.257 E(ELEC)=-14337.556 | | E(HARM)=199.056 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=11.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12409.359 grad(E)=2.935 E(BOND)=273.601 E(ANGL)=193.553 | | E(DIHE)=675.343 E(IMPR)=86.025 E(VDW )=490.583 E(ELEC)=-14342.351 | | E(HARM)=201.214 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=11.629 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-12447.343 grad(E)=2.875 E(BOND)=265.821 E(ANGL)=194.456 | | E(DIHE)=674.369 E(IMPR)=85.114 E(VDW )=493.547 E(ELEC)=-14389.272 | | E(HARM)=216.387 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=11.294 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-12447.918 grad(E)=3.251 E(BOND)=268.324 E(ANGL)=195.351 | | E(DIHE)=674.241 E(IMPR)=85.040 E(VDW )=494.070 E(ELEC)=-14395.809 | | E(HARM)=218.639 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=11.260 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-12492.650 grad(E)=2.639 E(BOND)=274.973 E(ANGL)=201.886 | | E(DIHE)=672.600 E(IMPR)=84.969 E(VDW )=497.124 E(ELEC)=-14472.971 | | E(HARM)=236.768 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=10.780 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-12493.805 grad(E)=3.077 E(BOND)=281.180 E(ANGL)=204.717 | | E(DIHE)=672.307 E(IMPR)=85.087 E(VDW )=497.930 E(ELEC)=-14487.606 | | E(HARM)=240.472 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=10.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12527.125 grad(E)=3.351 E(BOND)=301.637 E(ANGL)=210.542 | | E(DIHE)=670.612 E(IMPR)=85.848 E(VDW )=502.737 E(ELEC)=-14572.839 | | E(HARM)=262.297 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=10.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-12528.379 grad(E)=2.772 E(BOND)=293.355 E(ANGL)=208.585 | | E(DIHE)=670.869 E(IMPR)=85.639 E(VDW )=501.802 E(ELEC)=-14559.164 | | E(HARM)=258.604 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=10.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-12559.173 grad(E)=2.515 E(BOND)=303.258 E(ANGL)=208.775 | | E(DIHE)=669.815 E(IMPR)=85.575 E(VDW )=506.365 E(ELEC)=-14617.005 | | E(HARM)=272.602 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=9.992 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-12559.476 grad(E)=2.774 E(BOND)=306.735 E(ANGL)=209.271 | | E(DIHE)=669.704 E(IMPR)=85.595 E(VDW )=506.934 E(ELEC)=-14623.359 | | E(HARM)=274.224 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=9.960 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14085 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12833.700 grad(E)=2.851 E(BOND)=306.735 E(ANGL)=209.271 | | E(DIHE)=669.704 E(IMPR)=85.595 E(VDW )=506.934 E(ELEC)=-14623.359 | | E(HARM)=0.000 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=9.960 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12842.270 grad(E)=2.117 E(BOND)=300.030 E(ANGL)=208.755 | | E(DIHE)=669.576 E(IMPR)=85.611 E(VDW )=506.457 E(ELEC)=-14623.934 | | E(HARM)=0.006 E(CDIH)=1.321 E(NCS )=0.000 E(NOE )=9.909 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12851.171 grad(E)=2.034 E(BOND)=294.436 E(ANGL)=208.646 | | E(DIHE)=669.261 E(IMPR)=85.661 E(VDW )=505.299 E(ELEC)=-14625.368 | | E(HARM)=0.077 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=9.786 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12864.873 grad(E)=1.536 E(BOND)=285.216 E(ANGL)=205.062 | | E(DIHE)=669.033 E(IMPR)=85.542 E(VDW )=504.243 E(ELEC)=-14624.583 | | E(HARM)=0.180 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=9.636 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12870.563 grad(E)=2.333 E(BOND)=282.560 E(ANGL)=202.519 | | E(DIHE)=668.774 E(IMPR)=85.493 E(VDW )=503.106 E(ELEC)=-14623.659 | | E(HARM)=0.420 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=9.485 | | 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= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-12894.062 grad(E)=2.016 E(BOND)=269.992 E(ANGL)=196.426 | | E(DIHE)=668.396 E(IMPR)=86.129 E(VDW )=501.539 E(ELEC)=-14628.079 | | E(HARM)=1.239 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=9.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-12895.163 grad(E)=2.479 E(BOND)=270.107 E(ANGL)=196.062 | | E(DIHE)=668.303 E(IMPR)=86.391 E(VDW )=501.217 E(ELEC)=-14629.268 | | E(HARM)=1.562 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=9.257 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-12920.692 grad(E)=2.342 E(BOND)=271.654 E(ANGL)=201.910 | | E(DIHE)=667.020 E(IMPR)=88.152 E(VDW )=497.929 E(ELEC)=-14661.313 | | E(HARM)=3.731 E(CDIH)=1.164 E(NCS )=0.000 E(NOE )=9.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12920.726 grad(E)=2.430 E(BOND)=272.353 E(ANGL)=202.359 | | E(DIHE)=666.973 E(IMPR)=88.235 E(VDW )=497.827 E(ELEC)=-14662.536 | | E(HARM)=3.838 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=9.059 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-12944.965 grad(E)=2.440 E(BOND)=282.936 E(ANGL)=209.817 | | E(DIHE)=665.665 E(IMPR)=90.550 E(VDW )=496.550 E(ELEC)=-14707.737 | | E(HARM)=7.279 E(CDIH)=1.127 E(NCS )=0.000 E(NOE )=8.848 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12944.969 grad(E)=2.409 E(BOND)=282.563 E(ANGL)=209.663 | | E(DIHE)=665.682 E(IMPR)=90.515 E(VDW )=496.558 E(ELEC)=-14707.152 | | E(HARM)=7.225 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=8.850 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-12969.341 grad(E)=2.497 E(BOND)=297.665 E(ANGL)=216.411 | | E(DIHE)=664.305 E(IMPR)=92.745 E(VDW )=498.509 E(ELEC)=-14760.113 | | E(HARM)=11.831 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=8.539 | | E(COUP)=0.000 E(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 =-12969.357 grad(E)=2.561 E(BOND)=298.537 E(ANGL)=216.689 | | E(DIHE)=664.269 E(IMPR)=92.810 E(VDW )=498.575 E(ELEC)=-14761.516 | | E(HARM)=11.974 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=8.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-12998.483 grad(E)=2.156 E(BOND)=312.146 E(ANGL)=226.399 | | E(DIHE)=662.602 E(IMPR)=94.456 E(VDW )=502.445 E(ELEC)=-14823.962 | | E(HARM)=18.188 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=8.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-12999.603 grad(E)=2.604 E(BOND)=319.726 E(ANGL)=229.758 | | E(DIHE)=662.210 E(IMPR)=94.890 E(VDW )=503.522 E(ELEC)=-14838.947 | | E(HARM)=19.933 E(CDIH)=1.250 E(NCS )=0.000 E(NOE )=8.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13031.354 grad(E)=2.767 E(BOND)=322.106 E(ANGL)=238.470 | | E(DIHE)=660.429 E(IMPR)=96.479 E(VDW )=509.954 E(ELEC)=-14898.424 | | E(HARM)=30.123 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=7.414 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-13031.426 grad(E)=2.902 E(BOND)=323.326 E(ANGL)=239.185 | | E(DIHE)=660.343 E(IMPR)=96.571 E(VDW )=510.311 E(ELEC)=-14901.422 | | E(HARM)=30.709 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=7.389 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13068.299 grad(E)=2.552 E(BOND)=312.820 E(ANGL)=248.365 | | E(DIHE)=658.880 E(IMPR)=97.483 E(VDW )=517.095 E(ELEC)=-14956.425 | | E(HARM)=44.090 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=6.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13069.228 grad(E)=2.977 E(BOND)=315.069 E(ANGL)=251.231 | | E(DIHE)=658.621 E(IMPR)=97.710 E(VDW )=518.506 E(ELEC)=-14966.760 | | E(HARM)=46.933 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=6.784 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13108.506 grad(E)=2.896 E(BOND)=299.603 E(ANGL)=263.966 | | E(DIHE)=656.485 E(IMPR)=98.506 E(VDW )=528.865 E(ELEC)=-15031.891 | | E(HARM)=67.025 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=6.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13108.562 grad(E)=3.006 E(BOND)=300.112 E(ANGL)=264.692 | | E(DIHE)=656.405 E(IMPR)=98.552 E(VDW )=529.308 E(ELEC)=-15034.479 | | E(HARM)=67.909 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=6.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13147.739 grad(E)=3.109 E(BOND)=286.822 E(ANGL)=264.399 | | E(DIHE)=654.552 E(IMPR)=98.495 E(VDW )=542.496 E(ELEC)=-15094.761 | | E(HARM)=92.190 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=6.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13147.740 grad(E)=3.102 E(BOND)=286.789 E(ANGL)=264.386 | | E(DIHE)=654.556 E(IMPR)=98.494 E(VDW )=542.466 E(ELEC)=-15094.631 | | E(HARM)=92.133 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=6.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13186.652 grad(E)=2.972 E(BOND)=290.817 E(ANGL)=259.792 | | E(DIHE)=653.115 E(IMPR)=97.784 E(VDW )=557.580 E(ELEC)=-15173.580 | | E(HARM)=119.887 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=6.541 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13186.653 grad(E)=2.951 E(BOND)=290.596 E(ANGL)=259.778 | | E(DIHE)=653.124 E(IMPR)=97.786 E(VDW )=557.469 E(ELEC)=-15173.034 | | E(HARM)=119.680 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=6.541 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13221.429 grad(E)=2.928 E(BOND)=305.511 E(ANGL)=254.049 | | E(DIHE)=651.634 E(IMPR)=96.758 E(VDW )=571.267 E(ELEC)=-15255.703 | | E(HARM)=146.938 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=6.740 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13221.434 grad(E)=2.896 E(BOND)=305.056 E(ANGL)=254.048 | | E(DIHE)=651.649 E(IMPR)=96.767 E(VDW )=571.105 E(ELEC)=-15254.787 | | E(HARM)=146.617 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=6.737 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13254.158 grad(E)=2.429 E(BOND)=319.109 E(ANGL)=243.955 | | E(DIHE)=650.260 E(IMPR)=95.043 E(VDW )=584.518 E(ELEC)=-15329.594 | | E(HARM)=174.090 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=7.301 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13254.178 grad(E)=2.368 E(BOND)=318.192 E(ANGL)=244.035 | | E(DIHE)=650.291 E(IMPR)=95.077 E(VDW )=584.170 E(ELEC)=-15327.755 | | E(HARM)=173.377 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=7.283 | | 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 457028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13274.138 grad(E)=2.454 E(BOND)=327.961 E(ANGL)=239.570 | | E(DIHE)=649.474 E(IMPR)=93.924 E(VDW )=592.533 E(ELEC)=-15377.867 | | E(HARM)=191.334 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=7.788 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13274.291 grad(E)=2.250 E(BOND)=325.828 E(ANGL)=239.658 | | E(DIHE)=649.537 E(IMPR)=94.003 E(VDW )=591.830 E(ELEC)=-15373.836 | | E(HARM)=189.839 E(CDIH)=1.107 E(NCS )=0.000 E(NOE )=7.743 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13295.189 grad(E)=1.962 E(BOND)=321.809 E(ANGL)=233.799 | | E(DIHE)=648.658 E(IMPR)=92.607 E(VDW )=598.459 E(ELEC)=-15404.059 | | E(HARM)=203.933 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=8.222 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13295.652 grad(E)=2.266 E(BOND)=323.439 E(ANGL)=233.325 | | E(DIHE)=648.509 E(IMPR)=92.409 E(VDW )=599.667 E(ELEC)=-15409.288 | | E(HARM)=206.467 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=8.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13317.131 grad(E)=2.004 E(BOND)=308.344 E(ANGL)=228.601 | | E(DIHE)=647.239 E(IMPR)=91.633 E(VDW )=607.255 E(ELEC)=-15433.471 | | E(HARM)=222.174 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=8.873 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-13317.131 grad(E)=2.008 E(BOND)=308.345 E(ANGL)=228.600 | | E(DIHE)=647.236 E(IMPR)=91.632 E(VDW )=607.272 E(ELEC)=-15433.522 | | E(HARM)=222.209 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=8.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13330.406 grad(E)=2.348 E(BOND)=301.836 E(ANGL)=231.725 | | E(DIHE)=646.273 E(IMPR)=91.736 E(VDW )=613.068 E(ELEC)=-15459.569 | | E(HARM)=233.090 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=8.877 | | 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= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-13330.980 grad(E)=1.932 E(BOND)=300.796 E(ANGL)=230.742 | | E(DIHE)=646.431 E(IMPR)=91.693 E(VDW )=612.035 E(ELEC)=-15455.160 | | E(HARM)=231.189 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=8.869 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13348.102 grad(E)=1.610 E(BOND)=296.441 E(ANGL)=233.192 | | E(DIHE)=645.407 E(IMPR)=92.220 E(VDW )=614.180 E(ELEC)=-15477.903 | | E(HARM)=237.827 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=8.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-13350.519 grad(E)=2.220 E(BOND)=298.792 E(ANGL)=235.906 | | E(DIHE)=644.873 E(IMPR)=92.590 E(VDW )=615.548 E(ELEC)=-15490.300 | | E(HARM)=241.649 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=8.322 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13369.390 grad(E)=2.202 E(BOND)=305.661 E(ANGL)=242.311 | | E(DIHE)=643.391 E(IMPR)=94.153 E(VDW )=615.625 E(ELEC)=-15531.280 | | E(HARM)=250.956 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=7.828 | | E(COUP)=0.000 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: 4695 atoms have been selected out of 4695 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4695 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4695 atoms have been selected out of 4695 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1855 atoms have been selected out of 4695 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81315 -1.33251 -7.16684 velocity [A/ps] : 0.01078 -0.01005 -0.01576 ang. mom. [amu A/ps] : -56151.29558 -37571.57336 31439.69656 kin. ener. [Kcal/mol] : 0.13057 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81315 -1.33251 -7.16684 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)=-12243.042 E(kin)=1377.305 temperature=98.416 | | Etotal =-13620.347 grad(E)=2.295 E(BOND)=305.661 E(ANGL)=242.311 | | E(DIHE)=643.391 E(IMPR)=94.153 E(VDW )=615.625 E(ELEC)=-15531.280 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=7.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10955.565 E(kin)=1254.344 temperature=89.629 | | Etotal =-12209.908 grad(E)=16.534 E(BOND)=728.401 E(ANGL)=532.026 | | E(DIHE)=644.214 E(IMPR)=118.658 E(VDW )=589.089 E(ELEC)=-15273.578 | | E(HARM)=439.345 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=9.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11431.452 E(kin)=1192.859 temperature=85.236 | | Etotal =-12624.311 grad(E)=13.712 E(BOND)=582.092 E(ANGL)=460.331 | | E(DIHE)=642.744 E(IMPR)=108.833 E(VDW )=634.966 E(ELEC)=-15406.709 | | E(HARM)=340.810 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=9.972 | | 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)=406.331 E(kin)=142.256 temperature=10.165 | | Etotal =326.788 grad(E)=2.379 E(BOND)=73.617 E(ANGL)=67.683 | | E(DIHE)=0.988 E(IMPR)=9.268 E(VDW )=31.508 E(ELEC)=95.255 | | E(HARM)=151.401 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=0.959 | | 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 458127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11133.643 E(kin)=1387.347 temperature=99.133 | | Etotal =-12520.990 grad(E)=15.904 E(BOND)=602.483 E(ANGL)=547.786 | | E(DIHE)=645.900 E(IMPR)=117.730 E(VDW )=691.047 E(ELEC)=-15573.567 | | E(HARM)=435.704 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=10.486 | | 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)=-11020.383 E(kin)=1434.074 temperature=102.472 | | Etotal =-12454.456 grad(E)=14.945 E(BOND)=622.210 E(ANGL)=516.099 | | E(DIHE)=646.334 E(IMPR)=121.875 E(VDW )=648.646 E(ELEC)=-15478.128 | | E(HARM)=454.830 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=10.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.250 E(kin)=94.374 temperature=6.743 | | Etotal =111.559 grad(E)=1.499 E(BOND)=62.961 E(ANGL)=50.035 | | E(DIHE)=0.851 E(IMPR)=4.252 E(VDW )=28.977 E(ELEC)=99.739 | | E(HARM)=23.290 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=1.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11225.917 E(kin)=1313.466 temperature=93.854 | | Etotal =-12539.384 grad(E)=14.328 E(BOND)=602.151 E(ANGL)=488.215 | | E(DIHE)=644.539 E(IMPR)=115.354 E(VDW )=641.806 E(ELEC)=-15442.418 | | E(HARM)=397.820 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=10.425 | | 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 100 steps ----------------------- | E(kin)+E(total)=355.742 E(kin)=170.639 temperature=12.193 | | Etotal =258.516 grad(E)=2.082 E(BOND)=71.373 E(ANGL)=65.725 | | E(DIHE)=2.018 E(IMPR)=9.721 E(VDW )=31.032 E(ELEC)=103.855 | | E(HARM)=122.403 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=1.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11061.124 E(kin)=1453.579 temperature=103.866 | | Etotal =-12514.702 grad(E)=13.963 E(BOND)=599.468 E(ANGL)=482.090 | | E(DIHE)=650.144 E(IMPR)=124.223 E(VDW )=600.006 E(ELEC)=-15413.306 | | E(HARM)=428.484 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=9.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11100.706 E(kin)=1389.157 temperature=99.262 | | Etotal =-12489.863 grad(E)=14.654 E(BOND)=615.271 E(ANGL)=509.101 | | E(DIHE)=646.562 E(IMPR)=117.607 E(VDW )=644.728 E(ELEC)=-15465.253 | | E(HARM)=427.301 E(CDIH)=2.941 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.084 E(kin)=75.870 temperature=5.421 | | Etotal =75.803 grad(E)=1.243 E(BOND)=58.256 E(ANGL)=35.808 | | E(DIHE)=2.700 E(IMPR)=3.050 E(VDW )=25.659 E(ELEC)=47.260 | | E(HARM)=4.296 E(CDIH)=1.108 E(NCS )=0.000 E(NOE )=1.358 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11184.180 E(kin)=1338.697 temperature=95.657 | | Etotal =-12522.877 grad(E)=14.437 E(BOND)=606.524 E(ANGL)=495.177 | | E(DIHE)=645.213 E(IMPR)=116.105 E(VDW )=642.780 E(ELEC)=-15450.030 | | E(HARM)=407.647 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=10.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=296.698 E(kin)=150.345 temperature=10.743 | | Etotal =216.827 grad(E)=1.851 E(BOND)=67.569 E(ANGL)=58.345 | | E(DIHE)=2.461 E(IMPR)=8.200 E(VDW )=29.383 E(ELEC)=89.727 | | E(HARM)=100.934 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=1.388 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 457810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11150.126 E(kin)=1359.241 temperature=97.125 | | Etotal =-12509.368 grad(E)=15.033 E(BOND)=628.173 E(ANGL)=511.333 | | E(DIHE)=651.104 E(IMPR)=116.586 E(VDW )=645.846 E(ELEC)=-15472.529 | | E(HARM)=398.170 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=9.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11102.901 E(kin)=1413.925 temperature=101.032 | | Etotal =-12516.827 grad(E)=14.664 E(BOND)=599.526 E(ANGL)=498.576 | | E(DIHE)=652.144 E(IMPR)=121.390 E(VDW )=626.780 E(ELEC)=-15448.050 | | E(HARM)=418.898 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=10.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.904 E(kin)=56.268 temperature=4.021 | | Etotal =57.318 grad(E)=0.776 E(BOND)=45.809 E(ANGL)=24.719 | | E(DIHE)=1.899 E(IMPR)=2.131 E(VDW )=17.468 E(ELEC)=33.281 | | E(HARM)=7.615 E(CDIH)=0.688 E(NCS )=0.000 E(NOE )=1.310 | | 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)=-11163.861 E(kin)=1357.504 temperature=97.001 | | Etotal =-12521.364 grad(E)=14.493 E(BOND)=604.775 E(ANGL)=496.027 | | E(DIHE)=646.946 E(IMPR)=117.426 E(VDW )=638.780 E(ELEC)=-15449.535 | | E(HARM)=410.460 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=10.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=259.578 E(kin)=137.133 temperature=9.799 | | Etotal =189.970 grad(E)=1.653 E(BOND)=62.913 E(ANGL)=52.039 | | E(DIHE)=3.801 E(IMPR)=7.536 E(VDW )=27.781 E(ELEC)=79.472 | | E(HARM)=87.629 E(CDIH)=0.904 E(NCS )=0.000 E(NOE )=1.371 | | E(COUP)=0.000 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] : 26.81074 -1.32831 -7.16773 velocity [A/ps] : 0.00878 0.01929 -0.01396 ang. mom. [amu A/ps] : -27899.21825 -69911.51608 -269.26585 kin. ener. [Kcal/mol] : 0.18067 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: 4695 atoms have been selected out of 4695 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4695 atoms have been selected out of 4695 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1855 atoms have been selected out of 4695 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81074 -1.32831 -7.16773 velocity [A/ps] : 0.03779 0.00260 0.01823 ang. mom. [amu A/ps] : 6343.11772 33363.66017-163706.84416 kin. ener. [Kcal/mol] : 0.49572 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81074 -1.32831 -7.16773 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)=-10066.142 E(kin)=2841.396 temperature=203.032 | | Etotal =-12907.538 grad(E)=14.772 E(BOND)=628.173 E(ANGL)=511.333 | | E(DIHE)=651.104 E(IMPR)=116.586 E(VDW )=645.846 E(ELEC)=-15472.529 | | E(HARM)=0.000 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=9.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8276.960 E(kin)=2662.279 temperature=190.234 | | Etotal =-10939.239 grad(E)=23.883 E(BOND)=1221.462 E(ANGL)=880.009 | | E(DIHE)=644.424 E(IMPR)=146.740 E(VDW )=567.284 E(ELEC)=-15234.419 | | E(HARM)=823.276 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=7.743 | | 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)=-8969.050 E(kin)=2507.306 temperature=179.160 | | Etotal =-11476.356 grad(E)=21.619 E(BOND)=1008.506 E(ANGL)=777.190 | | E(DIHE)=646.131 E(IMPR)=134.536 E(VDW )=660.198 E(ELEC)=-15379.074 | | E(HARM)=658.760 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=13.639 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=589.011 E(kin)=179.463 temperature=12.824 | | Etotal =489.688 grad(E)=1.819 E(BOND)=102.664 E(ANGL)=91.256 | | E(DIHE)=2.772 E(IMPR)=10.978 E(VDW )=61.364 E(ELEC)=112.841 | | E(HARM)=286.927 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=3.582 | | 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 458651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8355.146 E(kin)=2795.764 temperature=199.772 | | Etotal =-11150.910 grad(E)=23.923 E(BOND)=1102.502 E(ANGL)=915.024 | | E(DIHE)=641.580 E(IMPR)=134.630 E(VDW )=742.552 E(ELEC)=-15438.877 | | E(HARM)=733.273 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=14.049 | | 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)=-8290.271 E(kin)=2816.297 temperature=201.239 | | Etotal =-11106.568 grad(E)=23.051 E(BOND)=1101.780 E(ANGL)=855.034 | | E(DIHE)=639.069 E(IMPR)=141.048 E(VDW )=656.583 E(ELEC)=-15306.698 | | E(HARM)=786.651 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=15.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.169 E(kin)=92.961 temperature=6.643 | | Etotal =96.997 grad(E)=1.030 E(BOND)=73.632 E(ANGL)=47.983 | | E(DIHE)=1.697 E(IMPR)=3.409 E(VDW )=52.769 E(ELEC)=76.994 | | E(HARM)=23.103 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=3.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8629.661 E(kin)=2661.802 temperature=190.199 | | Etotal =-11291.462 grad(E)=22.335 E(BOND)=1055.143 E(ANGL)=816.112 | | E(DIHE)=642.600 E(IMPR)=137.792 E(VDW )=658.390 E(ELEC)=-15342.886 | | E(HARM)=722.706 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=14.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=537.633 E(kin)=210.460 temperature=15.038 | | Etotal =398.481 grad(E)=1.642 E(BOND)=100.776 E(ANGL)=82.643 | | E(DIHE)=4.213 E(IMPR)=8.756 E(VDW )=57.256 E(ELEC)=103.151 | | E(HARM)=213.353 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=3.473 | | 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 458209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8321.234 E(kin)=2804.859 temperature=200.422 | | Etotal =-11126.093 grad(E)=22.770 E(BOND)=1059.218 E(ANGL)=807.794 | | E(DIHE)=648.323 E(IMPR)=133.037 E(VDW )=635.811 E(ELEC)=-15207.265 | | E(HARM)=779.455 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=13.060 | | 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)=-8361.689 E(kin)=2792.558 temperature=199.543 | | Etotal =-11154.247 grad(E)=22.826 E(BOND)=1082.058 E(ANGL)=834.913 | | E(DIHE)=646.058 E(IMPR)=131.052 E(VDW )=692.618 E(ELEC)=-15308.018 | | E(HARM)=749.436 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=13.067 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.054 E(kin)=69.749 temperature=4.984 | | Etotal =72.364 grad(E)=0.685 E(BOND)=59.543 E(ANGL)=39.062 | | E(DIHE)=1.634 E(IMPR)=1.889 E(VDW )=27.852 E(ELEC)=49.092 | | E(HARM)=26.042 E(CDIH)=1.304 E(NCS )=0.000 E(NOE )=1.041 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8540.337 E(kin)=2705.387 temperature=193.314 | | Etotal =-11245.724 grad(E)=22.498 E(BOND)=1064.115 E(ANGL)=822.379 | | E(DIHE)=643.753 E(IMPR)=135.545 E(VDW )=669.800 E(ELEC)=-15331.264 | | E(HARM)=731.616 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=14.153 | | 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 150 steps ----------------------- | E(kin)+E(total)=457.001 E(kin)=186.949 temperature=13.358 | | Etotal =334.347 grad(E)=1.417 E(BOND)=90.074 E(ANGL)=71.697 | | E(DIHE)=3.922 E(IMPR)=7.899 E(VDW )=52.004 E(ELEC)=90.371 | | E(HARM)=175.303 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=2.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8346.164 E(kin)=2886.085 temperature=206.226 | | Etotal =-11232.249 grad(E)=21.860 E(BOND)=1051.427 E(ANGL)=787.871 | | E(DIHE)=659.267 E(IMPR)=125.167 E(VDW )=670.661 E(ELEC)=-15257.312 | | E(HARM)=711.611 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=13.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8322.724 E(kin)=2804.946 temperature=200.428 | | Etotal =-11127.670 grad(E)=22.878 E(BOND)=1081.209 E(ANGL)=824.182 | | E(DIHE)=654.184 E(IMPR)=131.247 E(VDW )=655.289 E(ELEC)=-15241.085 | | E(HARM)=749.248 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=13.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.105 E(kin)=54.477 temperature=3.893 | | Etotal =54.185 grad(E)=0.569 E(BOND)=57.915 E(ANGL)=27.036 | | E(DIHE)=3.936 E(IMPR)=2.227 E(VDW )=27.083 E(ELEC)=43.746 | | E(HARM)=15.830 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=1.335 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8485.933 E(kin)=2730.277 temperature=195.092 | | Etotal =-11216.210 grad(E)=22.593 E(BOND)=1068.389 E(ANGL)=822.830 | | E(DIHE)=646.361 E(IMPR)=134.471 E(VDW )=666.172 E(ELEC)=-15308.719 | | E(HARM)=736.024 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=13.941 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=406.868 E(kin)=169.743 temperature=12.129 | | Etotal =295.276 grad(E)=1.270 E(BOND)=83.536 E(ANGL)=63.551 | | E(DIHE)=5.984 E(IMPR)=7.176 E(VDW )=47.447 E(ELEC)=90.158 | | E(HARM)=152.215 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=2.706 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81724 -1.32954 -7.16640 velocity [A/ps] : -0.03469 0.00988 -0.03250 ang. mom. [amu A/ps] : -90164.27090-162636.05085-143358.18723 kin. ener. [Kcal/mol] : 0.66130 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: 4695 atoms have been selected out of 4695 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4695 atoms have been selected out of 4695 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1855 atoms have been selected out of 4695 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81724 -1.32954 -7.16640 velocity [A/ps] : -0.00767 -0.00751 -0.00848 ang. mom. [amu A/ps] : 56084.99424-124127.24381 66528.92850 kin. ener. [Kcal/mol] : 0.05248 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81724 -1.32954 -7.16640 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)=-7632.736 E(kin)=4311.123 temperature=308.052 | | Etotal =-11943.860 grad(E)=21.397 E(BOND)=1051.427 E(ANGL)=787.871 | | E(DIHE)=659.267 E(IMPR)=125.167 E(VDW )=670.661 E(ELEC)=-15257.312 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=13.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5423.313 E(kin)=4010.338 temperature=286.559 | | Etotal =-9433.652 grad(E)=29.533 E(BOND)=1700.430 E(ANGL)=1210.263 | | E(DIHE)=653.749 E(IMPR)=148.765 E(VDW )=530.033 E(ELEC)=-14878.928 | | E(HARM)=1178.669 E(CDIH)=6.730 E(NCS )=0.000 E(NOE )=16.637 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6333.759 E(kin)=3834.813 temperature=274.017 | | Etotal =-10168.573 grad(E)=27.396 E(BOND)=1453.614 E(ANGL)=1107.261 | | E(DIHE)=657.532 E(IMPR)=136.109 E(VDW )=662.058 E(ELEC)=-15109.956 | | E(HARM)=902.532 E(CDIH)=6.072 E(NCS )=0.000 E(NOE )=16.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=726.473 E(kin)=199.438 temperature=14.251 | | Etotal =628.947 grad(E)=1.726 E(BOND)=120.837 E(ANGL)=103.764 | | E(DIHE)=1.931 E(IMPR)=7.481 E(VDW )=83.533 E(ELEC)=159.136 | | E(HARM)=381.935 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=1.412 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 458284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5428.700 E(kin)=4263.990 temperature=304.684 | | Etotal =-9692.690 grad(E)=29.711 E(BOND)=1583.640 E(ANGL)=1254.620 | | E(DIHE)=644.219 E(IMPR)=149.926 E(VDW )=786.455 E(ELEC)=-15182.236 | | E(HARM)=1043.335 E(CDIH)=10.132 E(NCS )=0.000 E(NOE )=17.220 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5394.796 E(kin)=4206.908 temperature=300.605 | | Etotal =-9601.704 grad(E)=29.091 E(BOND)=1587.050 E(ANGL)=1221.200 | | E(DIHE)=649.318 E(IMPR)=150.450 E(VDW )=647.359 E(ELEC)=-14976.695 | | E(HARM)=1093.370 E(CDIH)=6.584 E(NCS )=0.000 E(NOE )=19.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.327 E(kin)=101.782 temperature=7.273 | | Etotal =101.658 grad(E)=0.913 E(BOND)=74.339 E(ANGL)=58.209 | | E(DIHE)=2.144 E(IMPR)=2.695 E(VDW )=80.010 E(ELEC)=96.689 | | E(HARM)=28.968 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=2.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5864.278 E(kin)=4020.861 temperature=287.311 | | Etotal =-9885.138 grad(E)=28.244 E(BOND)=1520.332 E(ANGL)=1164.231 | | E(DIHE)=653.425 E(IMPR)=143.279 E(VDW )=654.708 E(ELEC)=-15043.326 | | E(HARM)=997.951 E(CDIH)=6.328 E(NCS )=0.000 E(NOE )=17.933 | | 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 100 steps ----------------------- | E(kin)+E(total)=696.034 E(kin)=244.298 temperature=17.456 | | Etotal =532.249 grad(E)=1.620 E(BOND)=120.479 E(ANGL)=101.603 | | E(DIHE)=4.586 E(IMPR)=9.112 E(VDW )=82.120 E(ELEC)=147.567 | | E(HARM)=287.161 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=2.739 | | 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 458463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5474.376 E(kin)=4157.341 temperature=297.063 | | Etotal =-9631.717 grad(E)=29.150 E(BOND)=1554.533 E(ANGL)=1238.608 | | E(DIHE)=647.118 E(IMPR)=147.354 E(VDW )=599.329 E(ELEC)=-14953.379 | | E(HARM)=1110.325 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=18.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5498.243 E(kin)=4202.486 temperature=300.289 | | Etotal =-9700.729 grad(E)=28.870 E(BOND)=1567.734 E(ANGL)=1201.288 | | E(DIHE)=642.285 E(IMPR)=141.872 E(VDW )=693.859 E(ELEC)=-15035.230 | | E(HARM)=1062.368 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=18.463 | | 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)=18.750 E(kin)=88.487 temperature=6.323 | | Etotal =84.941 grad(E)=0.717 E(BOND)=71.959 E(ANGL)=47.372 | | E(DIHE)=4.810 E(IMPR)=4.957 E(VDW )=63.843 E(ELEC)=57.670 | | E(HARM)=24.437 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=2.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5742.266 E(kin)=4081.403 temperature=291.637 | | Etotal =-9823.669 grad(E)=28.453 E(BOND)=1536.132 E(ANGL)=1176.583 | | E(DIHE)=649.711 E(IMPR)=142.810 E(VDW )=667.759 E(ELEC)=-15040.627 | | E(HARM)=1019.424 E(CDIH)=6.430 E(NCS )=0.000 E(NOE )=18.109 | | 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 150 steps ----------------------- | E(kin)+E(total)=594.025 E(kin)=222.998 temperature=15.934 | | Etotal =445.894 grad(E)=1.417 E(BOND)=109.097 E(ANGL)=89.080 | | E(DIHE)=7.022 E(IMPR)=7.999 E(VDW )=78.709 E(ELEC)=125.062 | | E(HARM)=236.845 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=2.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5632.690 E(kin)=4299.324 temperature=307.209 | | Etotal =-9932.014 grad(E)=27.728 E(BOND)=1502.311 E(ANGL)=1134.220 | | E(DIHE)=656.025 E(IMPR)=140.922 E(VDW )=713.970 E(ELEC)=-15114.668 | | E(HARM)=1006.778 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=21.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5558.455 E(kin)=4227.572 temperature=302.082 | | Etotal =-9786.027 grad(E)=28.712 E(BOND)=1558.200 E(ANGL)=1202.171 | | E(DIHE)=655.991 E(IMPR)=145.554 E(VDW )=668.416 E(ELEC)=-15095.925 | | E(HARM)=1055.742 E(CDIH)=6.541 E(NCS )=0.000 E(NOE )=17.282 | | 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)=47.695 E(kin)=65.331 temperature=4.668 | | Etotal =76.035 grad(E)=0.589 E(BOND)=61.965 E(ANGL)=34.087 | | E(DIHE)=4.320 E(IMPR)=4.806 E(VDW )=58.003 E(ELEC)=80.168 | | E(HARM)=31.054 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=1.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5696.313 E(kin)=4117.945 temperature=294.248 | | Etotal =-9814.258 grad(E)=28.518 E(BOND)=1541.649 E(ANGL)=1182.980 | | E(DIHE)=651.281 E(IMPR)=143.496 E(VDW )=667.923 E(ELEC)=-15054.452 | | E(HARM)=1028.503 E(CDIH)=6.458 E(NCS )=0.000 E(NOE )=17.903 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=521.108 E(kin)=205.838 temperature=14.708 | | Etotal =388.365 grad(E)=1.267 E(BOND)=99.889 E(ANGL)=79.779 | | E(DIHE)=7.003 E(IMPR)=7.428 E(VDW )=74.077 E(ELEC)=117.943 | | E(HARM)=206.301 E(CDIH)=2.022 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81773 -1.32639 -7.16883 velocity [A/ps] : 0.00861 0.02359 -0.03226 ang. mom. [amu A/ps] : 291281.00867-131860.76250 -52199.34171 kin. ener. [Kcal/mol] : 0.46892 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: 4695 atoms have been selected out of 4695 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4695 atoms have been selected out of 4695 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1855 atoms have been selected out of 4695 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81773 -1.32639 -7.16883 velocity [A/ps] : 0.03342 0.01291 0.00570 ang. mom. [amu A/ps] : -37937.72507 -24364.72597 115697.59511 kin. ener. [Kcal/mol] : 0.36921 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81773 -1.32639 -7.16883 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)=-5475.832 E(kin)=5462.960 temperature=390.357 | | Etotal =-10938.792 grad(E)=27.269 E(BOND)=1502.311 E(ANGL)=1134.220 | | E(DIHE)=656.025 E(IMPR)=140.922 E(VDW )=713.970 E(ELEC)=-15114.668 | | E(HARM)=0.000 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=21.322 | | 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 458388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2559.982 E(kin)=5441.166 temperature=388.799 | | Etotal =-8001.148 grad(E)=34.457 E(BOND)=2205.925 E(ANGL)=1533.517 | | E(DIHE)=640.381 E(IMPR)=172.279 E(VDW )=502.864 E(ELEC)=-14581.303 | | E(HARM)=1491.947 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=28.269 | | 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)=-3779.498 E(kin)=5122.136 temperature=366.003 | | Etotal =-8901.634 grad(E)=32.303 E(BOND)=1900.374 E(ANGL)=1427.458 | | E(DIHE)=653.705 E(IMPR)=148.883 E(VDW )=649.998 E(ELEC)=-14854.520 | | E(HARM)=1145.251 E(CDIH)=7.968 E(NCS )=0.000 E(NOE )=19.249 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=961.148 E(kin)=225.795 temperature=16.134 | | Etotal =838.891 grad(E)=1.743 E(BOND)=150.875 E(ANGL)=112.299 | | E(DIHE)=6.754 E(IMPR)=10.435 E(VDW )=102.037 E(ELEC)=227.590 | | E(HARM)=505.565 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=2.448 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2686.844 E(kin)=5632.765 temperature=402.490 | | Etotal =-8319.610 grad(E)=34.324 E(BOND)=2023.465 E(ANGL)=1574.322 | | E(DIHE)=638.576 E(IMPR)=162.494 E(VDW )=812.307 E(ELEC)=-14890.165 | | E(HARM)=1329.851 E(CDIH)=8.732 E(NCS )=0.000 E(NOE )=20.809 | | 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)=-2591.526 E(kin)=5623.317 temperature=401.815 | | Etotal =-8214.844 grad(E)=34.147 E(BOND)=2086.110 E(ANGL)=1547.278 | | E(DIHE)=638.217 E(IMPR)=165.185 E(VDW )=637.326 E(ELEC)=-14679.641 | | E(HARM)=1359.469 E(CDIH)=8.121 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.433 E(kin)=64.933 temperature=4.640 | | Etotal =99.458 grad(E)=0.514 E(BOND)=85.538 E(ANGL)=52.110 | | E(DIHE)=2.048 E(IMPR)=5.137 E(VDW )=77.767 E(ELEC)=125.708 | | E(HARM)=41.230 E(CDIH)=3.088 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 100 steps ----------------------------- | E(kin)+E(total)=-3185.512 E(kin)=5372.727 temperature=383.909 | | Etotal =-8558.239 grad(E)=33.225 E(BOND)=1993.242 E(ANGL)=1487.368 | | E(DIHE)=645.961 E(IMPR)=157.034 E(VDW )=643.662 E(ELEC)=-14767.081 | | E(HARM)=1252.360 E(CDIH)=8.045 E(NCS )=0.000 E(NOE )=21.171 | | 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 100 steps ----------------------- | E(kin)+E(total)=903.993 E(kin)=300.658 temperature=21.484 | | Etotal =689.010 grad(E)=1.582 E(BOND)=153.832 E(ANGL)=106.077 | | E(DIHE)=9.213 E(IMPR)=11.579 E(VDW )=90.938 E(ELEC)=203.582 | | E(HARM)=374.326 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=4.764 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 458976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2616.055 E(kin)=5590.932 temperature=399.501 | | Etotal =-8206.986 grad(E)=33.901 E(BOND)=1988.567 E(ANGL)=1532.905 | | E(DIHE)=641.579 E(IMPR)=166.318 E(VDW )=633.822 E(ELEC)=-14579.073 | | E(HARM)=1374.573 E(CDIH)=7.605 E(NCS )=0.000 E(NOE )=26.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2691.502 E(kin)=5584.169 temperature=399.018 | | Etotal =-8275.671 grad(E)=33.961 E(BOND)=2053.190 E(ANGL)=1537.783 | | E(DIHE)=638.443 E(IMPR)=157.010 E(VDW )=742.051 E(ELEC)=-14788.510 | | E(HARM)=1350.823 E(CDIH)=8.429 E(NCS )=0.000 E(NOE )=25.111 | | 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)=26.041 E(kin)=59.206 temperature=4.231 | | Etotal =71.512 grad(E)=0.510 E(BOND)=56.803 E(ANGL)=46.234 | | E(DIHE)=3.736 E(IMPR)=5.982 E(VDW )=71.500 E(ELEC)=92.605 | | E(HARM)=18.934 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=2.218 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3020.842 E(kin)=5443.207 temperature=388.945 | | Etotal =-8464.050 grad(E)=33.470 E(BOND)=2013.224 E(ANGL)=1504.173 | | E(DIHE)=643.455 E(IMPR)=157.026 E(VDW )=676.458 E(ELEC)=-14774.224 | | E(HARM)=1285.181 E(CDIH)=8.173 E(NCS )=0.000 E(NOE )=22.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=774.119 E(kin)=267.146 temperature=19.089 | | Etotal =579.602 grad(E)=1.369 E(BOND)=132.855 E(ANGL)=93.696 | | E(DIHE)=8.591 E(IMPR)=10.065 E(VDW )=96.791 E(ELEC)=174.903 | | E(HARM)=309.334 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=4.497 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 458117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2696.352 E(kin)=5729.917 temperature=409.432 | | Etotal =-8426.269 grad(E)=33.194 E(BOND)=2068.386 E(ANGL)=1457.114 | | E(DIHE)=667.298 E(IMPR)=158.856 E(VDW )=696.597 E(ELEC)=-14775.175 | | E(HARM)=1273.778 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=21.503 | | 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)=-2667.850 E(kin)=5615.272 temperature=401.240 | | Etotal =-8283.122 grad(E)=33.908 E(BOND)=2053.393 E(ANGL)=1538.137 | | E(DIHE)=657.283 E(IMPR)=167.265 E(VDW )=654.434 E(ELEC)=-14722.674 | | E(HARM)=1339.060 E(CDIH)=9.134 E(NCS )=0.000 E(NOE )=20.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.863 E(kin)=51.320 temperature=3.667 | | Etotal =51.941 grad(E)=0.465 E(BOND)=73.036 E(ANGL)=45.068 | | E(DIHE)=7.458 E(IMPR)=3.915 E(VDW )=26.956 E(ELEC)=64.851 | | E(HARM)=22.863 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=6.472 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2932.594 E(kin)=5486.224 temperature=392.019 | | Etotal =-8418.818 grad(E)=33.580 E(BOND)=2023.267 E(ANGL)=1512.664 | | E(DIHE)=646.912 E(IMPR)=159.586 E(VDW )=670.952 E(ELEC)=-14761.336 | | E(HARM)=1298.650 E(CDIH)=8.413 E(NCS )=0.000 E(NOE )=22.075 | | 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 200 steps ----------------------- | E(kin)+E(total)=687.706 E(kin)=244.407 temperature=17.464 | | Etotal =508.690 grad(E)=1.223 E(BOND)=121.959 E(ANGL)=85.489 | | E(DIHE)=10.252 E(IMPR)=9.974 E(VDW )=85.434 E(ELEC)=156.502 | | E(HARM)=269.148 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=5.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81885 -1.32334 -7.15956 velocity [A/ps] : -0.04047 0.12437 0.02584 ang. mom. [amu A/ps] :-150284.16850 59853.04000 -67506.03370 kin. ener. [Kcal/mol] : 4.98605 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: 4695 atoms have been selected out of 4695 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4695 atoms have been selected out of 4695 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1855 atoms have been selected out of 4695 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81885 -1.32334 -7.15956 velocity [A/ps] : 0.00329 -0.00319 -0.00883 ang. mom. [amu A/ps] :-225963.85211-399743.27045 134981.48895 kin. ener. [Kcal/mol] : 0.02777 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81885 -1.32334 -7.15956 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)=-2581.613 E(kin)=7118.433 temperature=508.649 | | Etotal =-9700.046 grad(E)=32.702 E(BOND)=2068.386 E(ANGL)=1457.114 | | E(DIHE)=667.298 E(IMPR)=158.856 E(VDW )=696.597 E(ELEC)=-14775.175 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=21.503 | | 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 458716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=388.602 E(kin)=6837.703 temperature=488.589 | | Etotal =-6449.101 grad(E)=39.166 E(BOND)=2550.302 E(ANGL)=1920.500 | | E(DIHE)=659.342 E(IMPR)=190.337 E(VDW )=538.284 E(ELEC)=-14189.197 | | E(HARM)=1838.753 E(CDIH)=8.857 E(NCS )=0.000 E(NOE )=33.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-909.761 E(kin)=6507.427 temperature=464.989 | | Etotal =-7417.188 grad(E)=37.202 E(BOND)=2386.886 E(ANGL)=1793.012 | | E(DIHE)=667.648 E(IMPR)=169.062 E(VDW )=659.730 E(ELEC)=-14526.372 | | E(HARM)=1397.762 E(CDIH)=8.609 E(NCS )=0.000 E(NOE )=26.474 | | 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 50 steps ----------------------- | E(kin)+E(total)=1030.969 E(kin)=256.960 temperature=18.361 | | Etotal =939.193 grad(E)=1.616 E(BOND)=162.608 E(ANGL)=109.142 | | E(DIHE)=2.764 E(IMPR)=7.723 E(VDW )=92.356 E(ELEC)=177.566 | | E(HARM)=627.932 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=7.370 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=312.672 E(kin)=6973.212 temperature=498.272 | | Etotal =-6660.541 grad(E)=39.366 E(BOND)=2553.352 E(ANGL)=1966.614 | | E(DIHE)=639.687 E(IMPR)=197.920 E(VDW )=741.048 E(ELEC)=-14481.119 | | E(HARM)=1688.881 E(CDIH)=11.823 E(NCS )=0.000 E(NOE )=21.254 | | 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 50 steps ----------------------------- | E(kin)+E(total)=358.693 E(kin)=7014.728 temperature=501.238 | | Etotal =-6656.035 grad(E)=38.978 E(BOND)=2576.508 E(ANGL)=1934.808 | | E(DIHE)=648.110 E(IMPR)=182.169 E(VDW )=636.543 E(ELEC)=-14360.807 | | E(HARM)=1691.281 E(CDIH)=10.190 E(NCS )=0.000 E(NOE )=25.164 | | 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)=63.494 E(kin)=77.867 temperature=5.564 | | Etotal =96.899 grad(E)=0.512 E(BOND)=53.100 E(ANGL)=57.457 | | E(DIHE)=6.353 E(IMPR)=11.058 E(VDW )=76.520 E(ELEC)=96.146 | | E(HARM)=47.084 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=4.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-275.534 E(kin)=6761.077 temperature=483.114 | | Etotal =-7036.612 grad(E)=38.090 E(BOND)=2481.697 E(ANGL)=1863.910 | | E(DIHE)=657.879 E(IMPR)=175.616 E(VDW )=648.137 E(ELEC)=-14443.589 | | E(HARM)=1544.521 E(CDIH)=9.399 E(NCS )=0.000 E(NOE )=25.819 | | 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 100 steps ----------------------- | E(kin)+E(total)=967.320 E(kin)=316.835 temperature=22.639 | | Etotal =768.489 grad(E)=1.492 E(BOND)=153.687 E(ANGL)=112.397 | | E(DIHE)=10.929 E(IMPR)=11.572 E(VDW )=85.597 E(ELEC)=165.045 | | E(HARM)=468.824 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=6.120 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=210.565 E(kin)=6975.902 temperature=498.464 | | Etotal =-6765.337 grad(E)=38.927 E(BOND)=2596.949 E(ANGL)=1865.194 | | E(DIHE)=634.490 E(IMPR)=183.854 E(VDW )=678.123 E(ELEC)=-14424.592 | | E(HARM)=1666.250 E(CDIH)=12.839 E(NCS )=0.000 E(NOE )=21.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=234.781 E(kin)=7012.479 temperature=501.078 | | Etotal =-6777.699 grad(E)=38.781 E(BOND)=2564.990 E(ANGL)=1895.182 | | E(DIHE)=630.360 E(IMPR)=178.536 E(VDW )=702.064 E(ELEC)=-14434.910 | | E(HARM)=1653.504 E(CDIH)=10.969 E(NCS )=0.000 E(NOE )=21.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.477 E(kin)=61.113 temperature=4.367 | | Etotal =65.708 grad(E)=0.539 E(BOND)=42.287 E(ANGL)=58.259 | | E(DIHE)=5.018 E(IMPR)=10.465 E(VDW )=24.846 E(ELEC)=40.683 | | E(HARM)=18.719 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=3.025 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-105.429 E(kin)=6844.878 temperature=489.102 | | Etotal =-6950.307 grad(E)=38.320 E(BOND)=2509.461 E(ANGL)=1874.334 | | E(DIHE)=648.706 E(IMPR)=176.589 E(VDW )=666.112 E(ELEC)=-14440.696 | | E(HARM)=1580.849 E(CDIH)=9.923 E(NCS )=0.000 E(NOE )=24.414 | | 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 150 steps ----------------------- | E(kin)+E(total)=825.936 E(kin)=286.728 temperature=20.488 | | Etotal =640.354 grad(E)=1.299 E(BOND)=133.732 E(ANGL)=98.847 | | E(DIHE)=16.010 E(IMPR)=11.299 E(VDW )=75.740 E(ELEC)=136.851 | | E(HARM)=386.377 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=5.654 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=239.869 E(kin)=7202.810 temperature=514.678 | | Etotal =-6962.940 grad(E)=37.742 E(BOND)=2473.135 E(ANGL)=1864.155 | | E(DIHE)=652.775 E(IMPR)=176.882 E(VDW )=680.594 E(ELEC)=-14479.790 | | E(HARM)=1633.355 E(CDIH)=12.039 E(NCS )=0.000 E(NOE )=23.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=224.798 E(kin)=6997.512 temperature=500.008 | | Etotal =-6772.714 grad(E)=38.693 E(BOND)=2539.219 E(ANGL)=1913.934 | | E(DIHE)=646.944 E(IMPR)=173.499 E(VDW )=614.475 E(ELEC)=-14354.797 | | E(HARM)=1657.233 E(CDIH)=12.360 E(NCS )=0.000 E(NOE )=24.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.137 E(kin)=67.903 temperature=4.852 | | Etotal =69.672 grad(E)=0.551 E(BOND)=36.225 E(ANGL)=68.772 | | E(DIHE)=9.801 E(IMPR)=4.723 E(VDW )=40.956 E(ELEC)=63.644 | | E(HARM)=10.937 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=3.480 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22.872 E(kin)=6883.037 temperature=491.828 | | Etotal =-6905.909 grad(E)=38.413 E(BOND)=2516.901 E(ANGL)=1884.234 | | E(DIHE)=648.266 E(IMPR)=175.816 E(VDW )=653.203 E(ELEC)=-14419.221 | | E(HARM)=1599.945 E(CDIH)=10.532 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=729.497 E(kin)=259.192 temperature=18.521 | | Etotal =560.952 grad(E)=1.169 E(BOND)=117.929 E(ANGL)=93.832 | | E(DIHE)=14.725 E(IMPR)=10.155 E(VDW )=72.262 E(ELEC)=128.228 | | E(HARM)=336.287 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=5.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 velocity [A/ps] : -0.01761 0.04713 0.00094 ang. mom. [amu A/ps] : 113036.03599 -48980.60198-120070.70125 kin. ener. [Kcal/mol] : 0.71051 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: 4695 atoms have been selected out of 4695 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4695 atoms have been selected out of 4695 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4695 SELRPN: 0 atoms have been selected out of 4695 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 velocity [A/ps] : -0.05836 -0.00370 -0.03801 ang. mom. [amu A/ps] :-195102.82369 -43408.31654 33463.55773 kin. ener. [Kcal/mol] : 1.36466 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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 12415 exclusions, 4287 interactions(1-4) and 8128 GB exclusions NBONDS: found 459269 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)=-312.874 E(kin)=6977.872 temperature=498.605 | | Etotal =-7290.746 grad(E)=37.248 E(BOND)=2473.135 E(ANGL)=1864.155 | | E(DIHE)=1958.324 E(IMPR)=176.882 E(VDW )=680.594 E(ELEC)=-14479.790 | | E(HARM)=0.000 E(CDIH)=12.039 E(NCS )=0.000 E(NOE )=23.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-164.027 E(kin)=7095.051 temperature=506.978 | | Etotal =-7259.079 grad(E)=37.099 E(BOND)=2359.869 E(ANGL)=2018.688 | | E(DIHE)=1682.129 E(IMPR)=185.546 E(VDW )=471.635 E(ELEC)=-14016.021 | | E(HARM)=0.000 E(CDIH)=13.791 E(NCS )=0.000 E(NOE )=25.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-133.381 E(kin)=6981.167 temperature=498.840 | | Etotal =-7114.548 grad(E)=37.397 E(BOND)=2452.976 E(ANGL)=1985.670 | | E(DIHE)=1787.666 E(IMPR)=184.463 E(VDW )=658.028 E(ELEC)=-14227.074 | | E(HARM)=0.000 E(CDIH)=14.531 E(NCS )=0.000 E(NOE )=29.193 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.611 E(kin)=73.218 temperature=5.232 | | Etotal =92.691 grad(E)=0.328 E(BOND)=42.891 E(ANGL)=52.347 | | E(DIHE)=75.411 E(IMPR)=6.966 E(VDW )=107.163 E(ELEC)=166.398 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=3.639 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-534.131 E(kin)=6992.516 temperature=499.651 | | Etotal =-7526.646 grad(E)=37.478 E(BOND)=2363.777 E(ANGL)=2090.710 | | E(DIHE)=1585.036 E(IMPR)=201.248 E(VDW )=369.031 E(ELEC)=-14196.324 | | E(HARM)=0.000 E(CDIH)=15.909 E(NCS )=0.000 E(NOE )=43.967 | | 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)=-389.122 E(kin)=7043.259 temperature=503.277 | | Etotal =-7432.381 grad(E)=36.945 E(BOND)=2380.335 E(ANGL)=2044.721 | | E(DIHE)=1624.013 E(IMPR)=210.405 E(VDW )=392.959 E(ELEC)=-14131.183 | | E(HARM)=0.000 E(CDIH)=17.824 E(NCS )=0.000 E(NOE )=28.545 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.297 E(kin)=51.588 temperature=3.686 | | Etotal =115.574 grad(E)=0.464 E(BOND)=40.875 E(ANGL)=44.866 | | E(DIHE)=30.153 E(IMPR)=11.056 E(VDW )=34.583 E(ELEC)=52.595 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=5.001 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-261.251 E(kin)=7012.213 temperature=501.059 | | Etotal =-7273.464 grad(E)=37.171 E(BOND)=2416.655 E(ANGL)=2015.195 | | E(DIHE)=1705.840 E(IMPR)=197.434 E(VDW )=525.493 E(ELEC)=-14179.129 | | E(HARM)=0.000 E(CDIH)=16.178 E(NCS )=0.000 E(NOE )=28.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.334 E(kin)=70.533 temperature=5.040 | | Etotal =190.339 grad(E)=0.461 E(BOND)=55.447 E(ANGL)=56.994 | | E(DIHE)=99.968 E(IMPR)=15.926 E(VDW )=154.613 E(ELEC)=132.386 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=4.385 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-827.720 E(kin)=6957.852 temperature=497.174 | | Etotal =-7785.572 grad(E)=37.138 E(BOND)=2347.212 E(ANGL)=2065.117 | | E(DIHE)=1558.839 E(IMPR)=207.733 E(VDW )=439.424 E(ELEC)=-14457.135 | | E(HARM)=0.000 E(CDIH)=14.496 E(NCS )=0.000 E(NOE )=38.741 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-720.426 E(kin)=7033.236 temperature=502.561 | | Etotal =-7753.662 grad(E)=36.537 E(BOND)=2338.542 E(ANGL)=2043.245 | | E(DIHE)=1570.679 E(IMPR)=202.283 E(VDW )=435.722 E(ELEC)=-14400.104 | | E(HARM)=0.000 E(CDIH)=14.766 E(NCS )=0.000 E(NOE )=41.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.844 E(kin)=56.128 temperature=4.011 | | Etotal =93.210 grad(E)=0.585 E(BOND)=37.439 E(ANGL)=49.053 | | E(DIHE)=14.381 E(IMPR)=3.127 E(VDW )=26.080 E(ELEC)=86.882 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=4.538 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-414.309 E(kin)=7019.221 temperature=501.559 | | Etotal =-7433.530 grad(E)=36.960 E(BOND)=2390.618 E(ANGL)=2024.545 | | E(DIHE)=1660.786 E(IMPR)=199.050 E(VDW )=495.570 E(ELEC)=-14252.787 | | E(HARM)=0.000 E(CDIH)=15.707 E(NCS )=0.000 E(NOE )=32.981 | | 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 150 steps ----------------------- | E(kin)+E(total)=259.872 E(kin)=66.820 temperature=4.775 | | Etotal =279.805 grad(E)=0.587 E(BOND)=62.231 E(ANGL)=56.058 | | E(DIHE)=103.880 E(IMPR)=13.326 E(VDW )=133.994 E(ELEC)=158.276 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=7.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-981.612 E(kin)=7016.403 temperature=501.358 | | Etotal =-7998.015 grad(E)=36.176 E(BOND)=2322.505 E(ANGL)=2013.550 | | E(DIHE)=1546.364 E(IMPR)=206.866 E(VDW )=550.536 E(ELEC)=-14696.709 | | E(HARM)=0.000 E(CDIH)=11.608 E(NCS )=0.000 E(NOE )=47.265 | | 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)=-891.767 E(kin)=7016.483 temperature=501.364 | | Etotal =-7908.251 grad(E)=36.323 E(BOND)=2315.692 E(ANGL)=2070.386 | | E(DIHE)=1549.970 E(IMPR)=219.105 E(VDW )=497.248 E(ELEC)=-14618.743 | | E(HARM)=0.000 E(CDIH)=16.227 E(NCS )=0.000 E(NOE )=41.866 | | 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)=49.593 E(kin)=55.803 temperature=3.987 | | Etotal =80.286 grad(E)=0.507 E(BOND)=35.828 E(ANGL)=42.009 | | E(DIHE)=6.124 E(IMPR)=6.936 E(VDW )=38.386 E(ELEC)=81.864 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=7.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-533.674 E(kin)=7018.536 temperature=501.511 | | Etotal =-7552.210 grad(E)=36.801 E(BOND)=2371.886 E(ANGL)=2036.005 | | E(DIHE)=1633.082 E(IMPR)=204.064 E(VDW )=495.989 E(ELEC)=-14344.276 | | E(HARM)=0.000 E(CDIH)=15.837 E(NCS )=0.000 E(NOE )=35.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=306.608 E(kin)=64.254 temperature=4.591 | | Etotal =320.288 grad(E)=0.632 E(BOND)=65.407 E(ANGL)=56.498 | | E(DIHE)=102.006 E(IMPR)=14.853 E(VDW )=117.621 E(ELEC)=213.482 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=8.339 | | 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 476862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1113.759 E(kin)=7013.165 temperature=501.127 | | Etotal =-8126.924 grad(E)=36.079 E(BOND)=2372.057 E(ANGL)=1960.318 | | E(DIHE)=1532.073 E(IMPR)=234.269 E(VDW )=488.213 E(ELEC)=-14757.439 | | E(HARM)=0.000 E(CDIH)=12.232 E(NCS )=0.000 E(NOE )=31.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1046.018 E(kin)=7013.664 temperature=501.162 | | Etotal =-8059.682 grad(E)=36.085 E(BOND)=2295.119 E(ANGL)=2036.549 | | E(DIHE)=1541.802 E(IMPR)=225.040 E(VDW )=523.619 E(ELEC)=-14727.049 | | E(HARM)=0.000 E(CDIH)=13.037 E(NCS )=0.000 E(NOE )=32.201 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.347 E(kin)=38.741 temperature=2.768 | | Etotal =54.220 grad(E)=0.271 E(BOND)=33.686 E(ANGL)=38.215 | | E(DIHE)=10.685 E(IMPR)=9.921 E(VDW )=31.448 E(ELEC)=27.154 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=7.579 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-636.143 E(kin)=7017.562 temperature=501.441 | | Etotal =-7653.705 grad(E)=36.657 E(BOND)=2356.533 E(ANGL)=2036.114 | | E(DIHE)=1614.826 E(IMPR)=208.259 E(VDW )=501.515 E(ELEC)=-14420.831 | | E(HARM)=0.000 E(CDIH)=15.277 E(NCS )=0.000 E(NOE )=34.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=342.740 E(kin)=60.057 temperature=4.291 | | Etotal =351.937 grad(E)=0.645 E(BOND)=67.767 E(ANGL)=53.346 | | E(DIHE)=98.387 E(IMPR)=16.327 E(VDW )=106.713 E(ELEC)=245.050 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=8.280 | | 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 481707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1135.166 E(kin)=6977.643 temperature=498.588 | | Etotal =-8112.808 grad(E)=35.818 E(BOND)=2329.754 E(ANGL)=2062.993 | | E(DIHE)=1515.412 E(IMPR)=225.034 E(VDW )=414.596 E(ELEC)=-14712.325 | | E(HARM)=0.000 E(CDIH)=16.231 E(NCS )=0.000 E(NOE )=35.495 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1149.118 E(kin)=6998.438 temperature=500.074 | | Etotal =-8147.556 grad(E)=35.886 E(BOND)=2273.528 E(ANGL)=2062.433 | | E(DIHE)=1520.661 E(IMPR)=238.226 E(VDW )=401.498 E(ELEC)=-14691.098 | | E(HARM)=0.000 E(CDIH)=16.030 E(NCS )=0.000 E(NOE )=31.165 | | 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)=15.793 E(kin)=36.431 temperature=2.603 | | Etotal =38.705 grad(E)=0.291 E(BOND)=45.163 E(ANGL)=36.107 | | E(DIHE)=9.711 E(IMPR)=8.388 E(VDW )=46.814 E(ELEC)=46.124 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=5.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-721.639 E(kin)=7014.375 temperature=501.213 | | Etotal =-7736.013 grad(E)=36.529 E(BOND)=2342.699 E(ANGL)=2040.501 | | E(DIHE)=1599.132 E(IMPR)=213.254 E(VDW )=484.846 E(ELEC)=-14465.875 | | E(HARM)=0.000 E(CDIH)=15.403 E(NCS )=0.000 E(NOE )=34.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=366.717 E(kin)=57.251 temperature=4.091 | | Etotal =370.594 grad(E)=0.666 E(BOND)=71.581 E(ANGL)=51.817 | | E(DIHE)=96.509 E(IMPR)=18.937 E(VDW )=106.040 E(ELEC)=246.051 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=7.961 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 489742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1293.692 E(kin)=7046.266 temperature=503.492 | | Etotal =-8339.957 grad(E)=35.325 E(BOND)=2224.690 E(ANGL)=2074.460 | | E(DIHE)=1510.575 E(IMPR)=251.319 E(VDW )=531.333 E(ELEC)=-14967.643 | | E(HARM)=0.000 E(CDIH)=11.379 E(NCS )=0.000 E(NOE )=23.930 | | 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)=-1217.008 E(kin)=7017.777 temperature=501.456 | | Etotal =-8234.785 grad(E)=35.789 E(BOND)=2262.941 E(ANGL)=2061.345 | | E(DIHE)=1517.932 E(IMPR)=231.188 E(VDW )=454.057 E(ELEC)=-14813.368 | | E(HARM)=0.000 E(CDIH)=17.904 E(NCS )=0.000 E(NOE )=33.217 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.545 E(kin)=32.400 temperature=2.315 | | Etotal =64.613 grad(E)=0.149 E(BOND)=31.955 E(ANGL)=42.874 | | E(DIHE)=4.297 E(IMPR)=11.476 E(VDW )=39.916 E(ELEC)=76.925 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=5.705 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-792.406 E(kin)=7014.861 temperature=501.248 | | Etotal =-7807.266 grad(E)=36.423 E(BOND)=2331.305 E(ANGL)=2043.479 | | E(DIHE)=1587.532 E(IMPR)=215.816 E(VDW )=480.447 E(ELEC)=-14515.517 | | E(HARM)=0.000 E(CDIH)=15.760 E(NCS )=0.000 E(NOE )=33.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=381.892 E(kin)=54.414 temperature=3.888 | | Etotal =385.718 grad(E)=0.671 E(BOND)=72.915 E(ANGL)=51.158 | | E(DIHE)=93.773 E(IMPR)=19.120 E(VDW )=99.909 E(ELEC)=259.853 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=7.685 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 496173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1387.850 E(kin)=7098.063 temperature=507.193 | | Etotal =-8485.913 grad(E)=35.040 E(BOND)=2200.766 E(ANGL)=2010.951 | | E(DIHE)=1506.622 E(IMPR)=210.877 E(VDW )=473.007 E(ELEC)=-14941.067 | | E(HARM)=0.000 E(CDIH)=13.116 E(NCS )=0.000 E(NOE )=39.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1378.570 E(kin)=7009.239 temperature=500.846 | | Etotal =-8387.809 grad(E)=35.642 E(BOND)=2254.591 E(ANGL)=2032.146 | | E(DIHE)=1501.443 E(IMPR)=235.093 E(VDW )=484.843 E(ELEC)=-14943.482 | | E(HARM)=0.000 E(CDIH)=13.401 E(NCS )=0.000 E(NOE )=34.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.867 E(kin)=37.756 temperature=2.698 | | Etotal =42.113 grad(E)=0.260 E(BOND)=27.083 E(ANGL)=37.650 | | E(DIHE)=6.344 E(IMPR)=8.231 E(VDW )=40.224 E(ELEC)=35.648 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=5.897 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-865.676 E(kin)=7014.158 temperature=501.198 | | Etotal =-7879.834 grad(E)=36.325 E(BOND)=2321.715 E(ANGL)=2042.062 | | E(DIHE)=1576.771 E(IMPR)=218.225 E(VDW )=480.997 E(ELEC)=-14569.013 | | E(HARM)=0.000 E(CDIH)=15.465 E(NCS )=0.000 E(NOE )=33.943 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=406.646 E(kin)=52.653 temperature=3.762 | | Etotal =408.981 grad(E)=0.685 E(BOND)=73.399 E(ANGL)=49.812 | | E(DIHE)=92.249 E(IMPR)=19.209 E(VDW )=94.543 E(ELEC)=281.557 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=7.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1587.579 E(kin)=7009.160 temperature=500.841 | | Etotal =-8596.739 grad(E)=35.616 E(BOND)=2218.466 E(ANGL)=2062.917 | | E(DIHE)=1487.289 E(IMPR)=226.750 E(VDW )=530.475 E(ELEC)=-15161.056 | | E(HARM)=0.000 E(CDIH)=21.246 E(NCS )=0.000 E(NOE )=17.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1491.903 E(kin)=7022.323 temperature=501.781 | | Etotal =-8514.226 grad(E)=35.504 E(BOND)=2243.054 E(ANGL)=2023.584 | | E(DIHE)=1493.017 E(IMPR)=227.715 E(VDW )=498.787 E(ELEC)=-15055.560 | | E(HARM)=0.000 E(CDIH)=16.735 E(NCS )=0.000 E(NOE )=38.442 | | 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)=43.198 E(kin)=42.802 temperature=3.058 | | Etotal =56.368 grad(E)=0.238 E(BOND)=32.106 E(ANGL)=30.613 | | E(DIHE)=5.957 E(IMPR)=6.729 E(VDW )=31.922 E(ELEC)=72.459 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=11.560 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-935.257 E(kin)=7015.065 temperature=501.263 | | Etotal =-7950.322 grad(E)=36.234 E(BOND)=2312.975 E(ANGL)=2040.009 | | E(DIHE)=1567.465 E(IMPR)=219.280 E(VDW )=482.973 E(ELEC)=-14623.074 | | E(HARM)=0.000 E(CDIH)=15.606 E(NCS )=0.000 E(NOE )=34.443 | | 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 450 steps ----------------------- | E(kin)+E(total)=431.192 E(kin)=51.715 temperature=3.695 | | Etotal =434.490 grad(E)=0.700 E(BOND)=74.259 E(ANGL)=48.409 | | E(DIHE)=90.890 E(IMPR)=18.491 E(VDW )=89.943 E(ELEC)=307.295 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=8.164 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 510275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1717.294 E(kin)=6993.966 temperature=499.755 | | Etotal =-8711.260 grad(E)=35.112 E(BOND)=2171.657 E(ANGL)=1937.738 | | E(DIHE)=1502.445 E(IMPR)=226.663 E(VDW )=443.506 E(ELEC)=-15048.277 | | E(HARM)=0.000 E(CDIH)=12.377 E(NCS )=0.000 E(NOE )=42.630 | | 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)=-1662.677 E(kin)=7012.042 temperature=501.047 | | Etotal =-8674.719 grad(E)=35.304 E(BOND)=2223.397 E(ANGL)=1962.734 | | E(DIHE)=1482.393 E(IMPR)=229.259 E(VDW )=463.010 E(ELEC)=-15085.909 | | E(HARM)=0.000 E(CDIH)=17.663 E(NCS )=0.000 E(NOE )=32.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.855 E(kin)=33.102 temperature=2.365 | | Etotal =48.900 grad(E)=0.236 E(BOND)=36.656 E(ANGL)=48.608 | | E(DIHE)=10.087 E(IMPR)=6.636 E(VDW )=51.106 E(ELEC)=59.847 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=6.105 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1007.999 E(kin)=7014.763 temperature=501.241 | | Etotal =-8022.762 grad(E)=36.141 E(BOND)=2304.018 E(ANGL)=2032.281 | | E(DIHE)=1558.958 E(IMPR)=220.278 E(VDW )=480.977 E(ELEC)=-14669.357 | | E(HARM)=0.000 E(CDIH)=15.812 E(NCS )=0.000 E(NOE )=34.272 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=463.814 E(kin)=50.174 temperature=3.585 | | Etotal =466.230 grad(E)=0.724 E(BOND)=76.286 E(ANGL)=53.692 | | E(DIHE)=89.980 E(IMPR)=17.919 E(VDW )=87.051 E(ELEC)=323.457 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=7.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1662.097 E(kin)=6854.627 temperature=489.798 | | Etotal =-8516.724 grad(E)=36.391 E(BOND)=2297.942 E(ANGL)=2034.362 | | E(DIHE)=1472.092 E(IMPR)=232.491 E(VDW )=414.759 E(ELEC)=-15020.726 | | E(HARM)=0.000 E(CDIH)=19.971 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1673.273 E(kin)=6989.982 temperature=499.470 | | Etotal =-8663.255 grad(E)=35.346 E(BOND)=2219.857 E(ANGL)=1967.144 | | E(DIHE)=1501.113 E(IMPR)=217.602 E(VDW )=445.203 E(ELEC)=-15066.765 | | E(HARM)=0.000 E(CDIH)=18.107 E(NCS )=0.000 E(NOE )=34.485 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.974 E(kin)=48.454 temperature=3.462 | | Etotal =49.931 grad(E)=0.340 E(BOND)=37.573 E(ANGL)=36.667 | | E(DIHE)=13.772 E(IMPR)=9.336 E(VDW )=49.666 E(ELEC)=27.795 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=8.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1068.478 E(kin)=7012.510 temperature=501.080 | | Etotal =-8080.988 grad(E)=36.069 E(BOND)=2296.367 E(ANGL)=2026.360 | | E(DIHE)=1553.699 E(IMPR)=220.034 E(VDW )=477.725 E(ELEC)=-14705.485 | | E(HARM)=0.000 E(CDIH)=16.020 E(NCS )=0.000 E(NOE )=34.292 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=481.859 E(kin)=50.525 temperature=3.610 | | Etotal =481.393 grad(E)=0.735 E(BOND)=77.487 E(ANGL)=55.620 | | E(DIHE)=87.488 E(IMPR)=17.332 E(VDW )=84.964 E(ELEC)=328.992 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=8.073 | | 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 522982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1544.579 E(kin)=6927.882 temperature=495.033 | | Etotal =-8472.462 grad(E)=36.141 E(BOND)=2234.506 E(ANGL)=2080.607 | | E(DIHE)=1472.152 E(IMPR)=231.560 E(VDW )=419.779 E(ELEC)=-14955.350 | | E(HARM)=0.000 E(CDIH)=24.068 E(NCS )=0.000 E(NOE )=20.217 | | 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)=-1612.502 E(kin)=6983.431 temperature=499.002 | | Etotal =-8595.933 grad(E)=35.488 E(BOND)=2227.617 E(ANGL)=2011.396 | | E(DIHE)=1476.865 E(IMPR)=231.051 E(VDW )=355.373 E(ELEC)=-14943.213 | | E(HARM)=0.000 E(CDIH)=15.935 E(NCS )=0.000 E(NOE )=29.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.009 E(kin)=45.572 temperature=3.256 | | Etotal =66.998 grad(E)=0.394 E(BOND)=35.930 E(ANGL)=29.104 | | E(DIHE)=6.691 E(IMPR)=4.413 E(VDW )=37.000 E(ELEC)=48.571 | | E(HARM)=0.000 E(CDIH)=5.376 E(NCS )=0.000 E(NOE )=5.193 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1113.814 E(kin)=7010.087 temperature=500.907 | | Etotal =-8123.901 grad(E)=36.020 E(BOND)=2290.637 E(ANGL)=2025.113 | | E(DIHE)=1547.296 E(IMPR)=220.952 E(VDW )=467.529 E(ELEC)=-14725.296 | | E(HARM)=0.000 E(CDIH)=16.013 E(NCS )=0.000 E(NOE )=33.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=485.403 E(kin)=50.771 temperature=3.628 | | Etotal =482.761 grad(E)=0.730 E(BOND)=77.282 E(ANGL)=54.069 | | E(DIHE)=86.435 E(IMPR)=16.920 E(VDW )=88.741 E(ELEC)=322.071 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=8.006 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 530260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1543.897 E(kin)=7024.423 temperature=501.931 | | Etotal =-8568.321 grad(E)=35.492 E(BOND)=2201.927 E(ANGL)=2030.483 | | E(DIHE)=1483.490 E(IMPR)=235.179 E(VDW )=395.875 E(ELEC)=-14962.126 | | E(HARM)=0.000 E(CDIH)=10.200 E(NCS )=0.000 E(NOE )=36.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1555.422 E(kin)=6998.777 temperature=500.099 | | Etotal =-8554.199 grad(E)=35.625 E(BOND)=2236.523 E(ANGL)=2027.027 | | E(DIHE)=1482.045 E(IMPR)=231.986 E(VDW )=416.793 E(ELEC)=-14992.463 | | E(HARM)=0.000 E(CDIH)=15.263 E(NCS )=0.000 E(NOE )=28.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.145 E(kin)=41.545 temperature=2.969 | | Etotal =43.936 grad(E)=0.302 E(BOND)=36.007 E(ANGL)=29.362 | | E(DIHE)=9.117 E(IMPR)=4.804 E(VDW )=17.614 E(ELEC)=31.988 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=5.270 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1147.784 E(kin)=7009.217 temperature=500.845 | | Etotal =-8157.000 grad(E)=35.990 E(BOND)=2286.475 E(ANGL)=2025.260 | | E(DIHE)=1542.277 E(IMPR)=221.801 E(VDW )=463.626 E(ELEC)=-14745.847 | | E(HARM)=0.000 E(CDIH)=15.956 E(NCS )=0.000 E(NOE )=33.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=481.004 E(kin)=50.212 temperature=3.588 | | Etotal =477.939 grad(E)=0.715 E(BOND)=76.294 E(ANGL)=52.585 | | E(DIHE)=84.883 E(IMPR)=16.573 E(VDW )=86.463 E(ELEC)=317.644 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=7.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1553.933 E(kin)=7001.465 temperature=500.291 | | Etotal =-8555.398 grad(E)=35.615 E(BOND)=2208.132 E(ANGL)=1955.500 | | E(DIHE)=1507.356 E(IMPR)=213.544 E(VDW )=325.280 E(ELEC)=-14818.501 | | E(HARM)=0.000 E(CDIH)=10.242 E(NCS )=0.000 E(NOE )=43.049 | | 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)=-1505.813 E(kin)=6997.929 temperature=500.038 | | Etotal =-8503.742 grad(E)=35.734 E(BOND)=2240.837 E(ANGL)=2039.765 | | E(DIHE)=1496.631 E(IMPR)=236.517 E(VDW )=344.306 E(ELEC)=-14912.225 | | E(HARM)=0.000 E(CDIH)=16.888 E(NCS )=0.000 E(NOE )=33.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.685 E(kin)=43.006 temperature=3.073 | | Etotal =56.449 grad(E)=0.224 E(BOND)=40.452 E(ANGL)=51.471 | | E(DIHE)=9.574 E(IMPR)=13.353 E(VDW )=21.023 E(ELEC)=45.613 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=5.233 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1173.357 E(kin)=7008.411 temperature=500.787 | | Etotal =-8181.768 grad(E)=35.972 E(BOND)=2283.215 E(ANGL)=2026.296 | | E(DIHE)=1539.016 E(IMPR)=222.852 E(VDW )=455.103 E(ELEC)=-14757.731 | | E(HARM)=0.000 E(CDIH)=16.022 E(NCS )=0.000 E(NOE )=33.458 | | 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 700 steps ----------------------- | E(kin)+E(total)=472.715 E(kin)=49.817 temperature=3.560 | | Etotal =469.374 grad(E)=0.694 E(BOND)=75.233 E(ANGL)=52.639 | | E(DIHE)=82.675 E(IMPR)=16.797 E(VDW )=88.982 E(ELEC)=309.314 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=7.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1606.575 E(kin)=7001.158 temperature=500.269 | | Etotal =-8607.734 grad(E)=35.621 E(BOND)=2209.630 E(ANGL)=2005.986 | | E(DIHE)=1506.742 E(IMPR)=231.752 E(VDW )=358.836 E(ELEC)=-14970.370 | | E(HARM)=0.000 E(CDIH)=18.512 E(NCS )=0.000 E(NOE )=31.180 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1585.394 E(kin)=7004.934 temperature=500.539 | | Etotal =-8590.328 grad(E)=35.607 E(BOND)=2227.709 E(ANGL)=1964.888 | | E(DIHE)=1516.077 E(IMPR)=224.488 E(VDW )=347.449 E(ELEC)=-14924.644 | | E(HARM)=0.000 E(CDIH)=17.410 E(NCS )=0.000 E(NOE )=36.295 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.033 E(kin)=47.639 temperature=3.404 | | Etotal =65.735 grad(E)=0.354 E(BOND)=41.933 E(ANGL)=33.914 | | E(DIHE)=5.401 E(IMPR)=6.321 E(VDW )=23.743 E(ELEC)=59.176 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=5.941 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1200.826 E(kin)=7008.179 temperature=500.770 | | Etotal =-8209.005 grad(E)=35.947 E(BOND)=2279.515 E(ANGL)=2022.202 | | E(DIHE)=1537.487 E(IMPR)=222.961 E(VDW )=447.926 E(ELEC)=-14768.859 | | E(HARM)=0.000 E(CDIH)=16.115 E(NCS )=0.000 E(NOE )=33.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=468.273 E(kin)=49.682 temperature=3.550 | | Etotal =465.079 grad(E)=0.683 E(BOND)=74.777 E(ANGL)=53.828 | | E(DIHE)=80.089 E(IMPR)=16.315 E(VDW )=90.269 E(ELEC)=302.099 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=7.713 | | 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 544755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1720.903 E(kin)=7046.267 temperature=503.492 | | Etotal =-8767.170 grad(E)=34.595 E(BOND)=2151.448 E(ANGL)=1939.594 | | E(DIHE)=1499.318 E(IMPR)=225.409 E(VDW )=430.419 E(ELEC)=-15065.663 | | E(HARM)=0.000 E(CDIH)=16.623 E(NCS )=0.000 E(NOE )=35.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1688.127 E(kin)=7010.590 temperature=500.943 | | Etotal =-8698.717 grad(E)=35.333 E(BOND)=2211.733 E(ANGL)=1984.402 | | E(DIHE)=1499.243 E(IMPR)=215.649 E(VDW )=391.298 E(ELEC)=-15049.163 | | E(HARM)=0.000 E(CDIH)=15.259 E(NCS )=0.000 E(NOE )=32.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.662 E(kin)=48.530 temperature=3.468 | | Etotal =55.227 grad(E)=0.385 E(BOND)=37.039 E(ANGL)=33.297 | | E(DIHE)=7.756 E(IMPR)=13.165 E(VDW )=31.461 E(ELEC)=48.755 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=2.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1231.283 E(kin)=7008.330 temperature=500.781 | | Etotal =-8239.612 grad(E)=35.909 E(BOND)=2275.278 E(ANGL)=2019.840 | | E(DIHE)=1535.097 E(IMPR)=222.504 E(VDW )=444.387 E(ELEC)=-14786.378 | | E(HARM)=0.000 E(CDIH)=16.061 E(NCS )=0.000 E(NOE )=33.598 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=468.595 E(kin)=49.615 temperature=3.545 | | Etotal =465.857 grad(E)=0.685 E(BOND)=74.814 E(ANGL)=53.566 | | E(DIHE)=78.120 E(IMPR)=16.233 E(VDW )=88.820 E(ELEC)=300.520 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=7.489 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 548034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1765.973 E(kin)=7096.237 temperature=507.063 | | Etotal =-8862.210 grad(E)=34.836 E(BOND)=2224.738 E(ANGL)=1856.661 | | E(DIHE)=1484.466 E(IMPR)=219.964 E(VDW )=391.557 E(ELEC)=-15081.141 | | E(HARM)=0.000 E(CDIH)=16.180 E(NCS )=0.000 E(NOE )=25.364 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1686.859 E(kin)=7005.492 temperature=500.578 | | Etotal =-8692.352 grad(E)=35.337 E(BOND)=2217.916 E(ANGL)=1973.482 | | E(DIHE)=1508.389 E(IMPR)=228.615 E(VDW )=414.580 E(ELEC)=-15081.414 | | E(HARM)=0.000 E(CDIH)=15.883 E(NCS )=0.000 E(NOE )=30.198 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.251 E(kin)=52.243 temperature=3.733 | | Etotal =65.084 grad(E)=0.405 E(BOND)=33.401 E(ANGL)=39.895 | | E(DIHE)=10.835 E(IMPR)=6.236 E(VDW )=13.714 E(ELEC)=38.850 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=5.667 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1258.081 E(kin)=7008.163 temperature=500.769 | | Etotal =-8266.244 grad(E)=35.875 E(BOND)=2271.904 E(ANGL)=2017.113 | | E(DIHE)=1533.526 E(IMPR)=222.864 E(VDW )=442.634 E(ELEC)=-14803.733 | | E(HARM)=0.000 E(CDIH)=16.051 E(NCS )=0.000 E(NOE )=33.398 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=467.112 E(kin)=49.778 temperature=3.557 | | Etotal =464.600 grad(E)=0.685 E(BOND)=74.267 E(ANGL)=53.974 | | E(DIHE)=76.093 E(IMPR)=15.886 E(VDW )=86.517 E(ELEC)=299.846 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=7.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1946.517 E(kin)=7010.826 temperature=500.960 | | Etotal =-8957.343 grad(E)=34.457 E(BOND)=2189.713 E(ANGL)=1930.657 | | E(DIHE)=1478.064 E(IMPR)=224.076 E(VDW )=382.678 E(ELEC)=-15228.254 | | E(HARM)=0.000 E(CDIH)=24.373 E(NCS )=0.000 E(NOE )=41.349 | | 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)=-1865.202 E(kin)=7016.307 temperature=501.351 | | Etotal =-8881.509 grad(E)=35.160 E(BOND)=2198.786 E(ANGL)=1978.907 | | E(DIHE)=1486.050 E(IMPR)=218.793 E(VDW )=358.875 E(ELEC)=-15172.514 | | E(HARM)=0.000 E(CDIH)=14.218 E(NCS )=0.000 E(NOE )=35.375 | | 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)=45.430 E(kin)=48.608 temperature=3.473 | | Etotal =64.623 grad(E)=0.461 E(BOND)=41.208 E(ANGL)=46.614 | | E(DIHE)=7.646 E(IMPR)=6.738 E(VDW )=16.377 E(ELEC)=74.443 | | E(HARM)=0.000 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=9.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1291.810 E(kin)=7008.615 temperature=500.802 | | Etotal =-8300.425 grad(E)=35.836 E(BOND)=2267.842 E(ANGL)=2014.990 | | E(DIHE)=1530.888 E(IMPR)=222.638 E(VDW )=437.980 E(ELEC)=-14824.221 | | E(HARM)=0.000 E(CDIH)=15.949 E(NCS )=0.000 E(NOE )=33.508 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=474.896 E(kin)=49.748 temperature=3.555 | | Etotal =473.240 grad(E)=0.694 E(BOND)=74.726 E(ANGL)=54.301 | | E(DIHE)=74.766 E(IMPR)=15.548 E(VDW )=86.327 E(ELEC)=303.902 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=7.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1760.329 E(kin)=6939.910 temperature=495.892 | | Etotal =-8700.239 grad(E)=34.992 E(BOND)=2279.894 E(ANGL)=1981.640 | | E(DIHE)=1466.918 E(IMPR)=226.725 E(VDW )=319.323 E(ELEC)=-15025.592 | | E(HARM)=0.000 E(CDIH)=9.483 E(NCS )=0.000 E(NOE )=41.370 | | 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)=-1849.270 E(kin)=6973.834 temperature=498.316 | | Etotal =-8823.104 grad(E)=35.194 E(BOND)=2195.722 E(ANGL)=1989.460 | | E(DIHE)=1474.724 E(IMPR)=226.731 E(VDW )=352.126 E(ELEC)=-15108.268 | | E(HARM)=0.000 E(CDIH)=15.092 E(NCS )=0.000 E(NOE )=31.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.775 E(kin)=51.820 temperature=3.703 | | Etotal =76.509 grad(E)=0.366 E(BOND)=39.710 E(ANGL)=38.066 | | E(DIHE)=9.316 E(IMPR)=6.615 E(VDW )=22.804 E(ELEC)=75.143 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=5.289 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1321.150 E(kin)=7006.784 temperature=500.671 | | Etotal =-8327.935 grad(E)=35.802 E(BOND)=2264.046 E(ANGL)=2013.647 | | E(DIHE)=1527.932 E(IMPR)=222.853 E(VDW )=433.462 E(ELEC)=-14839.170 | | E(HARM)=0.000 E(CDIH)=15.904 E(NCS )=0.000 E(NOE )=33.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=478.856 E(kin)=50.461 temperature=3.606 | | Etotal =475.498 grad(E)=0.696 E(BOND)=75.050 E(ANGL)=53.872 | | E(DIHE)=73.876 E(IMPR)=15.236 E(VDW )=86.343 E(ELEC)=303.011 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=7.477 | | 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 552190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1803.504 E(kin)=7004.679 temperature=500.520 | | Etotal =-8808.183 grad(E)=35.218 E(BOND)=2223.164 E(ANGL)=1966.376 | | E(DIHE)=1464.444 E(IMPR)=206.078 E(VDW )=268.695 E(ELEC)=-14990.195 | | E(HARM)=0.000 E(CDIH)=19.604 E(NCS )=0.000 E(NOE )=33.651 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1733.210 E(kin)=7005.483 temperature=500.578 | | Etotal =-8738.692 grad(E)=35.354 E(BOND)=2209.189 E(ANGL)=1993.201 | | E(DIHE)=1472.484 E(IMPR)=220.316 E(VDW )=301.949 E(ELEC)=-14984.959 | | E(HARM)=0.000 E(CDIH)=16.056 E(NCS )=0.000 E(NOE )=33.071 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.098 E(kin)=59.414 temperature=4.245 | | Etotal =75.003 grad(E)=0.469 E(BOND)=46.858 E(ANGL)=34.337 | | E(DIHE)=5.207 E(IMPR)=12.023 E(VDW )=35.560 E(ELEC)=31.695 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=5.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1341.753 E(kin)=7006.719 temperature=500.666 | | Etotal =-8348.472 grad(E)=35.779 E(BOND)=2261.303 E(ANGL)=2012.624 | | E(DIHE)=1525.160 E(IMPR)=222.726 E(VDW )=426.886 E(ELEC)=-14846.460 | | E(HARM)=0.000 E(CDIH)=15.911 E(NCS )=0.000 E(NOE )=33.376 | | 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 1000 steps ----------------------- | E(kin)+E(total)=475.382 E(kin)=50.947 temperature=3.640 | | Etotal =472.323 grad(E)=0.693 E(BOND)=74.857 E(ANGL)=53.253 | | E(DIHE)=73.022 E(IMPR)=15.102 E(VDW )=89.258 E(ELEC)=297.128 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=7.378 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 553061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1816.549 E(kin)=6912.256 temperature=493.916 | | Etotal =-8728.805 grad(E)=35.450 E(BOND)=2272.504 E(ANGL)=2069.050 | | E(DIHE)=1479.344 E(IMPR)=221.100 E(VDW )=158.369 E(ELEC)=-14970.290 | | E(HARM)=0.000 E(CDIH)=13.151 E(NCS )=0.000 E(NOE )=27.967 | | 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)=-1796.153 E(kin)=6997.173 temperature=499.984 | | Etotal =-8793.327 grad(E)=35.228 E(BOND)=2211.195 E(ANGL)=2013.269 | | E(DIHE)=1482.924 E(IMPR)=219.527 E(VDW )=252.416 E(ELEC)=-15029.097 | | E(HARM)=0.000 E(CDIH)=15.850 E(NCS )=0.000 E(NOE )=40.590 | | 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)=28.112 E(kin)=40.692 temperature=2.908 | | Etotal =48.125 grad(E)=0.292 E(BOND)=33.765 E(ANGL)=41.979 | | E(DIHE)=11.515 E(IMPR)=5.864 E(VDW )=45.996 E(ELEC)=45.378 | | E(HARM)=0.000 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=4.978 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1363.391 E(kin)=7006.265 temperature=500.634 | | Etotal =-8369.656 grad(E)=35.753 E(BOND)=2258.917 E(ANGL)=2012.655 | | E(DIHE)=1523.149 E(IMPR)=222.574 E(VDW )=418.578 E(ELEC)=-14855.157 | | E(HARM)=0.000 E(CDIH)=15.909 E(NCS )=0.000 E(NOE )=33.720 | | 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 1050 steps ----------------------- | E(kin)+E(total)=473.950 E(kin)=50.546 temperature=3.612 | | Etotal =470.692 grad(E)=0.689 E(BOND)=74.195 E(ANGL)=52.771 | | E(DIHE)=71.871 E(IMPR)=14.809 E(VDW )=95.231 E(ELEC)=292.731 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=7.442 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 553528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1648.167 E(kin)=7094.477 temperature=506.937 | | Etotal =-8742.644 grad(E)=35.464 E(BOND)=2195.273 E(ANGL)=1997.769 | | E(DIHE)=1474.506 E(IMPR)=224.509 E(VDW )=146.482 E(ELEC)=-14820.274 | | E(HARM)=0.000 E(CDIH)=11.040 E(NCS )=0.000 E(NOE )=28.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1747.072 E(kin)=6981.261 temperature=498.847 | | Etotal =-8728.334 grad(E)=35.298 E(BOND)=2201.854 E(ANGL)=2021.683 | | E(DIHE)=1459.311 E(IMPR)=222.373 E(VDW )=141.532 E(ELEC)=-14819.575 | | E(HARM)=0.000 E(CDIH)=14.809 E(NCS )=0.000 E(NOE )=29.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.135 E(kin)=45.512 temperature=3.252 | | Etotal =74.110 grad(E)=0.363 E(BOND)=35.415 E(ANGL)=46.082 | | E(DIHE)=9.287 E(IMPR)=4.381 E(VDW )=26.135 E(ELEC)=33.655 | | E(HARM)=0.000 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=6.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1380.831 E(kin)=7005.128 temperature=500.552 | | Etotal =-8385.960 grad(E)=35.732 E(BOND)=2256.323 E(ANGL)=2013.065 | | E(DIHE)=1520.247 E(IMPR)=222.565 E(VDW )=405.985 E(ELEC)=-14853.539 | | E(HARM)=0.000 E(CDIH)=15.859 E(NCS )=0.000 E(NOE )=33.536 | | 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 1100 steps ----------------------- | E(kin)+E(total)=470.052 E(kin)=50.597 temperature=3.615 | | Etotal =466.168 grad(E)=0.684 E(BOND)=73.844 E(ANGL)=52.519 | | E(DIHE)=71.494 E(IMPR)=14.499 E(VDW )=109.627 E(ELEC)=286.187 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=7.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1800.870 E(kin)=6958.699 temperature=497.235 | | Etotal =-8759.569 grad(E)=35.450 E(BOND)=2175.840 E(ANGL)=2078.563 | | E(DIHE)=1432.775 E(IMPR)=240.012 E(VDW )=193.942 E(ELEC)=-14929.411 | | E(HARM)=0.000 E(CDIH)=9.941 E(NCS )=0.000 E(NOE )=38.769 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1794.259 E(kin)=7014.023 temperature=501.188 | | Etotal =-8808.282 grad(E)=35.195 E(BOND)=2194.842 E(ANGL)=2000.642 | | E(DIHE)=1461.145 E(IMPR)=221.063 E(VDW )=171.756 E(ELEC)=-14902.523 | | E(HARM)=0.000 E(CDIH)=12.187 E(NCS )=0.000 E(NOE )=32.606 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.315 E(kin)=51.813 temperature=3.702 | | Etotal =52.707 grad(E)=0.367 E(BOND)=40.891 E(ANGL)=36.526 | | E(DIHE)=9.447 E(IMPR)=9.342 E(VDW )=40.325 E(ELEC)=50.580 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=7.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1398.806 E(kin)=7005.515 temperature=500.580 | | Etotal =-8404.321 grad(E)=35.709 E(BOND)=2253.650 E(ANGL)=2012.525 | | E(DIHE)=1517.677 E(IMPR)=222.499 E(VDW )=395.801 E(ELEC)=-14855.669 | | E(HARM)=0.000 E(CDIH)=15.699 E(NCS )=0.000 E(NOE )=33.496 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=467.500 E(kin)=50.683 temperature=3.622 | | Etotal =464.114 grad(E)=0.683 E(BOND)=73.796 E(ANGL)=51.988 | | E(DIHE)=70.981 E(IMPR)=14.317 E(VDW )=117.677 E(ELEC)=280.273 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=7.486 | | 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 555538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1840.440 E(kin)=7060.011 temperature=504.474 | | Etotal =-8900.451 grad(E)=35.027 E(BOND)=2167.742 E(ANGL)=2010.652 | | E(DIHE)=1449.492 E(IMPR)=212.129 E(VDW )=248.683 E(ELEC)=-15039.611 | | E(HARM)=0.000 E(CDIH)=10.902 E(NCS )=0.000 E(NOE )=39.558 | | 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)=-1861.766 E(kin)=7004.315 temperature=500.494 | | Etotal =-8866.081 grad(E)=35.094 E(BOND)=2187.049 E(ANGL)=1998.062 | | E(DIHE)=1449.892 E(IMPR)=218.199 E(VDW )=286.581 E(ELEC)=-15055.845 | | E(HARM)=0.000 E(CDIH)=10.740 E(NCS )=0.000 E(NOE )=39.241 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.116 E(kin)=36.782 temperature=2.628 | | Etotal =37.621 grad(E)=0.156 E(BOND)=27.659 E(ANGL)=40.581 | | E(DIHE)=11.333 E(IMPR)=7.971 E(VDW )=35.302 E(ELEC)=38.147 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=3.964 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1418.096 E(kin)=7005.465 temperature=500.577 | | Etotal =-8423.561 grad(E)=35.683 E(BOND)=2250.875 E(ANGL)=2011.923 | | E(DIHE)=1514.853 E(IMPR)=222.320 E(VDW )=391.250 E(ELEC)=-14864.010 | | E(HARM)=0.000 E(CDIH)=15.492 E(NCS )=0.000 E(NOE )=33.735 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=466.951 E(kin)=50.181 temperature=3.586 | | Etotal =463.681 grad(E)=0.680 E(BOND)=73.674 E(ANGL)=51.644 | | E(DIHE)=70.832 E(IMPR)=14.135 E(VDW )=117.470 E(ELEC)=277.382 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=7.461 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1884.349 E(kin)=7005.731 temperature=500.596 | | Etotal =-8890.080 grad(E)=35.153 E(BOND)=2188.111 E(ANGL)=2039.029 | | E(DIHE)=1461.601 E(IMPR)=219.264 E(VDW )=328.460 E(ELEC)=-15173.579 | | E(HARM)=0.000 E(CDIH)=9.080 E(NCS )=0.000 E(NOE )=37.955 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1865.252 E(kin)=7002.079 temperature=500.335 | | Etotal =-8867.331 grad(E)=35.079 E(BOND)=2192.040 E(ANGL)=2002.437 | | E(DIHE)=1465.437 E(IMPR)=227.326 E(VDW )=310.508 E(ELEC)=-15112.790 | | E(HARM)=0.000 E(CDIH)=12.513 E(NCS )=0.000 E(NOE )=35.197 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.392 E(kin)=50.114 temperature=3.581 | | Etotal =50.894 grad(E)=0.349 E(BOND)=31.425 E(ANGL)=30.460 | | E(DIHE)=7.485 E(IMPR)=8.396 E(VDW )=54.555 E(ELEC)=68.980 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=6.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1435.983 E(kin)=7005.330 temperature=500.567 | | Etotal =-8441.312 grad(E)=35.659 E(BOND)=2248.522 E(ANGL)=2011.543 | | E(DIHE)=1512.876 E(IMPR)=222.521 E(VDW )=388.021 E(ELEC)=-14873.961 | | E(HARM)=0.000 E(CDIH)=15.373 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 1250 steps ----------------------- | E(kin)+E(total)=465.842 E(kin)=50.183 temperature=3.586 | | Etotal =462.673 grad(E)=0.681 E(BOND)=73.370 E(ANGL)=51.000 | | E(DIHE)=70.089 E(IMPR)=13.986 E(VDW )=116.690 E(ELEC)=276.460 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=7.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1859.598 E(kin)=7011.036 temperature=500.975 | | Etotal =-8870.634 grad(E)=34.964 E(BOND)=2190.349 E(ANGL)=1942.326 | | E(DIHE)=1460.338 E(IMPR)=221.939 E(VDW )=252.999 E(ELEC)=-14984.713 | | E(HARM)=0.000 E(CDIH)=11.081 E(NCS )=0.000 E(NOE )=35.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1900.776 E(kin)=6993.838 temperature=499.746 | | Etotal =-8894.614 grad(E)=35.007 E(BOND)=2182.557 E(ANGL)=1993.091 | | E(DIHE)=1461.737 E(IMPR)=223.637 E(VDW )=273.910 E(ELEC)=-15075.201 | | E(HARM)=0.000 E(CDIH)=10.556 E(NCS )=0.000 E(NOE )=35.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.376 E(kin)=35.490 temperature=2.536 | | Etotal =42.094 grad(E)=0.230 E(BOND)=46.308 E(ANGL)=29.630 | | E(DIHE)=5.650 E(IMPR)=8.443 E(VDW )=56.059 E(ELEC)=92.490 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=3.832 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1453.859 E(kin)=7004.888 temperature=500.535 | | Etotal =-8458.747 grad(E)=35.634 E(BOND)=2245.985 E(ANGL)=2010.833 | | E(DIHE)=1510.909 E(IMPR)=222.563 E(VDW )=383.632 E(ELEC)=-14881.701 | | E(HARM)=0.000 E(CDIH)=15.188 E(NCS )=0.000 E(NOE )=33.844 | | 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 1300 steps ----------------------- | E(kin)+E(total)=465.478 E(kin)=49.748 temperature=3.555 | | Etotal =462.061 grad(E)=0.680 E(BOND)=73.618 E(ANGL)=50.471 | | E(DIHE)=69.437 E(IMPR)=13.815 E(VDW )=117.027 E(ELEC)=274.439 | | E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=7.333 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1807.973 E(kin)=7054.043 temperature=504.048 | | Etotal =-8862.016 grad(E)=34.898 E(BOND)=2176.976 E(ANGL)=1953.955 | | E(DIHE)=1480.423 E(IMPR)=212.838 E(VDW )=287.943 E(ELEC)=-15010.243 | | E(HARM)=0.000 E(CDIH)=13.604 E(NCS )=0.000 E(NOE )=22.486 | | 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)=-1785.405 E(kin)=6992.508 temperature=499.651 | | Etotal =-8777.913 grad(E)=35.214 E(BOND)=2194.114 E(ANGL)=1973.580 | | E(DIHE)=1476.282 E(IMPR)=220.636 E(VDW )=275.887 E(ELEC)=-14963.471 | | E(HARM)=0.000 E(CDIH)=16.942 E(NCS )=0.000 E(NOE )=28.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.854 E(kin)=54.229 temperature=3.875 | | Etotal =65.315 grad(E)=0.384 E(BOND)=33.112 E(ANGL)=31.201 | | E(DIHE)=12.306 E(IMPR)=4.153 E(VDW )=12.984 E(ELEC)=28.397 | | E(HARM)=0.000 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=3.781 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1466.139 E(kin)=7004.429 temperature=500.503 | | Etotal =-8470.568 grad(E)=35.619 E(BOND)=2244.064 E(ANGL)=2009.454 | | E(DIHE)=1509.627 E(IMPR)=222.492 E(VDW )=379.641 E(ELEC)=-14884.730 | | E(HARM)=0.000 E(CDIH)=15.253 E(NCS )=0.000 E(NOE )=33.632 | | 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 1350 steps ----------------------- | E(kin)+E(total)=461.136 E(kin)=49.975 temperature=3.571 | | Etotal =457.585 grad(E)=0.677 E(BOND)=73.181 E(ANGL)=50.384 | | E(DIHE)=68.493 E(IMPR)=13.586 E(VDW )=116.655 E(ELEC)=269.807 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=7.313 | | 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 559045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1798.724 E(kin)=7061.149 temperature=504.555 | | Etotal =-8859.873 grad(E)=34.590 E(BOND)=2116.263 E(ANGL)=1967.744 | | E(DIHE)=1453.623 E(IMPR)=215.897 E(VDW )=255.909 E(ELEC)=-14914.767 | | E(HARM)=0.000 E(CDIH)=14.167 E(NCS )=0.000 E(NOE )=31.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1840.674 E(kin)=6995.193 temperature=499.843 | | Etotal =-8835.868 grad(E)=35.072 E(BOND)=2171.286 E(ANGL)=1984.463 | | E(DIHE)=1469.226 E(IMPR)=216.775 E(VDW )=213.138 E(ELEC)=-14934.762 | | E(HARM)=0.000 E(CDIH)=14.518 E(NCS )=0.000 E(NOE )=29.490 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.109 E(kin)=39.315 temperature=2.809 | | Etotal =50.287 grad(E)=0.237 E(BOND)=34.585 E(ANGL)=25.825 | | E(DIHE)=5.378 E(IMPR)=4.760 E(VDW )=31.207 E(ELEC)=31.760 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=4.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1479.515 E(kin)=7004.099 temperature=500.479 | | Etotal =-8483.614 grad(E)=35.599 E(BOND)=2241.464 E(ANGL)=2008.561 | | E(DIHE)=1508.184 E(IMPR)=222.288 E(VDW )=373.695 E(ELEC)=-14886.516 | | E(HARM)=0.000 E(CDIH)=15.227 E(NCS )=0.000 E(NOE )=33.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=458.172 E(kin)=49.664 temperature=3.549 | | Etotal =454.524 grad(E)=0.674 E(BOND)=73.412 E(ANGL)=49.932 | | E(DIHE)=67.683 E(IMPR)=13.413 E(VDW )=118.793 E(ELEC)=265.176 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=7.275 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1871.037 E(kin)=7081.224 temperature=505.990 | | Etotal =-8952.261 grad(E)=34.788 E(BOND)=2166.344 E(ANGL)=1910.575 | | E(DIHE)=1450.088 E(IMPR)=228.746 E(VDW )=233.042 E(ELEC)=-14992.915 | | E(HARM)=0.000 E(CDIH)=25.918 E(NCS )=0.000 E(NOE )=25.941 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1854.281 E(kin)=7008.108 temperature=500.765 | | Etotal =-8862.389 grad(E)=35.032 E(BOND)=2175.554 E(ANGL)=1972.375 | | E(DIHE)=1450.870 E(IMPR)=212.958 E(VDW )=223.790 E(ELEC)=-14947.424 | | E(HARM)=0.000 E(CDIH)=15.272 E(NCS )=0.000 E(NOE )=34.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.210 E(kin)=34.087 temperature=2.436 | | Etotal =39.591 grad(E)=0.174 E(BOND)=34.823 E(ANGL)=25.224 | | E(DIHE)=7.017 E(IMPR)=9.350 E(VDW )=39.884 E(ELEC)=50.790 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=3.641 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1492.438 E(kin)=7004.237 temperature=500.489 | | Etotal =-8496.675 grad(E)=35.580 E(BOND)=2239.192 E(ANGL)=2007.313 | | E(DIHE)=1506.208 E(IMPR)=221.966 E(VDW )=368.526 E(ELEC)=-14888.617 | | E(HARM)=0.000 E(CDIH)=15.228 E(NCS )=0.000 E(NOE )=33.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=455.402 E(kin)=49.214 temperature=3.517 | | Etotal =451.994 grad(E)=0.671 E(BOND)=73.416 E(ANGL)=49.727 | | E(DIHE)=67.336 E(IMPR)=13.402 E(VDW )=120.118 E(ELEC)=260.971 | | E(HARM)=0.000 E(CDIH)=4.725 E(NCS )=0.000 E(NOE )=7.182 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1777.461 E(kin)=6960.905 temperature=497.393 | | Etotal =-8738.366 grad(E)=35.359 E(BOND)=2239.355 E(ANGL)=1959.557 | | E(DIHE)=1459.328 E(IMPR)=220.040 E(VDW )=209.082 E(ELEC)=-14876.736 | | E(HARM)=0.000 E(CDIH)=16.332 E(NCS )=0.000 E(NOE )=34.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1831.241 E(kin)=6984.052 temperature=499.046 | | Etotal =-8815.293 grad(E)=35.100 E(BOND)=2177.726 E(ANGL)=1962.973 | | E(DIHE)=1450.006 E(IMPR)=224.225 E(VDW )=225.033 E(ELEC)=-14908.942 | | E(HARM)=0.000 E(CDIH)=16.152 E(NCS )=0.000 E(NOE )=37.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.555 E(kin)=36.245 temperature=2.590 | | Etotal =60.008 grad(E)=0.210 E(BOND)=36.764 E(ANGL)=26.158 | | E(DIHE)=9.656 E(IMPR)=5.979 E(VDW )=36.660 E(ELEC)=57.975 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=6.892 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1503.731 E(kin)=7003.565 temperature=500.441 | | Etotal =-8507.296 grad(E)=35.564 E(BOND)=2237.143 E(ANGL)=2005.835 | | E(DIHE)=1504.334 E(IMPR)=222.041 E(VDW )=363.742 E(ELEC)=-14889.294 | | E(HARM)=0.000 E(CDIH)=15.259 E(NCS )=0.000 E(NOE )=33.643 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=451.953 E(kin)=48.972 temperature=3.499 | | Etotal =448.196 grad(E)=0.666 E(BOND)=73.328 E(ANGL)=49.765 | | E(DIHE)=66.992 E(IMPR)=13.228 E(VDW )=121.060 E(ELEC)=256.829 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=7.208 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1819.564 E(kin)=7031.360 temperature=502.427 | | Etotal =-8850.924 grad(E)=34.994 E(BOND)=2169.689 E(ANGL)=2007.198 | | E(DIHE)=1449.514 E(IMPR)=214.550 E(VDW )=185.697 E(ELEC)=-14907.224 | | E(HARM)=0.000 E(CDIH)=11.094 E(NCS )=0.000 E(NOE )=18.558 | | 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)=-1767.391 E(kin)=7003.604 temperature=500.444 | | Etotal =-8770.995 grad(E)=35.085 E(BOND)=2188.614 E(ANGL)=1968.084 | | E(DIHE)=1474.972 E(IMPR)=222.807 E(VDW )=213.171 E(ELEC)=-14877.271 | | E(HARM)=0.000 E(CDIH)=11.072 E(NCS )=0.000 E(NOE )=27.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.072 E(kin)=42.445 temperature=3.033 | | Etotal =54.584 grad(E)=0.295 E(BOND)=44.872 E(ANGL)=21.900 | | E(DIHE)=15.775 E(IMPR)=5.137 E(VDW )=19.055 E(ELEC)=39.046 | | E(HARM)=0.000 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=6.060 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-1512.237 E(kin)=7003.566 temperature=500.441 | | Etotal =-8515.802 grad(E)=35.548 E(BOND)=2235.577 E(ANGL)=2004.618 | | E(DIHE)=1503.387 E(IMPR)=222.066 E(VDW )=358.885 E(ELEC)=-14888.906 | | E(HARM)=0.000 E(CDIH)=15.124 E(NCS )=0.000 E(NOE )=33.447 | | 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 1550 steps ----------------------- | E(kin)+E(total)=447.073 E(kin)=48.775 temperature=3.485 | | Etotal =443.471 grad(E)=0.663 E(BOND)=73.089 E(ANGL)=49.564 | | E(DIHE)=66.167 E(IMPR)=13.047 E(VDW )=122.075 E(ELEC)=252.759 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=7.254 | | 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 562146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1875.518 E(kin)=7025.075 temperature=501.978 | | Etotal =-8900.593 grad(E)=34.756 E(BOND)=2213.768 E(ANGL)=1930.904 | | E(DIHE)=1494.268 E(IMPR)=224.323 E(VDW )=269.065 E(ELEC)=-15083.403 | | E(HARM)=0.000 E(CDIH)=17.896 E(NCS )=0.000 E(NOE )=32.585 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1845.773 E(kin)=7003.882 temperature=500.463 | | Etotal =-8849.655 grad(E)=35.077 E(BOND)=2186.654 E(ANGL)=1983.444 | | E(DIHE)=1466.965 E(IMPR)=222.275 E(VDW )=298.504 E(ELEC)=-15057.978 | | E(HARM)=0.000 E(CDIH)=16.861 E(NCS )=0.000 E(NOE )=33.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.275 E(kin)=40.520 temperature=2.895 | | Etotal =46.449 grad(E)=0.184 E(BOND)=32.305 E(ANGL)=28.804 | | E(DIHE)=17.813 E(IMPR)=6.817 E(VDW )=44.102 E(ELEC)=60.087 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=5.585 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1522.660 E(kin)=7003.576 temperature=500.442 | | Etotal =-8526.235 grad(E)=35.533 E(BOND)=2234.048 E(ANGL)=2003.956 | | E(DIHE)=1502.249 E(IMPR)=222.073 E(VDW )=356.998 E(ELEC)=-14894.190 | | E(HARM)=0.000 E(CDIH)=15.178 E(NCS )=0.000 E(NOE )=33.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=443.870 E(kin)=48.538 temperature=3.468 | | Etotal =440.412 grad(E)=0.658 E(BOND)=72.665 E(ANGL)=49.186 | | E(DIHE)=65.508 E(IMPR)=12.898 E(VDW )=120.862 E(ELEC)=250.736 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=7.208 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1872.529 E(kin)=6997.760 temperature=500.026 | | Etotal =-8870.289 grad(E)=34.521 E(BOND)=2203.751 E(ANGL)=1993.172 | | E(DIHE)=1490.966 E(IMPR)=219.772 E(VDW )=227.464 E(ELEC)=-15049.690 | | E(HARM)=0.000 E(CDIH)=12.847 E(NCS )=0.000 E(NOE )=31.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1880.337 E(kin)=6995.841 temperature=499.889 | | Etotal =-8876.178 grad(E)=34.938 E(BOND)=2181.013 E(ANGL)=1969.306 | | E(DIHE)=1482.685 E(IMPR)=220.816 E(VDW )=266.809 E(ELEC)=-15041.685 | | E(HARM)=0.000 E(CDIH)=16.250 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 50 steps ----------------------- | E(kin)+E(total)=16.336 E(kin)=37.990 temperature=2.715 | | Etotal =39.164 grad(E)=0.235 E(BOND)=32.256 E(ANGL)=24.471 | | E(DIHE)=8.847 E(IMPR)=4.598 E(VDW )=21.968 E(ELEC)=26.058 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=2.997 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1533.498 E(kin)=7003.341 temperature=500.425 | | Etotal =-8536.840 grad(E)=35.515 E(BOND)=2232.441 E(ANGL)=2002.906 | | E(DIHE)=1501.656 E(IMPR)=222.035 E(VDW )=354.265 E(ELEC)=-14898.659 | | E(HARM)=0.000 E(CDIH)=15.211 E(NCS )=0.000 E(NOE )=33.306 | | 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 1650 steps ----------------------- | E(kin)+E(total)=441.382 E(kin)=48.270 temperature=3.449 | | Etotal =437.869 grad(E)=0.657 E(BOND)=72.349 E(ANGL)=48.984 | | E(DIHE)=64.613 E(IMPR)=12.728 E(VDW )=120.078 E(ELEC)=248.241 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=7.165 | | 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 561817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1933.085 E(kin)=7077.387 temperature=505.716 | | Etotal =-9010.472 grad(E)=34.386 E(BOND)=2220.159 E(ANGL)=1900.765 | | E(DIHE)=1442.989 E(IMPR)=216.078 E(VDW )=202.426 E(ELEC)=-15046.876 | | E(HARM)=0.000 E(CDIH)=20.960 E(NCS )=0.000 E(NOE )=33.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1872.338 E(kin)=7007.253 temperature=500.704 | | Etotal =-8879.592 grad(E)=34.914 E(BOND)=2181.582 E(ANGL)=1992.709 | | E(DIHE)=1460.961 E(IMPR)=209.404 E(VDW )=233.312 E(ELEC)=-15006.198 | | E(HARM)=0.000 E(CDIH)=16.000 E(NCS )=0.000 E(NOE )=32.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.054 E(kin)=46.952 temperature=3.355 | | Etotal =55.064 grad(E)=0.385 E(BOND)=42.855 E(ANGL)=40.192 | | E(DIHE)=16.128 E(IMPR)=4.517 E(VDW )=21.988 E(ELEC)=35.645 | | E(HARM)=0.000 E(CDIH)=3.779 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 1700 steps ----------------------------- | E(kin)+E(total)=-1543.464 E(kin)=7003.456 temperature=500.433 | | Etotal =-8546.921 grad(E)=35.498 E(BOND)=2230.945 E(ANGL)=2002.606 | | E(DIHE)=1500.459 E(IMPR)=221.663 E(VDW )=350.708 E(ELEC)=-14901.822 | | E(HARM)=0.000 E(CDIH)=15.234 E(NCS )=0.000 E(NOE )=33.286 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=438.604 E(kin)=48.237 temperature=3.447 | | Etotal =435.354 grad(E)=0.659 E(BOND)=72.168 E(ANGL)=48.778 | | E(DIHE)=64.086 E(IMPR)=12.743 E(VDW )=120.110 E(ELEC)=245.313 | | E(HARM)=0.000 E(CDIH)=4.703 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 561678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1818.355 E(kin)=6921.279 temperature=494.561 | | Etotal =-8739.634 grad(E)=35.288 E(BOND)=2245.723 E(ANGL)=1912.813 | | E(DIHE)=1457.570 E(IMPR)=216.223 E(VDW )=132.041 E(ELEC)=-14754.328 | | E(HARM)=0.000 E(CDIH)=13.125 E(NCS )=0.000 E(NOE )=37.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1892.949 E(kin)=6981.219 temperature=498.844 | | Etotal =-8874.169 grad(E)=34.912 E(BOND)=2178.322 E(ANGL)=1983.427 | | E(DIHE)=1444.927 E(IMPR)=216.011 E(VDW )=164.030 E(ELEC)=-14909.070 | | E(HARM)=0.000 E(CDIH)=17.559 E(NCS )=0.000 E(NOE )=30.627 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.933 E(kin)=34.531 temperature=2.467 | | Etotal =64.194 grad(E)=0.245 E(BOND)=37.090 E(ANGL)=31.522 | | E(DIHE)=4.247 E(IMPR)=5.834 E(VDW )=39.829 E(ELEC)=102.605 | | E(HARM)=0.000 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=3.258 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1553.449 E(kin)=7002.821 temperature=500.388 | | Etotal =-8556.271 grad(E)=35.481 E(BOND)=2229.442 E(ANGL)=2002.058 | | E(DIHE)=1498.872 E(IMPR)=221.502 E(VDW )=345.374 E(ELEC)=-14902.029 | | E(HARM)=0.000 E(CDIH)=15.300 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 1750 steps ----------------------- | E(kin)+E(total)=436.282 E(kin)=48.043 temperature=3.433 | | Etotal =432.676 grad(E)=0.658 E(BOND)=71.942 E(ANGL)=48.476 | | E(DIHE)=63.842 E(IMPR)=12.633 E(VDW )=122.584 E(ELEC)=242.407 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=7.055 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1783.389 E(kin)=7036.411 temperature=502.788 | | Etotal =-8819.800 grad(E)=35.420 E(BOND)=2245.493 E(ANGL)=1916.766 | | E(DIHE)=1487.135 E(IMPR)=206.245 E(VDW )=251.043 E(ELEC)=-14967.974 | | E(HARM)=0.000 E(CDIH)=8.743 E(NCS )=0.000 E(NOE )=32.750 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1758.451 E(kin)=6995.888 temperature=499.892 | | Etotal =-8754.339 grad(E)=35.080 E(BOND)=2195.430 E(ANGL)=1990.063 | | E(DIHE)=1493.992 E(IMPR)=215.064 E(VDW )=184.576 E(ELEC)=-14881.068 | | E(HARM)=0.000 E(CDIH)=15.657 E(NCS )=0.000 E(NOE )=31.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.931 E(kin)=47.757 temperature=3.412 | | Etotal =45.355 grad(E)=0.248 E(BOND)=33.885 E(ANGL)=34.801 | | E(DIHE)=18.982 E(IMPR)=4.629 E(VDW )=56.005 E(ELEC)=70.129 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=2.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1559.144 E(kin)=7002.628 temperature=500.374 | | Etotal =-8561.772 grad(E)=35.470 E(BOND)=2228.497 E(ANGL)=2001.725 | | E(DIHE)=1498.737 E(IMPR)=221.323 E(VDW )=340.908 E(ELEC)=-14901.447 | | E(HARM)=0.000 E(CDIH)=15.310 E(NCS )=0.000 E(NOE )=33.175 | | E(COUP)=0.000 E(CARB)=0.000 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)=431.508 E(kin)=48.048 temperature=3.433 | | Etotal =427.931 grad(E)=0.654 E(BOND)=71.379 E(ANGL)=48.189 | | E(DIHE)=63.033 E(IMPR)=12.525 E(VDW )=124.076 E(ELEC)=239.327 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=6.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1900.810 E(kin)=6925.189 temperature=494.840 | | Etotal =-8825.999 grad(E)=35.272 E(BOND)=2161.837 E(ANGL)=1960.774 | | E(DIHE)=1452.986 E(IMPR)=218.919 E(VDW )=272.599 E(ELEC)=-14949.906 | | E(HARM)=0.000 E(CDIH)=16.944 E(NCS )=0.000 E(NOE )=39.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1886.543 E(kin)=7008.773 temperature=500.813 | | Etotal =-8895.316 grad(E)=34.907 E(BOND)=2175.116 E(ANGL)=1954.043 | | E(DIHE)=1468.681 E(IMPR)=222.799 E(VDW )=229.027 E(ELEC)=-14991.387 | | E(HARM)=0.000 E(CDIH)=13.427 E(NCS )=0.000 E(NOE )=32.978 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.004 E(kin)=45.082 temperature=3.221 | | Etotal =46.492 grad(E)=0.297 E(BOND)=36.698 E(ANGL)=31.393 | | E(DIHE)=14.795 E(IMPR)=7.765 E(VDW )=28.508 E(ELEC)=38.044 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=6.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1567.993 E(kin)=7002.795 temperature=500.386 | | Etotal =-8570.787 grad(E)=35.455 E(BOND)=2227.054 E(ANGL)=2000.436 | | E(DIHE)=1497.925 E(IMPR)=221.363 E(VDW )=337.884 E(ELEC)=-14903.878 | | E(HARM)=0.000 E(CDIH)=15.259 E(NCS )=0.000 E(NOE )=33.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=428.979 E(kin)=47.981 temperature=3.428 | | Etotal =425.628 grad(E)=0.653 E(BOND)=71.194 E(ANGL)=48.434 | | E(DIHE)=62.414 E(IMPR)=12.423 E(VDW )=123.814 E(ELEC)=236.604 | | E(HARM)=0.000 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=6.950 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1769.200 E(kin)=6979.325 temperature=498.709 | | Etotal =-8748.525 grad(E)=35.583 E(BOND)=2184.330 E(ANGL)=2027.155 | | E(DIHE)=1485.482 E(IMPR)=228.441 E(VDW )=260.943 E(ELEC)=-14993.226 | | E(HARM)=0.000 E(CDIH)=23.092 E(NCS )=0.000 E(NOE )=35.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1823.276 E(kin)=6983.217 temperature=498.987 | | Etotal =-8806.493 grad(E)=35.054 E(BOND)=2181.504 E(ANGL)=1963.201 | | E(DIHE)=1473.831 E(IMPR)=224.470 E(VDW )=260.713 E(ELEC)=-14960.049 | | E(HARM)=0.000 E(CDIH)=16.778 E(NCS )=0.000 E(NOE )=33.060 | | 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)=36.080 E(kin)=49.554 temperature=3.541 | | Etotal =57.861 grad(E)=0.390 E(BOND)=39.709 E(ANGL)=32.905 | | E(DIHE)=12.401 E(IMPR)=2.992 E(VDW )=27.319 E(ELEC)=37.827 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=4.958 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-1574.711 E(kin)=7002.279 temperature=500.349 | | Etotal =-8576.990 grad(E)=35.444 E(BOND)=2225.856 E(ANGL)=1999.456 | | E(DIHE)=1497.290 E(IMPR)=221.444 E(VDW )=335.853 E(ELEC)=-14905.356 | | E(HARM)=0.000 E(CDIH)=15.299 E(NCS )=0.000 E(NOE )=33.167 | | 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 1900 steps ----------------------- | E(kin)+E(total)=425.305 E(kin)=48.125 temperature=3.439 | | Etotal =421.786 grad(E)=0.651 E(BOND)=70.921 E(ANGL)=48.458 | | E(DIHE)=61.741 E(IMPR)=12.278 E(VDW )=122.877 E(ELEC)=233.723 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=6.905 | | 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 565893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1831.843 E(kin)=6978.455 temperature=498.647 | | Etotal =-8810.298 grad(E)=35.088 E(BOND)=2188.442 E(ANGL)=2022.654 | | E(DIHE)=1479.488 E(IMPR)=210.778 E(VDW )=234.544 E(ELEC)=-14984.448 | | E(HARM)=0.000 E(CDIH)=17.793 E(NCS )=0.000 E(NOE )=20.451 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1858.093 E(kin)=7004.263 temperature=500.491 | | Etotal =-8862.355 grad(E)=35.053 E(BOND)=2187.349 E(ANGL)=1984.007 | | E(DIHE)=1473.548 E(IMPR)=217.533 E(VDW )=224.895 E(ELEC)=-14995.415 | | E(HARM)=0.000 E(CDIH)=13.978 E(NCS )=0.000 E(NOE )=31.750 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.206 E(kin)=37.791 temperature=2.700 | | Etotal =39.652 grad(E)=0.260 E(BOND)=34.264 E(ANGL)=26.397 | | E(DIHE)=4.235 E(IMPR)=7.134 E(VDW )=27.008 E(ELEC)=31.607 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=4.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1581.977 E(kin)=7002.330 temperature=500.353 | | Etotal =-8584.307 grad(E)=35.434 E(BOND)=2224.868 E(ANGL)=1999.060 | | E(DIHE)=1496.682 E(IMPR)=221.344 E(VDW )=333.008 E(ELEC)=-14907.665 | | E(HARM)=0.000 E(CDIH)=15.265 E(NCS )=0.000 E(NOE )=33.131 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=422.233 E(kin)=47.889 temperature=3.422 | | Etotal =418.828 grad(E)=0.646 E(BOND)=70.484 E(ANGL)=48.081 | | E(DIHE)=61.063 E(IMPR)=12.189 E(VDW )=122.629 E(ELEC)=231.202 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=6.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1903.931 E(kin)=6968.770 temperature=497.954 | | Etotal =-8872.701 grad(E)=35.100 E(BOND)=2208.165 E(ANGL)=1928.246 | | E(DIHE)=1454.165 E(IMPR)=224.136 E(VDW )=252.720 E(ELEC)=-14992.971 | | E(HARM)=0.000 E(CDIH)=21.487 E(NCS )=0.000 E(NOE )=31.350 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1870.541 E(kin)=7006.382 temperature=500.642 | | Etotal =-8876.923 grad(E)=35.043 E(BOND)=2185.652 E(ANGL)=1955.185 | | E(DIHE)=1474.246 E(IMPR)=218.777 E(VDW )=245.792 E(ELEC)=-15003.394 | | E(HARM)=0.000 E(CDIH)=16.050 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)=43.053 E(kin)=39.787 temperature=2.843 | | Etotal =55.918 grad(E)=0.295 E(BOND)=33.690 E(ANGL)=34.269 | | E(DIHE)=10.871 E(IMPR)=5.756 E(VDW )=21.366 E(ELEC)=31.159 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=5.420 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1589.191 E(kin)=7002.431 temperature=500.360 | | Etotal =-8591.622 grad(E)=35.424 E(BOND)=2223.888 E(ANGL)=1997.963 | | E(DIHE)=1496.121 E(IMPR)=221.280 E(VDW )=330.828 E(ELEC)=-14910.059 | | E(HARM)=0.000 E(CDIH)=15.285 E(NCS )=0.000 E(NOE )=33.072 | | 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 2000 steps ----------------------- | E(kin)+E(total)=419.404 E(kin)=47.707 temperature=3.409 | | Etotal =416.169 grad(E)=0.643 E(BOND)=70.069 E(ANGL)=48.273 | | E(DIHE)=60.421 E(IMPR)=12.077 E(VDW )=121.896 E(ELEC)=228.835 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=6.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4695 SELRPN: 0 atoms have been selected out of 4695 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 4695 SELRPN: 849 atoms have been selected out of 4695 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 4695 SELRPN: 849 atoms have been selected out of 4695 SELRPN: 849 atoms have been selected out of 4695 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 95 atoms have been selected out of 4695 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 velocity [A/ps] : 0.01319 -0.03279 0.04882 ang. mom. [amu A/ps] : 55225.11955 47196.25879 1542.50369 kin. ener. [Kcal/mol] : 1.01889 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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 12415 exclusions, 4287 interactions(1-4) and 8128 GB exclusions NBONDS: found 566692 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)=-773.452 E(kin)=7025.954 temperature=502.041 | | Etotal =-7799.406 grad(E)=34.582 E(BOND)=2164.181 E(ANGL)=1986.427 | | E(DIHE)=2423.609 E(IMPR)=313.790 E(VDW )=252.720 E(ELEC)=-14992.971 | | E(HARM)=0.000 E(CDIH)=21.487 E(NCS )=0.000 E(NOE )=31.350 | | 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 566440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-877.327 E(kin)=6921.800 temperature=494.598 | | Etotal =-7799.127 grad(E)=35.849 E(BOND)=2273.413 E(ANGL)=2023.632 | | E(DIHE)=2298.677 E(IMPR)=265.549 E(VDW )=309.489 E(ELEC)=-15016.950 | | E(HARM)=0.000 E(CDIH)=9.595 E(NCS )=0.000 E(NOE )=37.468 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-832.473 E(kin)=7010.869 temperature=500.963 | | Etotal =-7843.342 grad(E)=35.781 E(BOND)=2259.010 E(ANGL)=2018.457 | | E(DIHE)=2345.107 E(IMPR)=280.981 E(VDW )=281.853 E(ELEC)=-15080.911 | | E(HARM)=0.000 E(CDIH)=14.028 E(NCS )=0.000 E(NOE )=38.132 | | 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 50 steps ----------------------- | E(kin)+E(total)=61.313 E(kin)=74.710 temperature=5.338 | | Etotal =92.104 grad(E)=0.591 E(BOND)=52.300 E(ANGL)=51.376 | | E(DIHE)=36.083 E(IMPR)=10.835 E(VDW )=17.682 E(ELEC)=44.143 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=6.036 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-836.640 E(kin)=7081.340 temperature=505.998 | | Etotal =-7917.980 grad(E)=35.713 E(BOND)=2141.099 E(ANGL)=1991.035 | | E(DIHE)=2313.641 E(IMPR)=246.990 E(VDW )=164.776 E(ELEC)=-14827.897 | | E(HARM)=0.000 E(CDIH)=21.297 E(NCS )=0.000 E(NOE )=31.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-831.448 E(kin)=6996.584 temperature=499.942 | | Etotal =-7828.032 grad(E)=35.741 E(BOND)=2251.844 E(ANGL)=2002.830 | | E(DIHE)=2315.575 E(IMPR)=256.720 E(VDW )=238.392 E(ELEC)=-14940.189 | | E(HARM)=0.000 E(CDIH)=14.839 E(NCS )=0.000 E(NOE )=31.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.748 E(kin)=47.156 temperature=3.370 | | Etotal =46.151 grad(E)=0.304 E(BOND)=36.960 E(ANGL)=52.919 | | E(DIHE)=8.789 E(IMPR)=6.429 E(VDW )=55.760 E(ELEC)=86.120 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=6.819 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-831.960 E(kin)=7003.727 temperature=500.452 | | Etotal =-7835.687 grad(E)=35.761 E(BOND)=2255.427 E(ANGL)=2010.643 | | E(DIHE)=2330.341 E(IMPR)=268.851 E(VDW )=260.123 E(ELEC)=-15010.550 | | E(HARM)=0.000 E(CDIH)=14.434 E(NCS )=0.000 E(NOE )=35.044 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=44.285 E(kin)=62.878 temperature=4.493 | | Etotal =73.247 grad(E)=0.470 E(BOND)=45.426 E(ANGL)=52.735 | | E(DIHE)=30.127 E(IMPR)=15.050 E(VDW )=46.724 E(ELEC)=98.149 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=7.141 | | 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 563511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-811.321 E(kin)=6963.581 temperature=497.584 | | Etotal =-7774.902 grad(E)=36.072 E(BOND)=2249.190 E(ANGL)=1971.889 | | E(DIHE)=2305.815 E(IMPR)=267.726 E(VDW )=202.392 E(ELEC)=-14821.875 | | E(HARM)=0.000 E(CDIH)=16.047 E(NCS )=0.000 E(NOE )=33.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-859.239 E(kin)=6992.926 temperature=499.681 | | Etotal =-7852.165 grad(E)=35.651 E(BOND)=2231.473 E(ANGL)=1989.585 | | E(DIHE)=2301.251 E(IMPR)=255.517 E(VDW )=204.512 E(ELEC)=-14881.474 | | E(HARM)=0.000 E(CDIH)=18.099 E(NCS )=0.000 E(NOE )=28.873 | | 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)=24.380 E(kin)=60.382 temperature=4.315 | | Etotal =64.933 grad(E)=0.369 E(BOND)=58.837 E(ANGL)=38.831 | | E(DIHE)=10.574 E(IMPR)=6.446 E(VDW )=19.027 E(ELEC)=32.805 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=4.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-841.053 E(kin)=7000.126 temperature=500.195 | | Etotal =-7841.180 grad(E)=35.724 E(BOND)=2247.442 E(ANGL)=2003.624 | | E(DIHE)=2320.644 E(IMPR)=264.406 E(VDW )=241.586 E(ELEC)=-14967.525 | | E(HARM)=0.000 E(CDIH)=15.656 E(NCS )=0.000 E(NOE )=32.987 | | 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)=40.877 E(kin)=62.266 temperature=4.449 | | Etotal =71.011 grad(E)=0.442 E(BOND)=51.547 E(ANGL)=49.550 | | E(DIHE)=28.817 E(IMPR)=14.296 E(VDW )=47.574 E(ELEC)=102.388 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=7.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-905.584 E(kin)=7008.663 temperature=500.805 | | Etotal =-7914.247 grad(E)=35.427 E(BOND)=2139.747 E(ANGL)=1999.291 | | E(DIHE)=2290.250 E(IMPR)=253.109 E(VDW )=189.888 E(ELEC)=-14837.169 | | E(HARM)=0.000 E(CDIH)=21.849 E(NCS )=0.000 E(NOE )=28.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-838.167 E(kin)=7008.639 temperature=500.803 | | Etotal =-7846.805 grad(E)=35.621 E(BOND)=2232.234 E(ANGL)=1993.529 | | E(DIHE)=2299.681 E(IMPR)=267.845 E(VDW )=150.729 E(ELEC)=-14841.787 | | E(HARM)=0.000 E(CDIH)=14.977 E(NCS )=0.000 E(NOE )=35.987 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.010 E(kin)=49.616 temperature=3.545 | | Etotal =56.889 grad(E)=0.174 E(BOND)=50.493 E(ANGL)=39.589 | | E(DIHE)=9.998 E(IMPR)=11.891 E(VDW )=29.511 E(ELEC)=33.675 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=9.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-840.332 E(kin)=7002.254 temperature=500.347 | | Etotal =-7842.586 grad(E)=35.698 E(BOND)=2243.640 E(ANGL)=2001.100 | | E(DIHE)=2315.403 E(IMPR)=265.266 E(VDW )=218.872 E(ELEC)=-14936.090 | | E(HARM)=0.000 E(CDIH)=15.486 E(NCS )=0.000 E(NOE )=33.737 | | 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 200 steps ----------------------- | E(kin)+E(total)=38.277 E(kin)=59.471 temperature=4.249 | | Etotal =67.801 grad(E)=0.395 E(BOND)=51.707 E(ANGL)=47.458 | | E(DIHE)=27.022 E(IMPR)=13.815 E(VDW )=58.848 E(ELEC)=105.405 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=7.902 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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 4695 SELRPN: 849 atoms have been selected out of 4695 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 4695 SELRPN: 849 atoms have been selected out of 4695 SELRPN: 849 atoms have been selected out of 4695 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 95 atoms have been selected out of 4695 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 velocity [A/ps] : -0.02728 0.04887 -0.00746 ang. mom. [amu A/ps] :-177862.39590 32006.57761-106321.77506 kin. ener. [Kcal/mol] : 0.89444 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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)=-1149.993 E(kin)=6649.954 temperature=475.173 | | Etotal =-7799.947 grad(E)=34.884 E(BOND)=2095.821 E(ANGL)=2056.273 | | E(DIHE)=2290.250 E(IMPR)=354.352 E(VDW )=189.888 E(ELEC)=-14837.169 | | E(HARM)=0.000 E(CDIH)=21.849 E(NCS )=0.000 E(NOE )=28.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1406.592 E(kin)=6676.430 temperature=477.065 | | Etotal =-8083.022 grad(E)=34.550 E(BOND)=2074.004 E(ANGL)=1955.630 | | E(DIHE)=2294.950 E(IMPR)=319.530 E(VDW )=163.210 E(ELEC)=-14940.391 | | E(HARM)=0.000 E(CDIH)=13.721 E(NCS )=0.000 E(NOE )=36.325 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1272.114 E(kin)=6680.108 temperature=477.328 | | Etotal =-7952.222 grad(E)=34.959 E(BOND)=2145.156 E(ANGL)=1962.703 | | E(DIHE)=2290.173 E(IMPR)=314.238 E(VDW )=168.964 E(ELEC)=-14886.367 | | E(HARM)=0.000 E(CDIH)=12.729 E(NCS )=0.000 E(NOE )=40.182 | | 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)=78.918 E(kin)=46.035 temperature=3.289 | | Etotal =89.357 grad(E)=0.250 E(BOND)=37.450 E(ANGL)=44.940 | | E(DIHE)=9.180 E(IMPR)=15.197 E(VDW )=16.737 E(ELEC)=32.740 | | E(HARM)=0.000 E(CDIH)=3.975 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 560846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1657.690 E(kin)=6705.843 temperature=479.167 | | Etotal =-8363.533 grad(E)=34.303 E(BOND)=2071.546 E(ANGL)=1855.093 | | E(DIHE)=2286.243 E(IMPR)=298.029 E(VDW )=234.715 E(ELEC)=-15157.211 | | E(HARM)=0.000 E(CDIH)=18.656 E(NCS )=0.000 E(NOE )=29.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1500.367 E(kin)=6679.390 temperature=477.277 | | Etotal =-8179.758 grad(E)=34.656 E(BOND)=2122.360 E(ANGL)=1901.145 | | E(DIHE)=2289.985 E(IMPR)=294.525 E(VDW )=214.867 E(ELEC)=-15050.855 | | E(HARM)=0.000 E(CDIH)=16.091 E(NCS )=0.000 E(NOE )=32.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.123 E(kin)=44.004 temperature=3.144 | | Etotal =101.828 grad(E)=0.226 E(BOND)=33.425 E(ANGL)=29.349 | | E(DIHE)=6.428 E(IMPR)=8.704 E(VDW )=23.741 E(ELEC)=71.320 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=8.028 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1386.241 E(kin)=6679.749 temperature=477.302 | | Etotal =-8065.990 grad(E)=34.808 E(BOND)=2133.758 E(ANGL)=1931.924 | | E(DIHE)=2290.079 E(IMPR)=304.381 E(VDW )=191.916 E(ELEC)=-14968.611 | | E(HARM)=0.000 E(CDIH)=14.410 E(NCS )=0.000 E(NOE )=36.153 | | 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 100 steps ----------------------- | E(kin)+E(total)=139.389 E(kin)=45.033 temperature=3.218 | | Etotal =148.728 grad(E)=0.282 E(BOND)=37.280 E(ANGL)=48.866 | | E(DIHE)=7.925 E(IMPR)=15.827 E(VDW )=30.800 E(ELEC)=99.214 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=8.295 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1644.378 E(kin)=6665.004 temperature=476.249 | | Etotal =-8309.382 grad(E)=34.275 E(BOND)=2130.031 E(ANGL)=1844.756 | | E(DIHE)=2282.399 E(IMPR)=311.487 E(VDW )=202.751 E(ELEC)=-15128.841 | | E(HARM)=0.000 E(CDIH)=11.858 E(NCS )=0.000 E(NOE )=36.178 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1656.660 E(kin)=6644.731 temperature=474.800 | | Etotal =-8301.390 grad(E)=34.444 E(BOND)=2103.878 E(ANGL)=1851.942 | | E(DIHE)=2280.231 E(IMPR)=278.376 E(VDW )=285.679 E(ELEC)=-15151.916 | | E(HARM)=0.000 E(CDIH)=12.671 E(NCS )=0.000 E(NOE )=37.750 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.537 E(kin)=44.938 temperature=3.211 | | Etotal =48.914 grad(E)=0.230 E(BOND)=36.423 E(ANGL)=35.946 | | E(DIHE)=5.837 E(IMPR)=12.652 E(VDW )=38.955 E(ELEC)=33.154 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=8.205 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1476.380 E(kin)=6668.076 temperature=476.468 | | Etotal =-8144.457 grad(E)=34.687 E(BOND)=2123.798 E(ANGL)=1905.264 | | E(DIHE)=2286.796 E(IMPR)=295.713 E(VDW )=223.170 E(ELEC)=-15029.713 | | E(HARM)=0.000 E(CDIH)=13.830 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.627 E(kin)=47.933 temperature=3.425 | | Etotal =166.908 grad(E)=0.316 E(BOND)=39.587 E(ANGL)=58.687 | | E(DIHE)=8.648 E(IMPR)=19.252 E(VDW )=55.606 E(ELEC)=119.981 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=8.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1740.735 E(kin)=6726.104 temperature=480.615 | | Etotal =-8466.839 grad(E)=33.846 E(BOND)=2049.352 E(ANGL)=1838.852 | | E(DIHE)=2314.473 E(IMPR)=303.774 E(VDW )=172.590 E(ELEC)=-15183.124 | | E(HARM)=0.000 E(CDIH)=7.194 E(NCS )=0.000 E(NOE )=30.049 | | 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)=-1675.246 E(kin)=6659.965 temperature=475.889 | | Etotal =-8335.211 grad(E)=34.392 E(BOND)=2091.723 E(ANGL)=1890.924 | | E(DIHE)=2296.706 E(IMPR)=295.376 E(VDW )=236.114 E(ELEC)=-15192.184 | | E(HARM)=0.000 E(CDIH)=14.286 E(NCS )=0.000 E(NOE )=31.845 | | 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)=37.198 E(kin)=42.748 temperature=3.055 | | Etotal =60.223 grad(E)=0.344 E(BOND)=27.870 E(ANGL)=34.250 | | E(DIHE)=13.114 E(IMPR)=7.399 E(VDW )=41.097 E(ELEC)=31.817 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=5.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1526.097 E(kin)=6666.048 temperature=476.323 | | Etotal =-8192.145 grad(E)=34.613 E(BOND)=2115.779 E(ANGL)=1901.679 | | E(DIHE)=2289.274 E(IMPR)=295.629 E(VDW )=226.406 E(ELEC)=-15070.331 | | E(HARM)=0.000 E(CDIH)=13.944 E(NCS )=0.000 E(NOE )=35.475 | | 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 200 steps ----------------------- | E(kin)+E(total)=172.780 E(kin)=46.823 temperature=3.346 | | Etotal =169.183 grad(E)=0.348 E(BOND)=39.528 E(ANGL)=53.990 | | E(DIHE)=10.839 E(IMPR)=17.079 E(VDW )=52.656 E(ELEC)=126.488 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=8.015 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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 4695 SELRPN: 849 atoms have been selected out of 4695 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 4695 SELRPN: 849 atoms have been selected out of 4695 SELRPN: 849 atoms have been selected out of 4695 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 95 atoms have been selected out of 4695 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 velocity [A/ps] : -0.01087 -0.00925 0.02517 ang. mom. [amu A/ps] :-245710.80844 185574.86946 131850.67824 kin. ener. [Kcal/mol] : 0.23487 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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)=-2120.124 E(kin)=6212.491 temperature=443.914 | | Etotal =-8332.615 grad(E)=33.441 E(BOND)=2009.177 E(ANGL)=1891.742 | | E(DIHE)=2314.473 E(IMPR)=425.284 E(VDW )=172.590 E(ELEC)=-15183.124 | | E(HARM)=0.000 E(CDIH)=7.194 E(NCS )=0.000 E(NOE )=30.049 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2212.460 E(kin)=6340.944 temperature=453.093 | | Etotal =-8553.404 grad(E)=33.736 E(BOND)=2019.600 E(ANGL)=1812.449 | | E(DIHE)=2330.004 E(IMPR)=322.619 E(VDW )=103.970 E(ELEC)=-15186.901 | | E(HARM)=0.000 E(CDIH)=14.526 E(NCS )=0.000 E(NOE )=30.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2155.257 E(kin)=6313.119 temperature=451.105 | | Etotal =-8468.376 grad(E)=33.497 E(BOND)=2023.733 E(ANGL)=1815.391 | | E(DIHE)=2322.046 E(IMPR)=348.356 E(VDW )=136.051 E(ELEC)=-15156.639 | | E(HARM)=0.000 E(CDIH)=11.777 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 50 steps ----------------------- | E(kin)+E(total)=53.900 E(kin)=45.694 temperature=3.265 | | Etotal =70.334 grad(E)=0.319 E(BOND)=31.083 E(ANGL)=38.447 | | E(DIHE)=8.231 E(IMPR)=21.918 E(VDW )=25.780 E(ELEC)=23.587 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=3.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2326.121 E(kin)=6305.439 temperature=450.556 | | Etotal =-8631.560 grad(E)=33.373 E(BOND)=2008.954 E(ANGL)=1791.878 | | E(DIHE)=2271.617 E(IMPR)=317.008 E(VDW )=242.071 E(ELEC)=-15307.993 | | E(HARM)=0.000 E(CDIH)=11.030 E(NCS )=0.000 E(NOE )=33.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2295.727 E(kin)=6310.274 temperature=450.902 | | Etotal =-8606.000 grad(E)=33.294 E(BOND)=2025.882 E(ANGL)=1801.144 | | E(DIHE)=2287.626 E(IMPR)=316.754 E(VDW )=225.007 E(ELEC)=-15308.363 | | E(HARM)=0.000 E(CDIH)=12.921 E(NCS )=0.000 E(NOE )=33.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.659 E(kin)=39.283 temperature=2.807 | | Etotal =37.950 grad(E)=0.231 E(BOND)=30.717 E(ANGL)=33.427 | | E(DIHE)=20.564 E(IMPR)=10.404 E(VDW )=46.524 E(ELEC)=44.883 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=3.941 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2225.492 E(kin)=6311.696 temperature=451.003 | | Etotal =-8537.188 grad(E)=33.396 E(BOND)=2024.807 E(ANGL)=1808.267 | | E(DIHE)=2304.836 E(IMPR)=332.555 E(VDW )=180.529 E(ELEC)=-15232.501 | | E(HARM)=0.000 E(CDIH)=12.349 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 100 steps ----------------------- | E(kin)+E(total)=81.642 E(kin)=42.633 temperature=3.046 | | Etotal =89.043 grad(E)=0.296 E(BOND)=30.919 E(ANGL)=36.722 | | E(DIHE)=23.270 E(IMPR)=23.324 E(VDW )=58.248 E(ELEC)=83.908 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=3.686 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2363.513 E(kin)=6265.947 temperature=447.734 | | Etotal =-8629.460 grad(E)=33.855 E(BOND)=2087.704 E(ANGL)=1753.499 | | E(DIHE)=2289.915 E(IMPR)=303.434 E(VDW )=236.761 E(ELEC)=-15342.222 | | E(HARM)=0.000 E(CDIH)=11.941 E(NCS )=0.000 E(NOE )=29.507 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2307.632 E(kin)=6302.627 temperature=450.355 | | Etotal =-8610.258 grad(E)=33.315 E(BOND)=2029.062 E(ANGL)=1786.543 | | E(DIHE)=2282.366 E(IMPR)=310.548 E(VDW )=255.641 E(ELEC)=-15317.224 | | E(HARM)=0.000 E(CDIH)=11.693 E(NCS )=0.000 E(NOE )=31.114 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.321 E(kin)=34.235 temperature=2.446 | | Etotal =45.174 grad(E)=0.266 E(BOND)=32.901 E(ANGL)=26.873 | | E(DIHE)=7.240 E(IMPR)=11.430 E(VDW )=24.715 E(ELEC)=27.503 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=8.528 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2252.872 E(kin)=6308.673 temperature=450.787 | | Etotal =-8561.545 grad(E)=33.369 E(BOND)=2026.226 E(ANGL)=1801.026 | | E(DIHE)=2297.346 E(IMPR)=325.219 E(VDW )=205.566 E(ELEC)=-15260.742 | | E(HARM)=0.000 E(CDIH)=12.130 E(NCS )=0.000 E(NOE )=31.684 | | 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 150 steps ----------------------- | E(kin)+E(total)=78.257 E(kin)=40.258 temperature=2.877 | | Etotal =84.572 grad(E)=0.289 E(BOND)=31.657 E(ANGL)=35.279 | | E(DIHE)=22.151 E(IMPR)=22.668 E(VDW )=60.986 E(ELEC)=80.876 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=5.785 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2291.247 E(kin)=6242.422 temperature=446.053 | | Etotal =-8533.669 grad(E)=33.619 E(BOND)=2007.403 E(ANGL)=1832.727 | | E(DIHE)=2288.357 E(IMPR)=312.772 E(VDW )=337.301 E(ELEC)=-15351.863 | | E(HARM)=0.000 E(CDIH)=6.714 E(NCS )=0.000 E(NOE )=32.919 | | 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)=-2356.804 E(kin)=6287.343 temperature=449.263 | | Etotal =-8644.146 grad(E)=33.260 E(BOND)=2009.916 E(ANGL)=1769.323 | | E(DIHE)=2286.855 E(IMPR)=303.278 E(VDW )=261.654 E(ELEC)=-15318.149 | | E(HARM)=0.000 E(CDIH)=9.327 E(NCS )=0.000 E(NOE )=33.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.498 E(kin)=38.924 temperature=2.781 | | Etotal =52.128 grad(E)=0.293 E(BOND)=37.620 E(ANGL)=32.426 | | E(DIHE)=9.073 E(IMPR)=9.340 E(VDW )=28.062 E(ELEC)=25.250 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=3.214 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2278.855 E(kin)=6303.340 temperature=450.406 | | Etotal =-8582.195 grad(E)=33.342 E(BOND)=2022.148 E(ANGL)=1793.100 | | E(DIHE)=2294.723 E(IMPR)=319.734 E(VDW )=219.588 E(ELEC)=-15275.093 | | E(HARM)=0.000 E(CDIH)=11.429 E(NCS )=0.000 E(NOE )=32.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=82.426 E(kin)=40.983 temperature=2.928 | | Etotal =85.575 grad(E)=0.294 E(BOND)=33.990 E(ANGL)=37.212 | | E(DIHE)=20.229 E(IMPR)=22.304 E(VDW )=59.801 E(ELEC)=75.386 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=5.329 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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 4695 SELRPN: 849 atoms have been selected out of 4695 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 4695 SELRPN: 849 atoms have been selected out of 4695 SELRPN: 849 atoms have been selected out of 4695 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 95 atoms have been selected out of 4695 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 velocity [A/ps] : 0.04717 0.06376 0.02205 ang. mom. [amu A/ps] : -14963.08191 17677.95297 -94162.66168 kin. ener. [Kcal/mol] : 1.90093 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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)=-2387.942 E(kin)=6005.365 temperature=429.114 | | Etotal =-8393.307 grad(E)=33.288 E(BOND)=1968.742 E(ANGL)=1886.641 | | E(DIHE)=2288.357 E(IMPR)=437.881 E(VDW )=337.301 E(ELEC)=-15351.863 | | E(HARM)=0.000 E(CDIH)=6.714 E(NCS )=0.000 E(NOE )=32.919 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2879.365 E(kin)=5924.577 temperature=423.342 | | Etotal =-8803.941 grad(E)=32.551 E(BOND)=1946.588 E(ANGL)=1731.978 | | E(DIHE)=2290.686 E(IMPR)=364.327 E(VDW )=280.143 E(ELEC)=-15456.694 | | E(HARM)=0.000 E(CDIH)=13.354 E(NCS )=0.000 E(NOE )=25.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2730.586 E(kin)=6006.675 temperature=429.208 | | Etotal =-8737.262 grad(E)=32.514 E(BOND)=1964.504 E(ANGL)=1728.687 | | E(DIHE)=2281.287 E(IMPR)=364.915 E(VDW )=268.140 E(ELEC)=-15386.025 | | E(HARM)=0.000 E(CDIH)=10.305 E(NCS )=0.000 E(NOE )=30.926 | | 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)=142.680 E(kin)=63.442 temperature=4.533 | | Etotal =109.437 grad(E)=0.311 E(BOND)=41.886 E(ANGL)=49.878 | | E(DIHE)=11.960 E(IMPR)=21.162 E(VDW )=20.055 E(ELEC)=36.993 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=2.915 | | 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 566031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3018.727 E(kin)=5977.453 temperature=427.120 | | Etotal =-8996.179 grad(E)=32.234 E(BOND)=1962.304 E(ANGL)=1668.250 | | E(DIHE)=2276.710 E(IMPR)=320.234 E(VDW )=300.691 E(ELEC)=-15568.220 | | E(HARM)=0.000 E(CDIH)=7.628 E(NCS )=0.000 E(NOE )=36.224 | | 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)=-2928.714 E(kin)=5966.012 temperature=426.302 | | Etotal =-8894.726 grad(E)=32.274 E(BOND)=1951.498 E(ANGL)=1694.327 | | E(DIHE)=2284.352 E(IMPR)=331.703 E(VDW )=293.602 E(ELEC)=-15494.700 | | E(HARM)=0.000 E(CDIH)=12.276 E(NCS )=0.000 E(NOE )=32.217 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.903 E(kin)=38.155 temperature=2.726 | | Etotal =69.992 grad(E)=0.389 E(BOND)=29.204 E(ANGL)=32.768 | | E(DIHE)=5.046 E(IMPR)=12.035 E(VDW )=34.027 E(ELEC)=24.174 | | E(HARM)=0.000 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=4.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2829.650 E(kin)=5986.344 temperature=427.755 | | Etotal =-8815.994 grad(E)=32.394 E(BOND)=1958.001 E(ANGL)=1711.507 | | E(DIHE)=2282.820 E(IMPR)=348.309 E(VDW )=280.871 E(ELEC)=-15440.363 | | E(HARM)=0.000 E(CDIH)=11.290 E(NCS )=0.000 E(NOE )=31.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.731 E(kin)=56.158 temperature=4.013 | | Etotal =120.981 grad(E)=0.372 E(BOND)=36.687 E(ANGL)=45.562 | | E(DIHE)=9.306 E(IMPR)=23.919 E(VDW )=30.694 E(ELEC)=62.681 | | E(HARM)=0.000 E(CDIH)=3.133 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 567746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3069.885 E(kin)=5992.179 temperature=428.172 | | Etotal =-9062.065 grad(E)=31.670 E(BOND)=1949.142 E(ANGL)=1665.949 | | E(DIHE)=2288.132 E(IMPR)=330.508 E(VDW )=222.374 E(ELEC)=-15554.759 | | E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=30.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3053.821 E(kin)=5953.275 temperature=425.392 | | Etotal =-9007.096 grad(E)=32.142 E(BOND)=1937.026 E(ANGL)=1682.313 | | E(DIHE)=2281.947 E(IMPR)=334.609 E(VDW )=310.328 E(ELEC)=-15596.312 | | E(HARM)=0.000 E(CDIH)=12.352 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)=17.245 E(kin)=48.270 temperature=3.449 | | Etotal =52.432 grad(E)=0.503 E(BOND)=38.051 E(ANGL)=30.205 | | E(DIHE)=9.537 E(IMPR)=10.038 E(VDW )=43.812 E(ELEC)=44.816 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=4.059 | | 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)=-2904.374 E(kin)=5975.321 temperature=426.967 | | Etotal =-8879.695 grad(E)=32.310 E(BOND)=1951.009 E(ANGL)=1701.776 | | E(DIHE)=2282.529 E(IMPR)=343.742 E(VDW )=290.690 E(ELEC)=-15492.346 | | E(HARM)=0.000 E(CDIH)=11.644 E(NCS )=0.000 E(NOE )=31.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.452 E(kin)=55.876 temperature=3.993 | | Etotal =137.075 grad(E)=0.437 E(BOND)=38.441 E(ANGL)=43.329 | | E(DIHE)=9.393 E(IMPR)=21.370 E(VDW )=38.219 E(ELEC)=93.238 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=3.848 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3156.745 E(kin)=5947.186 temperature=424.957 | | Etotal =-9103.931 grad(E)=31.944 E(BOND)=1931.355 E(ANGL)=1671.842 | | E(DIHE)=2271.049 E(IMPR)=342.649 E(VDW )=310.318 E(ELEC)=-15668.141 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=31.276 | | 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)=-3095.713 E(kin)=5957.723 temperature=425.710 | | Etotal =-9053.436 grad(E)=32.083 E(BOND)=1926.689 E(ANGL)=1672.971 | | E(DIHE)=2284.024 E(IMPR)=338.060 E(VDW )=295.755 E(ELEC)=-15610.389 | | E(HARM)=0.000 E(CDIH)=9.179 E(NCS )=0.000 E(NOE )=30.274 | | 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)=25.624 E(kin)=34.740 temperature=2.482 | | Etotal =44.911 grad(E)=0.269 E(BOND)=28.996 E(ANGL)=28.876 | | E(DIHE)=7.460 E(IMPR)=16.678 E(VDW )=29.026 E(ELEC)=32.712 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=5.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2952.209 E(kin)=5970.921 temperature=426.653 | | Etotal =-8923.130 grad(E)=32.253 E(BOND)=1944.929 E(ANGL)=1694.574 | | E(DIHE)=2282.903 E(IMPR)=342.322 E(VDW )=291.956 E(ELEC)=-15521.856 | | E(HARM)=0.000 E(CDIH)=11.028 E(NCS )=0.000 E(NOE )=31.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.546 E(kin)=51.975 temperature=3.714 | | Etotal =142.325 grad(E)=0.413 E(BOND)=37.807 E(ANGL)=42.096 | | E(DIHE)=8.972 E(IMPR)=20.448 E(VDW )=36.207 E(ELEC)=96.954 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=4.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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 4695 SELRPN: 849 atoms have been selected out of 4695 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 4695 SELRPN: 849 atoms have been selected out of 4695 SELRPN: 849 atoms have been selected out of 4695 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 95 atoms have been selected out of 4695 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 velocity [A/ps] : -0.02679 -0.03768 -0.01236 ang. mom. [amu A/ps] : -99097.60454 80634.61160 44306.95906 kin. ener. [Kcal/mol] : 0.64258 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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)=-3248.390 E(kin)=5703.380 temperature=407.536 | | Etotal =-8951.770 grad(E)=31.765 E(BOND)=1898.124 E(ANGL)=1720.173 | | E(DIHE)=2271.049 E(IMPR)=479.709 E(VDW )=310.318 E(ELEC)=-15668.141 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=31.276 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3718.817 E(kin)=5535.500 temperature=395.540 | | Etotal =-9254.317 grad(E)=31.701 E(BOND)=1926.708 E(ANGL)=1634.568 | | E(DIHE)=2306.710 E(IMPR)=351.425 E(VDW )=314.968 E(ELEC)=-15835.398 | | E(HARM)=0.000 E(CDIH)=9.746 E(NCS )=0.000 E(NOE )=36.955 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3583.768 E(kin)=5652.607 temperature=403.908 | | Etotal =-9236.375 grad(E)=31.654 E(BOND)=1880.943 E(ANGL)=1650.336 | | E(DIHE)=2281.759 E(IMPR)=385.231 E(VDW )=292.683 E(ELEC)=-15768.558 | | E(HARM)=0.000 E(CDIH)=11.537 E(NCS )=0.000 E(NOE )=29.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.322 E(kin)=56.037 temperature=4.004 | | Etotal =116.661 grad(E)=0.288 E(BOND)=32.116 E(ANGL)=41.146 | | E(DIHE)=9.196 E(IMPR)=31.135 E(VDW )=17.614 E(ELEC)=54.845 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=5.614 | | 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 572710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3929.424 E(kin)=5632.303 temperature=402.457 | | Etotal =-9561.727 grad(E)=31.090 E(BOND)=1863.253 E(ANGL)=1597.103 | | E(DIHE)=2303.329 E(IMPR)=334.271 E(VDW )=379.936 E(ELEC)=-16090.252 | | E(HARM)=0.000 E(CDIH)=16.388 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3779.635 E(kin)=5625.802 temperature=401.993 | | Etotal =-9405.437 grad(E)=31.418 E(BOND)=1863.604 E(ANGL)=1608.662 | | E(DIHE)=2292.854 E(IMPR)=341.450 E(VDW )=335.953 E(ELEC)=-15891.801 | | E(HARM)=0.000 E(CDIH)=12.115 E(NCS )=0.000 E(NOE )=31.727 | | 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)=85.657 E(kin)=34.748 temperature=2.483 | | Etotal =101.468 grad(E)=0.191 E(BOND)=27.205 E(ANGL)=36.942 | | E(DIHE)=9.532 E(IMPR)=10.311 E(VDW )=34.588 E(ELEC)=106.325 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=3.542 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3681.701 E(kin)=5639.205 temperature=402.950 | | Etotal =-9320.906 grad(E)=31.536 E(BOND)=1872.273 E(ANGL)=1629.499 | | E(DIHE)=2287.306 E(IMPR)=363.341 E(VDW )=314.318 E(ELEC)=-15830.180 | | E(HARM)=0.000 E(CDIH)=11.826 E(NCS )=0.000 E(NOE )=30.710 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.672 E(kin)=48.512 temperature=3.466 | | Etotal =138.197 grad(E)=0.271 E(BOND)=30.999 E(ANGL)=44.306 | | E(DIHE)=10.885 E(IMPR)=31.891 E(VDW )=34.948 E(ELEC)=104.660 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=4.803 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3793.269 E(kin)=5619.199 temperature=401.521 | | Etotal =-9412.467 grad(E)=31.258 E(BOND)=1864.647 E(ANGL)=1558.149 | | E(DIHE)=2285.309 E(IMPR)=337.673 E(VDW )=418.451 E(ELEC)=-15911.077 | | E(HARM)=0.000 E(CDIH)=7.172 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3873.312 E(kin)=5581.005 temperature=398.792 | | Etotal =-9454.318 grad(E)=31.273 E(BOND)=1844.668 E(ANGL)=1593.013 | | E(DIHE)=2281.519 E(IMPR)=337.337 E(VDW )=396.785 E(ELEC)=-15949.286 | | E(HARM)=0.000 E(CDIH)=11.288 E(NCS )=0.000 E(NOE )=30.358 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.010 E(kin)=26.200 temperature=1.872 | | Etotal =57.449 grad(E)=0.169 E(BOND)=36.146 E(ANGL)=21.265 | | E(DIHE)=6.510 E(IMPR)=9.472 E(VDW )=29.027 E(ELEC)=75.745 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=5.590 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3745.572 E(kin)=5619.805 temperature=401.564 | | Etotal =-9365.377 grad(E)=31.448 E(BOND)=1863.072 E(ANGL)=1617.337 | | E(DIHE)=2285.377 E(IMPR)=354.673 E(VDW )=341.807 E(ELEC)=-15869.882 | | E(HARM)=0.000 E(CDIH)=11.647 E(NCS )=0.000 E(NOE )=30.593 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.894 E(kin)=50.502 temperature=3.609 | | Etotal =133.370 grad(E)=0.272 E(BOND)=35.291 E(ANGL)=41.896 | | E(DIHE)=10.028 E(IMPR)=29.295 E(VDW )=51.053 E(ELEC)=111.209 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=5.081 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3848.020 E(kin)=5635.540 temperature=402.688 | | Etotal =-9483.561 grad(E)=31.293 E(BOND)=1834.208 E(ANGL)=1571.652 | | E(DIHE)=2268.629 E(IMPR)=345.519 E(VDW )=365.737 E(ELEC)=-15905.412 | | E(HARM)=0.000 E(CDIH)=8.607 E(NCS )=0.000 E(NOE )=27.499 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3802.998 E(kin)=5605.616 temperature=400.550 | | Etotal =-9408.613 grad(E)=31.344 E(BOND)=1856.424 E(ANGL)=1607.197 | | E(DIHE)=2281.200 E(IMPR)=350.059 E(VDW )=381.564 E(ELEC)=-15922.465 | | E(HARM)=0.000 E(CDIH)=8.590 E(NCS )=0.000 E(NOE )=28.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.102 E(kin)=28.656 temperature=2.048 | | Etotal =41.966 grad(E)=0.222 E(BOND)=34.243 E(ANGL)=19.292 | | E(DIHE)=7.571 E(IMPR)=14.938 E(VDW )=36.750 E(ELEC)=22.902 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=5.313 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3759.928 E(kin)=5616.258 temperature=401.311 | | Etotal =-9376.186 grad(E)=31.422 E(BOND)=1861.410 E(ANGL)=1614.802 | | E(DIHE)=2284.333 E(IMPR)=353.519 E(VDW )=351.746 E(ELEC)=-15883.028 | | E(HARM)=0.000 E(CDIH)=10.882 E(NCS )=0.000 E(NOE )=30.149 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.292 E(kin)=46.432 temperature=3.318 | | Etotal =118.876 grad(E)=0.264 E(BOND)=35.150 E(ANGL)=37.799 | | E(DIHE)=9.645 E(IMPR)=26.522 E(VDW )=50.880 E(ELEC)=99.625 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=5.197 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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 4695 SELRPN: 849 atoms have been selected out of 4695 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 4695 SELRPN: 849 atoms have been selected out of 4695 SELRPN: 849 atoms have been selected out of 4695 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 95 atoms have been selected out of 4695 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 velocity [A/ps] : 0.00541 -0.05464 0.07353 ang. mom. [amu A/ps] : 57396.63337 111939.24458-280643.62187 kin. ener. [Kcal/mol] : 2.36274 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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)=-4059.863 E(kin)=5271.454 temperature=376.673 | | Etotal =-9331.316 grad(E)=31.147 E(BOND)=1801.080 E(ANGL)=1618.816 | | E(DIHE)=2268.629 E(IMPR)=483.727 E(VDW )=365.737 E(ELEC)=-15905.412 | | E(HARM)=0.000 E(CDIH)=8.607 E(NCS )=0.000 E(NOE )=27.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4526.647 E(kin)=5236.529 temperature=374.177 | | Etotal =-9763.176 grad(E)=30.505 E(BOND)=1797.103 E(ANGL)=1482.304 | | E(DIHE)=2273.439 E(IMPR)=356.319 E(VDW )=338.336 E(ELEC)=-16040.547 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=23.967 | | 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)=-4321.353 E(kin)=5305.205 temperature=379.084 | | Etotal =-9626.559 grad(E)=30.438 E(BOND)=1805.521 E(ANGL)=1531.020 | | E(DIHE)=2273.923 E(IMPR)=394.359 E(VDW )=359.237 E(ELEC)=-16028.164 | | E(HARM)=0.000 E(CDIH)=9.762 E(NCS )=0.000 E(NOE )=27.783 | | 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)=145.276 E(kin)=36.949 temperature=2.640 | | Etotal =138.024 grad(E)=0.355 E(BOND)=32.374 E(ANGL)=37.194 | | E(DIHE)=7.926 E(IMPR)=38.592 E(VDW )=20.558 E(ELEC)=61.851 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=1.582 | | 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 574456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4620.526 E(kin)=5277.600 temperature=377.112 | | Etotal =-9898.125 grad(E)=30.015 E(BOND)=1751.969 E(ANGL)=1439.494 | | E(DIHE)=2302.939 E(IMPR)=329.388 E(VDW )=346.225 E(ELEC)=-16119.144 | | E(HARM)=0.000 E(CDIH)=9.761 E(NCS )=0.000 E(NOE )=41.243 | | 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)=-4574.915 E(kin)=5259.324 temperature=375.806 | | Etotal =-9834.239 grad(E)=30.084 E(BOND)=1781.092 E(ANGL)=1487.623 | | E(DIHE)=2279.056 E(IMPR)=345.671 E(VDW )=359.527 E(ELEC)=-16129.523 | | E(HARM)=0.000 E(CDIH)=11.266 E(NCS )=0.000 E(NOE )=31.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.476 E(kin)=32.541 temperature=2.325 | | Etotal =53.951 grad(E)=0.259 E(BOND)=24.840 E(ANGL)=28.031 | | E(DIHE)=8.781 E(IMPR)=9.572 E(VDW )=20.387 E(ELEC)=41.271 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=6.730 | | 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)=-4448.134 E(kin)=5282.265 temperature=377.445 | | Etotal =-9730.399 grad(E)=30.261 E(BOND)=1793.306 E(ANGL)=1509.322 | | E(DIHE)=2276.490 E(IMPR)=370.015 E(VDW )=359.382 E(ELEC)=-16078.844 | | E(HARM)=0.000 E(CDIH)=10.514 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 100 steps ----------------------- | E(kin)+E(total)=166.045 E(kin)=41.693 temperature=2.979 | | Etotal =147.525 grad(E)=0.358 E(BOND)=31.333 E(ANGL)=39.439 | | E(DIHE)=8.749 E(IMPR)=37.190 E(VDW )=20.473 E(ELEC)=73.026 | | E(HARM)=0.000 E(CDIH)=3.397 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 | ------------------------------------------------------------------------------- NBONDS: found 574778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4660.180 E(kin)=5238.109 temperature=374.290 | | Etotal =-9898.289 grad(E)=29.929 E(BOND)=1792.568 E(ANGL)=1430.743 | | E(DIHE)=2271.885 E(IMPR)=343.311 E(VDW )=384.648 E(ELEC)=-16158.515 | | E(HARM)=0.000 E(CDIH)=11.576 E(NCS )=0.000 E(NOE )=25.495 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4642.708 E(kin)=5251.848 temperature=375.272 | | Etotal =-9894.556 grad(E)=29.989 E(BOND)=1778.236 E(ANGL)=1451.625 | | E(DIHE)=2281.178 E(IMPR)=338.636 E(VDW )=360.763 E(ELEC)=-16145.332 | | E(HARM)=0.000 E(CDIH)=10.469 E(NCS )=0.000 E(NOE )=29.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.524 E(kin)=21.033 temperature=1.503 | | Etotal =22.415 grad(E)=0.162 E(BOND)=26.572 E(ANGL)=20.674 | | E(DIHE)=8.159 E(IMPR)=9.499 E(VDW )=21.176 E(ELEC)=29.268 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=4.299 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4512.992 E(kin)=5272.126 temperature=376.721 | | Etotal =-9785.118 grad(E)=30.170 E(BOND)=1788.283 E(ANGL)=1490.089 | | E(DIHE)=2278.052 E(IMPR)=359.555 E(VDW )=359.842 E(ELEC)=-16101.007 | | E(HARM)=0.000 E(CDIH)=10.499 E(NCS )=0.000 E(NOE )=29.567 | | 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 150 steps ----------------------- | E(kin)+E(total)=163.801 E(kin)=38.884 temperature=2.778 | | Etotal =143.753 grad(E)=0.333 E(BOND)=30.665 E(ANGL)=43.808 | | E(DIHE)=8.838 E(IMPR)=34.219 E(VDW )=20.720 E(ELEC)=69.449 | | E(HARM)=0.000 E(CDIH)=3.374 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 576778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4715.936 E(kin)=5243.051 temperature=374.643 | | Etotal =-9958.986 grad(E)=29.901 E(BOND)=1800.808 E(ANGL)=1459.871 | | E(DIHE)=2265.731 E(IMPR)=312.892 E(VDW )=369.110 E(ELEC)=-16214.671 | | E(HARM)=0.000 E(CDIH)=12.732 E(NCS )=0.000 E(NOE )=34.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4684.542 E(kin)=5254.827 temperature=375.484 | | Etotal =-9939.369 grad(E)=29.912 E(BOND)=1778.619 E(ANGL)=1450.443 | | E(DIHE)=2270.707 E(IMPR)=334.076 E(VDW )=347.780 E(ELEC)=-16158.101 | | E(HARM)=0.000 E(CDIH)=10.139 E(NCS )=0.000 E(NOE )=26.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.227 E(kin)=27.111 temperature=1.937 | | Etotal =39.864 grad(E)=0.184 E(BOND)=23.153 E(ANGL)=25.665 | | E(DIHE)=9.434 E(IMPR)=12.029 E(VDW )=28.072 E(ELEC)=23.506 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=2.485 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4555.879 E(kin)=5267.801 temperature=376.412 | | Etotal =-9823.681 grad(E)=30.106 E(BOND)=1785.867 E(ANGL)=1480.178 | | E(DIHE)=2276.216 E(IMPR)=353.185 E(VDW )=356.827 E(ELEC)=-16115.280 | | E(HARM)=0.000 E(CDIH)=10.409 E(NCS )=0.000 E(NOE )=28.918 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.888 E(kin)=37.065 temperature=2.649 | | Etotal =142.679 grad(E)=0.322 E(BOND)=29.271 E(ANGL)=43.575 | | E(DIHE)=9.537 E(IMPR)=32.189 E(VDW )=23.373 E(ELEC)=66.081 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=4.555 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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 4695 SELRPN: 849 atoms have been selected out of 4695 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 4695 SELRPN: 849 atoms have been selected out of 4695 SELRPN: 849 atoms have been selected out of 4695 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 95 atoms have been selected out of 4695 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 velocity [A/ps] : 0.01527 0.03361 0.02730 ang. mom. [amu A/ps] : 400547.78829 100544.74988 -38115.50403 kin. ener. [Kcal/mol] : 0.59141 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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)=-4864.068 E(kin)=4959.518 temperature=354.383 | | Etotal =-9823.587 grad(E)=29.800 E(BOND)=1766.392 E(ANGL)=1504.529 | | E(DIHE)=2265.731 E(IMPR)=438.049 E(VDW )=369.110 E(ELEC)=-16214.671 | | E(HARM)=0.000 E(CDIH)=12.732 E(NCS )=0.000 E(NOE )=34.541 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5355.773 E(kin)=4947.263 temperature=353.507 | | Etotal =-10303.036 grad(E)=28.922 E(BOND)=1707.481 E(ANGL)=1374.850 | | E(DIHE)=2276.122 E(IMPR)=336.252 E(VDW )=345.883 E(ELEC)=-16378.660 | | E(HARM)=0.000 E(CDIH)=11.083 E(NCS )=0.000 E(NOE )=23.953 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5181.462 E(kin)=4958.247 temperature=354.292 | | Etotal =-10139.709 grad(E)=29.260 E(BOND)=1692.123 E(ANGL)=1421.842 | | E(DIHE)=2274.855 E(IMPR)=355.493 E(VDW )=368.943 E(ELEC)=-16291.415 | | E(HARM)=0.000 E(CDIH)=8.588 E(NCS )=0.000 E(NOE )=29.862 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.910 E(kin)=48.082 temperature=3.436 | | Etotal =122.377 grad(E)=0.372 E(BOND)=35.451 E(ANGL)=37.465 | | E(DIHE)=5.965 E(IMPR)=25.565 E(VDW )=20.385 E(ELEC)=58.479 | | E(HARM)=0.000 E(CDIH)=2.461 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 | ------------------------------------------------------------------------------- NBONDS: found 581352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5443.226 E(kin)=4848.462 temperature=346.448 | | Etotal =-10291.687 grad(E)=29.258 E(BOND)=1726.661 E(ANGL)=1423.584 | | E(DIHE)=2286.595 E(IMPR)=309.102 E(VDW )=510.859 E(ELEC)=-16583.598 | | E(HARM)=0.000 E(CDIH)=8.498 E(NCS )=0.000 E(NOE )=26.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5412.151 E(kin)=4907.273 temperature=350.650 | | Etotal =-10319.424 grad(E)=28.918 E(BOND)=1673.539 E(ANGL)=1399.927 | | E(DIHE)=2274.276 E(IMPR)=328.906 E(VDW )=458.126 E(ELEC)=-16492.184 | | E(HARM)=0.000 E(CDIH)=8.088 E(NCS )=0.000 E(NOE )=29.898 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.178 E(kin)=27.681 temperature=1.978 | | Etotal =33.952 grad(E)=0.263 E(BOND)=34.148 E(ANGL)=27.036 | | E(DIHE)=11.303 E(IMPR)=15.067 E(VDW )=46.604 E(ELEC)=76.685 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=4.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5296.807 E(kin)=4932.760 temperature=352.471 | | Etotal =-10229.567 grad(E)=29.089 E(BOND)=1682.831 E(ANGL)=1410.885 | | E(DIHE)=2274.566 E(IMPR)=342.199 E(VDW )=413.534 E(ELEC)=-16391.800 | | E(HARM)=0.000 E(CDIH)=8.338 E(NCS )=0.000 E(NOE )=29.880 | | 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 100 steps ----------------------- | E(kin)+E(total)=156.245 E(kin)=46.783 temperature=3.343 | | Etotal =127.039 grad(E)=0.365 E(BOND)=36.024 E(ANGL)=34.458 | | E(DIHE)=9.042 E(IMPR)=24.840 E(VDW )=57.290 E(ELEC)=121.356 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=3.587 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5587.904 E(kin)=4902.789 temperature=350.329 | | Etotal =-10490.693 grad(E)=28.698 E(BOND)=1659.415 E(ANGL)=1358.555 | | E(DIHE)=2269.300 E(IMPR)=321.838 E(VDW )=506.805 E(ELEC)=-16643.762 | | E(HARM)=0.000 E(CDIH)=8.750 E(NCS )=0.000 E(NOE )=28.406 | | 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)=-5473.787 E(kin)=4917.164 temperature=351.357 | | Etotal =-10390.952 grad(E)=28.826 E(BOND)=1665.548 E(ANGL)=1409.771 | | E(DIHE)=2275.949 E(IMPR)=324.962 E(VDW )=495.146 E(ELEC)=-16599.675 | | E(HARM)=0.000 E(CDIH)=10.625 E(NCS )=0.000 E(NOE )=26.723 | | 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)=47.712 E(kin)=30.948 temperature=2.211 | | Etotal =67.042 grad(E)=0.192 E(BOND)=25.279 E(ANGL)=33.132 | | E(DIHE)=7.487 E(IMPR)=11.381 E(VDW )=28.509 E(ELEC)=54.994 | | E(HARM)=0.000 E(CDIH)=2.408 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 150 steps ----------------------------- | E(kin)+E(total)=-5355.800 E(kin)=4927.561 temperature=352.100 | | Etotal =-10283.362 grad(E)=29.001 E(BOND)=1677.070 E(ANGL)=1410.513 | | E(DIHE)=2275.027 E(IMPR)=336.454 E(VDW )=440.738 E(ELEC)=-16461.092 | | E(HARM)=0.000 E(CDIH)=9.100 E(NCS )=0.000 E(NOE )=28.828 | | E(COUP)=0.000 E(CARB)=0.000 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)=154.901 E(kin)=42.807 temperature=3.059 | | Etotal =134.332 grad(E)=0.341 E(BOND)=33.831 E(ANGL)=34.026 | | E(DIHE)=8.580 E(IMPR)=22.816 E(VDW )=62.762 E(ELEC)=142.930 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=3.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5623.042 E(kin)=4855.958 temperature=346.983 | | Etotal =-10479.000 grad(E)=28.599 E(BOND)=1667.172 E(ANGL)=1425.057 | | E(DIHE)=2255.998 E(IMPR)=341.141 E(VDW )=548.829 E(ELEC)=-16764.415 | | E(HARM)=0.000 E(CDIH)=7.837 E(NCS )=0.000 E(NOE )=39.381 | | 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)=-5598.494 E(kin)=4900.947 temperature=350.198 | | Etotal =-10499.442 grad(E)=28.661 E(BOND)=1656.560 E(ANGL)=1406.528 | | E(DIHE)=2259.805 E(IMPR)=338.945 E(VDW )=504.257 E(ELEC)=-16706.175 | | E(HARM)=0.000 E(CDIH)=7.961 E(NCS )=0.000 E(NOE )=32.676 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.249 E(kin)=34.799 temperature=2.487 | | Etotal =44.346 grad(E)=0.250 E(BOND)=24.563 E(ANGL)=26.387 | | E(DIHE)=7.972 E(IMPR)=11.184 E(VDW )=22.296 E(ELEC)=51.740 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=4.509 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5416.474 E(kin)=4920.908 temperature=351.624 | | Etotal =-10337.382 grad(E)=28.916 E(BOND)=1671.943 E(ANGL)=1409.517 | | E(DIHE)=2271.221 E(IMPR)=337.077 E(VDW )=456.618 E(ELEC)=-16522.362 | | E(HARM)=0.000 E(CDIH)=8.815 E(NCS )=0.000 E(NOE )=29.790 | | E(COUP)=0.000 E(CARB)=0.000 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)=171.080 E(kin)=42.542 temperature=3.040 | | Etotal =150.930 grad(E)=0.353 E(BOND)=32.987 E(ANGL)=32.332 | | E(DIHE)=10.702 E(IMPR)=20.563 E(VDW )=61.928 E(ELEC)=165.086 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=4.274 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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 4695 SELRPN: 849 atoms have been selected out of 4695 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 4695 SELRPN: 849 atoms have been selected out of 4695 SELRPN: 849 atoms have been selected out of 4695 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 95 atoms have been selected out of 4695 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 velocity [A/ps] : -0.06695 0.02208 -0.03780 ang. mom. [amu A/ps] : 176699.57201 177271.35015-112463.32192 kin. ener. [Kcal/mol] : 1.79502 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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)=-5707.247 E(kin)=4618.686 temperature=330.029 | | Etotal =-10325.932 grad(E)=28.662 E(BOND)=1637.676 E(ANGL)=1471.164 | | E(DIHE)=2255.998 E(IMPR)=477.597 E(VDW )=548.829 E(ELEC)=-16764.415 | | E(HARM)=0.000 E(CDIH)=7.837 E(NCS )=0.000 E(NOE )=39.381 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6222.626 E(kin)=4586.936 temperature=327.760 | | Etotal =-10809.562 grad(E)=28.010 E(BOND)=1642.211 E(ANGL)=1266.337 | | E(DIHE)=2264.027 E(IMPR)=331.022 E(VDW )=513.985 E(ELEC)=-16864.098 | | E(HARM)=0.000 E(CDIH)=10.146 E(NCS )=0.000 E(NOE )=26.809 | | 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)=-6032.891 E(kin)=4611.392 temperature=329.508 | | Etotal =-10644.283 grad(E)=28.362 E(BOND)=1645.533 E(ANGL)=1354.217 | | E(DIHE)=2263.669 E(IMPR)=346.667 E(VDW )=526.359 E(ELEC)=-16821.802 | | E(HARM)=0.000 E(CDIH)=8.273 E(NCS )=0.000 E(NOE )=32.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.389 E(kin)=44.661 temperature=3.191 | | Etotal =122.907 grad(E)=0.328 E(BOND)=37.081 E(ANGL)=53.337 | | E(DIHE)=4.731 E(IMPR)=30.978 E(VDW )=20.937 E(ELEC)=41.509 | | E(HARM)=0.000 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=6.468 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6414.516 E(kin)=4544.470 temperature=324.726 | | Etotal =-10958.986 grad(E)=28.036 E(BOND)=1613.566 E(ANGL)=1296.411 | | E(DIHE)=2284.687 E(IMPR)=310.388 E(VDW )=499.526 E(ELEC)=-17002.472 | | E(HARM)=0.000 E(CDIH)=12.188 E(NCS )=0.000 E(NOE )=26.720 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6306.417 E(kin)=4571.351 temperature=326.647 | | Etotal =-10877.768 grad(E)=28.010 E(BOND)=1604.570 E(ANGL)=1312.376 | | E(DIHE)=2273.230 E(IMPR)=327.273 E(VDW )=525.356 E(ELEC)=-16957.117 | | E(HARM)=0.000 E(CDIH)=10.924 E(NCS )=0.000 E(NOE )=25.620 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.397 E(kin)=31.735 temperature=2.268 | | Etotal =64.983 grad(E)=0.227 E(BOND)=30.822 E(ANGL)=30.603 | | E(DIHE)=11.162 E(IMPR)=11.105 E(VDW )=13.652 E(ELEC)=46.942 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=2.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6169.654 E(kin)=4591.372 temperature=328.077 | | Etotal =-10761.026 grad(E)=28.186 E(BOND)=1625.052 E(ANGL)=1333.296 | | E(DIHE)=2268.450 E(IMPR)=336.970 E(VDW )=525.858 E(ELEC)=-16889.459 | | E(HARM)=0.000 E(CDIH)=9.598 E(NCS )=0.000 E(NOE )=29.210 | | 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)=176.735 E(kin)=43.608 temperature=3.116 | | Etotal =152.621 grad(E)=0.332 E(BOND)=39.774 E(ANGL)=48.253 | | E(DIHE)=9.815 E(IMPR)=25.209 E(VDW )=17.681 E(ELEC)=80.875 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=6.118 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6365.946 E(kin)=4583.066 temperature=327.484 | | Etotal =-10949.012 grad(E)=27.958 E(BOND)=1541.098 E(ANGL)=1317.154 | | E(DIHE)=2249.208 E(IMPR)=325.873 E(VDW )=614.422 E(ELEC)=-17032.329 | | E(HARM)=0.000 E(CDIH)=14.848 E(NCS )=0.000 E(NOE )=20.715 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6412.457 E(kin)=4543.352 temperature=324.646 | | Etotal =-10955.809 grad(E)=27.788 E(BOND)=1596.022 E(ANGL)=1297.446 | | E(DIHE)=2275.040 E(IMPR)=315.385 E(VDW )=572.284 E(ELEC)=-17049.951 | | E(HARM)=0.000 E(CDIH)=9.189 E(NCS )=0.000 E(NOE )=28.776 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.001 E(kin)=27.626 temperature=1.974 | | Etotal =34.575 grad(E)=0.235 E(BOND)=34.060 E(ANGL)=22.478 | | E(DIHE)=8.657 E(IMPR)=11.214 E(VDW )=46.044 E(ELEC)=40.716 | | E(HARM)=0.000 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=5.039 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6250.588 E(kin)=4575.365 temperature=326.933 | | Etotal =-10825.953 grad(E)=28.053 E(BOND)=1615.375 E(ANGL)=1321.346 | | E(DIHE)=2270.647 E(IMPR)=329.775 E(VDW )=541.333 E(ELEC)=-16942.957 | | E(HARM)=0.000 E(CDIH)=9.462 E(NCS )=0.000 E(NOE )=29.065 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.512 E(kin)=45.107 temperature=3.223 | | Etotal =156.072 grad(E)=0.357 E(BOND)=40.356 E(ANGL)=44.792 | | E(DIHE)=9.943 E(IMPR)=23.856 E(VDW )=37.337 E(ELEC)=103.136 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=5.784 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6499.953 E(kin)=4549.617 temperature=325.094 | | Etotal =-11049.570 grad(E)=27.703 E(BOND)=1588.636 E(ANGL)=1283.138 | | E(DIHE)=2260.910 E(IMPR)=305.228 E(VDW )=594.087 E(ELEC)=-17121.575 | | E(HARM)=0.000 E(CDIH)=12.724 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6420.952 E(kin)=4564.201 temperature=326.136 | | Etotal =-10985.153 grad(E)=27.762 E(BOND)=1593.156 E(ANGL)=1285.117 | | E(DIHE)=2265.175 E(IMPR)=317.843 E(VDW )=585.835 E(ELEC)=-17069.353 | | E(HARM)=0.000 E(CDIH)=8.592 E(NCS )=0.000 E(NOE )=28.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.266 E(kin)=30.051 temperature=2.147 | | Etotal =46.751 grad(E)=0.208 E(BOND)=30.227 E(ANGL)=20.803 | | E(DIHE)=5.453 E(IMPR)=6.976 E(VDW )=14.982 E(ELEC)=42.502 | | E(HARM)=0.000 E(CDIH)=2.427 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6293.179 E(kin)=4572.574 temperature=326.734 | | Etotal =-10865.753 grad(E)=27.980 E(BOND)=1609.820 E(ANGL)=1312.289 | | E(DIHE)=2269.279 E(IMPR)=326.792 E(VDW )=552.458 E(ELEC)=-16974.556 | | E(HARM)=0.000 E(CDIH)=9.245 E(NCS )=0.000 E(NOE )=28.919 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.606 E(kin)=42.132 temperature=3.011 | | Etotal =153.517 grad(E)=0.349 E(BOND)=39.274 E(ANGL)=43.116 | | E(DIHE)=9.338 E(IMPR)=21.580 E(VDW )=38.380 E(ELEC)=106.887 | | E(HARM)=0.000 E(CDIH)=2.582 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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 4695 SELRPN: 849 atoms have been selected out of 4695 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 4695 SELRPN: 849 atoms have been selected out of 4695 SELRPN: 849 atoms have been selected out of 4695 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 95 atoms have been selected out of 4695 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 velocity [A/ps] : -0.02781 -0.00742 0.00673 ang. mom. [amu A/ps] : -83230.86857 49241.30013 160487.27823 kin. ener. [Kcal/mol] : 0.24510 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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)=-6690.790 E(kin)=4226.716 temperature=302.021 | | Etotal =-10917.506 grad(E)=27.873 E(BOND)=1558.900 E(ANGL)=1326.199 | | E(DIHE)=2260.910 E(IMPR)=423.966 E(VDW )=594.087 E(ELEC)=-17121.575 | | E(HARM)=0.000 E(CDIH)=12.724 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7117.570 E(kin)=4238.151 temperature=302.838 | | Etotal =-11355.720 grad(E)=26.821 E(BOND)=1453.230 E(ANGL)=1220.249 | | E(DIHE)=2271.021 E(IMPR)=317.771 E(VDW )=541.568 E(ELEC)=-17198.387 | | E(HARM)=0.000 E(CDIH)=12.726 E(NCS )=0.000 E(NOE )=26.103 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6953.156 E(kin)=4250.707 temperature=303.735 | | Etotal =-11203.863 grad(E)=27.056 E(BOND)=1530.567 E(ANGL)=1244.267 | | E(DIHE)=2277.028 E(IMPR)=321.281 E(VDW )=559.100 E(ELEC)=-17172.218 | | E(HARM)=0.000 E(CDIH)=9.886 E(NCS )=0.000 E(NOE )=26.226 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.455 E(kin)=38.908 temperature=2.780 | | Etotal =93.856 grad(E)=0.262 E(BOND)=32.038 E(ANGL)=28.687 | | E(DIHE)=5.520 E(IMPR)=22.470 E(VDW )=16.835 E(ELEC)=29.144 | | E(HARM)=0.000 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=3.990 | | 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 589873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7184.104 E(kin)=4179.056 temperature=298.615 | | Etotal =-11363.160 grad(E)=26.942 E(BOND)=1511.181 E(ANGL)=1186.950 | | E(DIHE)=2271.786 E(IMPR)=290.498 E(VDW )=533.095 E(ELEC)=-17191.941 | | E(HARM)=0.000 E(CDIH)=7.985 E(NCS )=0.000 E(NOE )=27.286 | | 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)=-7160.566 E(kin)=4205.630 temperature=300.514 | | Etotal =-11366.196 grad(E)=26.752 E(BOND)=1516.485 E(ANGL)=1196.223 | | E(DIHE)=2277.280 E(IMPR)=303.918 E(VDW )=591.297 E(ELEC)=-17287.544 | | E(HARM)=0.000 E(CDIH)=9.249 E(NCS )=0.000 E(NOE )=26.897 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.544 E(kin)=26.338 temperature=1.882 | | Etotal =30.531 grad(E)=0.234 E(BOND)=26.513 E(ANGL)=18.417 | | E(DIHE)=3.899 E(IMPR)=16.890 E(VDW )=36.933 E(ELEC)=45.288 | | E(HARM)=0.000 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=1.763 | | E(COUP)=0.000 E(CARB)=0.000 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)=-7056.861 E(kin)=4228.169 temperature=302.124 | | Etotal =-11285.029 grad(E)=26.904 E(BOND)=1523.526 E(ANGL)=1220.245 | | E(DIHE)=2277.154 E(IMPR)=312.599 E(VDW )=575.198 E(ELEC)=-17229.881 | | E(HARM)=0.000 E(CDIH)=9.568 E(NCS )=0.000 E(NOE )=26.561 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.411 E(kin)=40.147 temperature=2.869 | | Etotal =107.044 grad(E)=0.291 E(BOND)=30.237 E(ANGL)=34.031 | | E(DIHE)=4.780 E(IMPR)=21.690 E(VDW )=32.907 E(ELEC)=69.103 | | E(HARM)=0.000 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=3.103 | | 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 590980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7252.280 E(kin)=4204.755 temperature=300.451 | | Etotal =-11457.036 grad(E)=26.920 E(BOND)=1499.520 E(ANGL)=1228.454 | | E(DIHE)=2258.872 E(IMPR)=297.463 E(VDW )=609.641 E(ELEC)=-17389.329 | | E(HARM)=0.000 E(CDIH)=9.850 E(NCS )=0.000 E(NOE )=28.494 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7202.020 E(kin)=4207.888 temperature=300.675 | | Etotal =-11409.908 grad(E)=26.652 E(BOND)=1505.466 E(ANGL)=1226.659 | | E(DIHE)=2271.611 E(IMPR)=292.182 E(VDW )=560.655 E(ELEC)=-17303.227 | | E(HARM)=0.000 E(CDIH)=8.529 E(NCS )=0.000 E(NOE )=28.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.081 E(kin)=31.895 temperature=2.279 | | Etotal =39.357 grad(E)=0.232 E(BOND)=20.116 E(ANGL)=18.747 | | E(DIHE)=5.932 E(IMPR)=10.222 E(VDW )=15.153 E(ELEC)=43.646 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=3.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7105.247 E(kin)=4221.408 temperature=301.641 | | Etotal =-11326.656 grad(E)=26.820 E(BOND)=1517.506 E(ANGL)=1222.383 | | E(DIHE)=2275.306 E(IMPR)=305.793 E(VDW )=570.351 E(ELEC)=-17254.330 | | E(HARM)=0.000 E(CDIH)=9.221 E(NCS )=0.000 E(NOE )=27.114 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.736 E(kin)=38.794 temperature=2.772 | | Etotal =107.800 grad(E)=0.298 E(BOND)=28.581 E(ANGL)=29.973 | | E(DIHE)=5.813 E(IMPR)=21.003 E(VDW )=29.077 E(ELEC)=70.809 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=3.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7281.513 E(kin)=4201.248 temperature=300.201 | | Etotal =-11482.760 grad(E)=26.938 E(BOND)=1492.559 E(ANGL)=1219.932 | | E(DIHE)=2264.411 E(IMPR)=274.965 E(VDW )=640.154 E(ELEC)=-17408.234 | | E(HARM)=0.000 E(CDIH)=6.425 E(NCS )=0.000 E(NOE )=27.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7271.244 E(kin)=4201.652 temperature=300.230 | | Etotal =-11472.896 grad(E)=26.601 E(BOND)=1503.035 E(ANGL)=1210.818 | | E(DIHE)=2263.744 E(IMPR)=295.452 E(VDW )=644.294 E(ELEC)=-17431.341 | | E(HARM)=0.000 E(CDIH)=8.422 E(NCS )=0.000 E(NOE )=32.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.793 E(kin)=23.508 temperature=1.680 | | Etotal =25.768 grad(E)=0.230 E(BOND)=23.087 E(ANGL)=22.788 | | E(DIHE)=2.948 E(IMPR)=11.234 E(VDW )=12.117 E(ELEC)=19.553 | | E(HARM)=0.000 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=6.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7146.746 E(kin)=4216.469 temperature=301.288 | | Etotal =-11363.216 grad(E)=26.765 E(BOND)=1513.888 E(ANGL)=1219.492 | | E(DIHE)=2272.416 E(IMPR)=303.208 E(VDW )=588.836 E(ELEC)=-17298.583 | | E(HARM)=0.000 E(CDIH)=9.022 E(NCS )=0.000 E(NOE )=28.505 | | 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)=132.055 E(kin)=36.607 temperature=2.616 | | Etotal =113.541 grad(E)=0.298 E(BOND)=28.021 E(ANGL)=28.787 | | E(DIHE)=7.251 E(IMPR)=19.556 E(VDW )=41.182 E(ELEC)=98.646 | | E(HARM)=0.000 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=4.907 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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 4695 SELRPN: 849 atoms have been selected out of 4695 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 4695 SELRPN: 849 atoms have been selected out of 4695 SELRPN: 849 atoms have been selected out of 4695 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 95 atoms have been selected out of 4695 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 velocity [A/ps] : 0.00408 -0.00635 0.03878 ang. mom. [amu A/ps] : 124015.37115 -97292.54767 -35447.51116 kin. ener. [Kcal/mol] : 0.43777 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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)=-7566.375 E(kin)=3820.293 temperature=272.980 | | Etotal =-11386.668 grad(E)=27.187 E(BOND)=1466.477 E(ANGL)=1261.024 | | E(DIHE)=2264.411 E(IMPR)=356.047 E(VDW )=640.154 E(ELEC)=-17408.234 | | E(HARM)=0.000 E(CDIH)=6.425 E(NCS )=0.000 E(NOE )=27.029 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7956.113 E(kin)=3875.954 temperature=276.957 | | Etotal =-11832.067 grad(E)=26.156 E(BOND)=1441.979 E(ANGL)=1139.073 | | E(DIHE)=2255.123 E(IMPR)=271.211 E(VDW )=624.597 E(ELEC)=-17612.768 | | E(HARM)=0.000 E(CDIH)=16.038 E(NCS )=0.000 E(NOE )=32.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7806.650 E(kin)=3897.310 temperature=278.483 | | Etotal =-11703.960 grad(E)=26.300 E(BOND)=1439.067 E(ANGL)=1170.503 | | E(DIHE)=2266.318 E(IMPR)=286.380 E(VDW )=554.934 E(ELEC)=-17463.634 | | E(HARM)=0.000 E(CDIH)=10.042 E(NCS )=0.000 E(NOE )=32.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.632 E(kin)=37.569 temperature=2.685 | | Etotal =106.987 grad(E)=0.272 E(BOND)=31.868 E(ANGL)=33.557 | | E(DIHE)=5.192 E(IMPR)=14.996 E(VDW )=40.039 E(ELEC)=70.692 | | E(HARM)=0.000 E(CDIH)=3.503 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 594255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8072.626 E(kin)=3852.199 temperature=275.259 | | Etotal =-11924.825 grad(E)=26.070 E(BOND)=1464.691 E(ANGL)=1125.028 | | E(DIHE)=2264.537 E(IMPR)=259.383 E(VDW )=665.966 E(ELEC)=-17748.762 | | E(HARM)=0.000 E(CDIH)=9.308 E(NCS )=0.000 E(NOE )=35.024 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8002.293 E(kin)=3862.231 temperature=275.976 | | Etotal =-11864.523 grad(E)=25.984 E(BOND)=1429.843 E(ANGL)=1133.875 | | E(DIHE)=2268.423 E(IMPR)=267.617 E(VDW )=636.337 E(ELEC)=-17639.430 | | E(HARM)=0.000 E(CDIH)=7.920 E(NCS )=0.000 E(NOE )=30.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.224 E(kin)=27.164 temperature=1.941 | | Etotal =51.035 grad(E)=0.130 E(BOND)=21.808 E(ANGL)=19.655 | | E(DIHE)=7.279 E(IMPR)=10.474 E(VDW )=15.892 E(ELEC)=59.755 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=3.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7904.471 E(kin)=3879.770 temperature=277.230 | | Etotal =-11784.242 grad(E)=26.142 E(BOND)=1434.455 E(ANGL)=1152.189 | | E(DIHE)=2267.370 E(IMPR)=276.999 E(VDW )=595.636 E(ELEC)=-17551.532 | | E(HARM)=0.000 E(CDIH)=8.981 E(NCS )=0.000 E(NOE )=31.660 | | 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 100 steps ----------------------- | E(kin)+E(total)=133.781 E(kin)=37.179 temperature=2.657 | | Etotal =116.063 grad(E)=0.265 E(BOND)=27.692 E(ANGL)=33.040 | | E(DIHE)=6.409 E(IMPR)=15.978 E(VDW )=50.838 E(ELEC)=109.590 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=3.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8134.871 E(kin)=3899.815 temperature=278.662 | | Etotal =-12034.687 grad(E)=25.612 E(BOND)=1369.065 E(ANGL)=1148.204 | | E(DIHE)=2254.749 E(IMPR)=275.112 E(VDW )=779.052 E(ELEC)=-17892.842 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=27.272 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8090.561 E(kin)=3857.227 temperature=275.619 | | Etotal =-11947.787 grad(E)=25.832 E(BOND)=1413.192 E(ANGL)=1117.218 | | E(DIHE)=2257.106 E(IMPR)=273.090 E(VDW )=700.027 E(ELEC)=-17743.799 | | E(HARM)=0.000 E(CDIH)=8.253 E(NCS )=0.000 E(NOE )=27.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.318 E(kin)=23.562 temperature=1.684 | | Etotal =36.526 grad(E)=0.171 E(BOND)=21.078 E(ANGL)=21.809 | | E(DIHE)=4.628 E(IMPR)=7.978 E(VDW )=26.969 E(ELEC)=61.235 | | E(HARM)=0.000 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=3.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7966.501 E(kin)=3872.256 temperature=276.693 | | Etotal =-11838.757 grad(E)=26.039 E(BOND)=1427.367 E(ANGL)=1140.532 | | E(DIHE)=2263.949 E(IMPR)=275.696 E(VDW )=630.433 E(ELEC)=-17615.621 | | E(HARM)=0.000 E(CDIH)=8.738 E(NCS )=0.000 E(NOE )=30.149 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.742 E(kin)=34.922 temperature=2.495 | | Etotal =123.971 grad(E)=0.280 E(BOND)=27.564 E(ANGL)=34.030 | | E(DIHE)=7.612 E(IMPR)=13.957 E(VDW )=66.235 E(ELEC)=132.180 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=4.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8239.977 E(kin)=3827.424 temperature=273.489 | | Etotal =-12067.401 grad(E)=25.493 E(BOND)=1355.133 E(ANGL)=1129.444 | | E(DIHE)=2229.817 E(IMPR)=271.206 E(VDW )=606.259 E(ELEC)=-17697.648 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=32.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8217.970 E(kin)=3859.387 temperature=275.773 | | Etotal =-12077.357 grad(E)=25.623 E(BOND)=1399.864 E(ANGL)=1116.703 | | E(DIHE)=2250.951 E(IMPR)=270.859 E(VDW )=678.575 E(ELEC)=-17833.187 | | E(HARM)=0.000 E(CDIH)=7.723 E(NCS )=0.000 E(NOE )=31.154 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.283 E(kin)=23.543 temperature=1.682 | | Etotal =36.933 grad(E)=0.218 E(BOND)=24.959 E(ANGL)=21.905 | | E(DIHE)=8.829 E(IMPR)=9.692 E(VDW )=79.498 E(ELEC)=81.412 | | E(HARM)=0.000 E(CDIH)=1.782 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8029.368 E(kin)=3869.039 temperature=276.463 | | Etotal =-11898.407 grad(E)=25.935 E(BOND)=1420.492 E(ANGL)=1134.575 | | E(DIHE)=2260.699 E(IMPR)=274.487 E(VDW )=642.468 E(ELEC)=-17670.012 | | E(HARM)=0.000 E(CDIH)=8.484 E(NCS )=0.000 E(NOE )=30.400 | | 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)=164.617 E(kin)=32.928 temperature=2.353 | | Etotal =150.140 grad(E)=0.321 E(BOND)=29.452 E(ANGL)=33.090 | | E(DIHE)=9.727 E(IMPR)=13.190 E(VDW )=72.835 E(ELEC)=153.740 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=3.944 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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 4695 SELRPN: 849 atoms have been selected out of 4695 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 4695 SELRPN: 849 atoms have been selected out of 4695 SELRPN: 849 atoms have been selected out of 4695 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 95 atoms have been selected out of 4695 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 velocity [A/ps] : 0.03667 0.02964 0.00755 ang. mom. [amu A/ps] : 1997.24812 -52267.42083 30633.97863 kin. ener. [Kcal/mol] : 0.63983 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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)=-8465.211 E(kin)=3504.580 temperature=250.420 | | Etotal =-11969.791 grad(E)=26.075 E(BOND)=1332.907 E(ANGL)=1168.085 | | E(DIHE)=2229.817 E(IMPR)=352.401 E(VDW )=606.259 E(ELEC)=-17697.648 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=32.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8891.606 E(kin)=3513.086 temperature=251.028 | | Etotal =-12404.692 grad(E)=25.375 E(BOND)=1353.109 E(ANGL)=1066.135 | | E(DIHE)=2246.088 E(IMPR)=261.281 E(VDW )=707.258 E(ELEC)=-18070.958 | | E(HARM)=0.000 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=26.911 | | 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)=-8721.367 E(kin)=3551.058 temperature=253.741 | | Etotal =-12272.425 grad(E)=25.270 E(BOND)=1354.081 E(ANGL)=1070.667 | | E(DIHE)=2249.491 E(IMPR)=275.062 E(VDW )=659.199 E(ELEC)=-17919.835 | | E(HARM)=0.000 E(CDIH)=7.732 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.544 E(kin)=30.228 temperature=2.160 | | Etotal =111.949 grad(E)=0.258 E(BOND)=29.622 E(ANGL)=27.906 | | E(DIHE)=5.728 E(IMPR)=15.937 E(VDW )=49.290 E(ELEC)=122.201 | | E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=2.010 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8922.798 E(kin)=3507.525 temperature=250.631 | | Etotal =-12430.322 grad(E)=24.942 E(BOND)=1357.394 E(ANGL)=1074.000 | | E(DIHE)=2265.072 E(IMPR)=239.132 E(VDW )=707.418 E(ELEC)=-18116.381 | | E(HARM)=0.000 E(CDIH)=7.727 E(NCS )=0.000 E(NOE )=35.316 | | 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)=-8925.844 E(kin)=3501.891 temperature=250.228 | | Etotal =-12427.735 grad(E)=24.976 E(BOND)=1341.100 E(ANGL)=1038.787 | | E(DIHE)=2251.111 E(IMPR)=264.508 E(VDW )=732.734 E(ELEC)=-18093.345 | | E(HARM)=0.000 E(CDIH)=8.538 E(NCS )=0.000 E(NOE )=28.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.576 E(kin)=22.822 temperature=1.631 | | Etotal =21.893 grad(E)=0.166 E(BOND)=29.129 E(ANGL)=23.318 | | E(DIHE)=9.238 E(IMPR)=11.849 E(VDW )=22.864 E(ELEC)=46.351 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=3.208 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8823.606 E(kin)=3526.475 temperature=251.985 | | Etotal =-12350.080 grad(E)=25.123 E(BOND)=1347.591 E(ANGL)=1054.727 | | E(DIHE)=2250.301 E(IMPR)=269.785 E(VDW )=695.967 E(ELEC)=-18006.590 | | E(HARM)=0.000 E(CDIH)=8.135 E(NCS )=0.000 E(NOE )=30.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.045 E(kin)=36.354 temperature=2.598 | | Etotal =111.965 grad(E)=0.262 E(BOND)=30.085 E(ANGL)=30.254 | | E(DIHE)=7.728 E(IMPR)=15.001 E(VDW )=53.179 E(ELEC)=126.756 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=2.923 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8944.406 E(kin)=3463.851 temperature=247.510 | | Etotal =-12408.257 grad(E)=25.044 E(BOND)=1356.820 E(ANGL)=1083.316 | | E(DIHE)=2250.841 E(IMPR)=272.674 E(VDW )=713.258 E(ELEC)=-18118.369 | | E(HARM)=0.000 E(CDIH)=7.195 E(NCS )=0.000 E(NOE )=26.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8944.024 E(kin)=3500.429 temperature=250.124 | | Etotal =-12444.453 grad(E)=24.882 E(BOND)=1337.013 E(ANGL)=1031.237 | | E(DIHE)=2261.943 E(IMPR)=265.561 E(VDW )=719.998 E(ELEC)=-18098.843 | | E(HARM)=0.000 E(CDIH)=7.724 E(NCS )=0.000 E(NOE )=30.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.287 E(kin)=24.737 temperature=1.768 | | Etotal =27.727 grad(E)=0.139 E(BOND)=25.178 E(ANGL)=20.417 | | E(DIHE)=6.128 E(IMPR)=11.524 E(VDW )=12.475 E(ELEC)=34.139 | | E(HARM)=0.000 E(CDIH)=2.253 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8863.745 E(kin)=3517.793 temperature=251.364 | | Etotal =-12381.538 grad(E)=25.043 E(BOND)=1344.065 E(ANGL)=1046.897 | | E(DIHE)=2254.182 E(IMPR)=268.377 E(VDW )=703.977 E(ELEC)=-18037.341 | | E(HARM)=0.000 E(CDIH)=7.998 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 150 steps ----------------------- | E(kin)+E(total)=125.916 E(kin)=35.154 temperature=2.512 | | Etotal =102.922 grad(E)=0.255 E(BOND)=28.976 E(ANGL)=29.526 | | E(DIHE)=9.080 E(IMPR)=14.080 E(VDW )=45.448 E(ELEC)=113.979 | | E(HARM)=0.000 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=3.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9005.582 E(kin)=3489.630 temperature=249.352 | | Etotal =-12495.212 grad(E)=24.819 E(BOND)=1378.372 E(ANGL)=1036.325 | | E(DIHE)=2242.148 E(IMPR)=263.360 E(VDW )=701.568 E(ELEC)=-18160.775 | | E(HARM)=0.000 E(CDIH)=7.508 E(NCS )=0.000 E(NOE )=36.282 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8957.424 E(kin)=3506.996 temperature=250.593 | | Etotal =-12464.420 grad(E)=24.812 E(BOND)=1332.995 E(ANGL)=1034.163 | | E(DIHE)=2253.377 E(IMPR)=260.863 E(VDW )=710.656 E(ELEC)=-18096.741 | | E(HARM)=0.000 E(CDIH)=7.372 E(NCS )=0.000 E(NOE )=32.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.865 E(kin)=19.519 temperature=1.395 | | Etotal =29.231 grad(E)=0.160 E(BOND)=20.725 E(ANGL)=17.689 | | E(DIHE)=6.792 E(IMPR)=9.697 E(VDW )=7.148 E(ELEC)=27.427 | | E(HARM)=0.000 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=3.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8887.165 E(kin)=3515.094 temperature=251.172 | | Etotal =-12402.258 grad(E)=24.985 E(BOND)=1341.297 E(ANGL)=1043.713 | | E(DIHE)=2253.981 E(IMPR)=266.499 E(VDW )=705.647 E(ELEC)=-18052.191 | | E(HARM)=0.000 E(CDIH)=7.842 E(NCS )=0.000 E(NOE )=30.955 | | 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 200 steps ----------------------- | E(kin)+E(total)=116.689 E(kin)=32.310 temperature=2.309 | | Etotal =97.192 grad(E)=0.256 E(BOND)=27.569 E(ANGL)=27.613 | | E(DIHE)=8.573 E(IMPR)=13.520 E(VDW )=39.627 E(ELEC)=102.922 | | E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=3.341 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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 4695 SELRPN: 849 atoms have been selected out of 4695 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 4695 SELRPN: 849 atoms have been selected out of 4695 SELRPN: 849 atoms have been selected out of 4695 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 95 atoms have been selected out of 4695 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 velocity [A/ps] : -0.03073 0.02075 -0.01577 ang. mom. [amu A/ps] : 26954.33180 119780.87281 3156.38727 kin. ener. [Kcal/mol] : 0.45548 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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)=-9264.156 E(kin)=3139.866 temperature=224.360 | | Etotal =-12404.022 grad(E)=25.560 E(BOND)=1354.869 E(ANGL)=1071.790 | | E(DIHE)=2242.148 E(IMPR)=342.587 E(VDW )=701.568 E(ELEC)=-18160.775 | | E(HARM)=0.000 E(CDIH)=7.508 E(NCS )=0.000 E(NOE )=36.282 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9695.445 E(kin)=3158.515 temperature=225.692 | | Etotal =-12853.960 grad(E)=24.551 E(BOND)=1308.456 E(ANGL)=948.080 | | E(DIHE)=2251.308 E(IMPR)=242.543 E(VDW )=728.473 E(ELEC)=-18369.602 | | E(HARM)=0.000 E(CDIH)=8.250 E(NCS )=0.000 E(NOE )=28.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9516.030 E(kin)=3201.829 temperature=228.787 | | Etotal =-12717.859 grad(E)=24.797 E(BOND)=1294.883 E(ANGL)=987.550 | | E(DIHE)=2244.864 E(IMPR)=268.458 E(VDW )=725.846 E(ELEC)=-18279.815 | | E(HARM)=0.000 E(CDIH)=8.885 E(NCS )=0.000 E(NOE )=31.470 | | 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)=141.313 E(kin)=33.719 temperature=2.409 | | Etotal =127.933 grad(E)=0.296 E(BOND)=29.699 E(ANGL)=32.302 | | E(DIHE)=6.615 E(IMPR)=17.451 E(VDW )=20.286 E(ELEC)=68.912 | | E(HARM)=0.000 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=2.967 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9786.901 E(kin)=3149.656 temperature=225.059 | | Etotal =-12936.557 grad(E)=24.164 E(BOND)=1312.292 E(ANGL)=940.761 | | E(DIHE)=2250.071 E(IMPR)=252.932 E(VDW )=842.010 E(ELEC)=-18578.661 | | E(HARM)=0.000 E(CDIH)=9.517 E(NCS )=0.000 E(NOE )=34.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9741.529 E(kin)=3159.178 temperature=225.740 | | Etotal =-12900.707 grad(E)=24.362 E(BOND)=1278.984 E(ANGL)=955.017 | | E(DIHE)=2251.614 E(IMPR)=251.574 E(VDW )=786.547 E(ELEC)=-18463.031 | | E(HARM)=0.000 E(CDIH)=8.291 E(NCS )=0.000 E(NOE )=30.297 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.259 E(kin)=26.081 temperature=1.864 | | Etotal =37.635 grad(E)=0.180 E(BOND)=27.406 E(ANGL)=17.745 | | E(DIHE)=6.595 E(IMPR)=8.096 E(VDW )=47.097 E(ELEC)=75.958 | | E(HARM)=0.000 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=2.630 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9628.780 E(kin)=3180.503 temperature=227.263 | | Etotal =-12809.283 grad(E)=24.580 E(BOND)=1286.933 E(ANGL)=971.283 | | E(DIHE)=2248.239 E(IMPR)=260.016 E(VDW )=756.197 E(ELEC)=-18371.423 | | E(HARM)=0.000 E(CDIH)=8.588 E(NCS )=0.000 E(NOE )=30.883 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.168 E(kin)=36.924 temperature=2.638 | | Etotal =131.339 grad(E)=0.327 E(BOND)=29.660 E(ANGL)=30.721 | | E(DIHE)=7.417 E(IMPR)=16.010 E(VDW )=47.286 E(ELEC)=116.839 | | E(HARM)=0.000 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=2.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9849.528 E(kin)=3135.415 temperature=224.042 | | Etotal =-12984.943 grad(E)=24.387 E(BOND)=1274.740 E(ANGL)=957.568 | | E(DIHE)=2245.800 E(IMPR)=255.388 E(VDW )=838.130 E(ELEC)=-18601.128 | | E(HARM)=0.000 E(CDIH)=8.689 E(NCS )=0.000 E(NOE )=35.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9807.171 E(kin)=3156.931 temperature=225.579 | | Etotal =-12964.102 grad(E)=24.255 E(BOND)=1271.342 E(ANGL)=950.786 | | E(DIHE)=2250.494 E(IMPR)=253.957 E(VDW )=853.324 E(ELEC)=-18585.583 | | E(HARM)=0.000 E(CDIH)=8.958 E(NCS )=0.000 E(NOE )=32.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.586 E(kin)=21.464 temperature=1.534 | | Etotal =31.000 grad(E)=0.202 E(BOND)=24.571 E(ANGL)=19.987 | | E(DIHE)=4.784 E(IMPR)=8.743 E(VDW )=33.495 E(ELEC)=29.536 | | E(HARM)=0.000 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=3.158 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9688.243 E(kin)=3172.646 temperature=226.702 | | Etotal =-12860.889 grad(E)=24.471 E(BOND)=1281.736 E(ANGL)=964.451 | | E(DIHE)=2248.991 E(IMPR)=257.997 E(VDW )=788.573 E(ELEC)=-18442.810 | | E(HARM)=0.000 E(CDIH)=8.711 E(NCS )=0.000 E(NOE )=31.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.499 E(kin)=34.438 temperature=2.461 | | Etotal =130.945 grad(E)=0.329 E(BOND)=29.013 E(ANGL)=29.252 | | E(DIHE)=6.741 E(IMPR)=14.301 E(VDW )=62.937 E(ELEC)=139.942 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=3.076 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9916.755 E(kin)=3143.394 temperature=224.612 | | Etotal =-13060.149 grad(E)=24.142 E(BOND)=1293.715 E(ANGL)=954.156 | | E(DIHE)=2231.940 E(IMPR)=272.004 E(VDW )=859.092 E(ELEC)=-18705.838 | | E(HARM)=0.000 E(CDIH)=8.280 E(NCS )=0.000 E(NOE )=26.503 | | 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)=-9862.193 E(kin)=3157.386 temperature=225.611 | | Etotal =-13019.579 grad(E)=24.171 E(BOND)=1272.488 E(ANGL)=946.485 | | E(DIHE)=2242.526 E(IMPR)=250.934 E(VDW )=884.743 E(ELEC)=-18657.762 | | E(HARM)=0.000 E(CDIH)=7.305 E(NCS )=0.000 E(NOE )=33.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.437 E(kin)=24.065 temperature=1.720 | | Etotal =39.645 grad(E)=0.176 E(BOND)=24.417 E(ANGL)=15.207 | | E(DIHE)=4.860 E(IMPR)=9.375 E(VDW )=26.718 E(ELEC)=40.777 | | E(HARM)=0.000 E(CDIH)=1.556 E(NCS )=0.000 E(NOE )=4.201 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9731.731 E(kin)=3168.831 temperature=226.429 | | Etotal =-12900.562 grad(E)=24.396 E(BOND)=1279.424 E(ANGL)=959.959 | | E(DIHE)=2247.375 E(IMPR)=256.231 E(VDW )=812.615 E(ELEC)=-18496.548 | | E(HARM)=0.000 E(CDIH)=8.360 E(NCS )=0.000 E(NOE )=32.022 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.159 E(kin)=32.832 temperature=2.346 | | Etotal =134.070 grad(E)=0.326 E(BOND)=28.221 E(ANGL)=27.570 | | E(DIHE)=6.915 E(IMPR)=13.591 E(VDW )=69.881 E(ELEC)=154.165 | | E(HARM)=0.000 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=3.528 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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 4695 SELRPN: 849 atoms have been selected out of 4695 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 4695 SELRPN: 849 atoms have been selected out of 4695 SELRPN: 849 atoms have been selected out of 4695 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 95 atoms have been selected out of 4695 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 velocity [A/ps] : -0.00652 -0.00449 0.00707 ang. mom. [amu A/ps] :-157503.63873-100099.29382 24087.57437 kin. ener. [Kcal/mol] : 0.03158 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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)=-10252.818 E(kin)=2773.789 temperature=198.202 | | Etotal =-13026.607 grad(E)=24.326 E(BOND)=1271.836 E(ANGL)=989.368 | | E(DIHE)=2231.940 E(IMPR)=292.213 E(VDW )=859.092 E(ELEC)=-18705.838 | | E(HARM)=0.000 E(CDIH)=8.280 E(NCS )=0.000 E(NOE )=26.503 | | 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 605968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10569.105 E(kin)=2782.351 temperature=198.813 | | Etotal =-13351.456 grad(E)=23.526 E(BOND)=1228.886 E(ANGL)=898.803 | | E(DIHE)=2245.620 E(IMPR)=251.172 E(VDW )=871.917 E(ELEC)=-18890.593 | | E(HARM)=0.000 E(CDIH)=9.856 E(NCS )=0.000 E(NOE )=32.884 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10454.904 E(kin)=2837.627 temperature=202.763 | | Etotal =-13292.532 grad(E)=23.225 E(BOND)=1212.824 E(ANGL)=892.078 | | E(DIHE)=2240.623 E(IMPR)=237.062 E(VDW )=857.961 E(ELEC)=-18772.132 | | E(HARM)=0.000 E(CDIH)=8.425 E(NCS )=0.000 E(NOE )=30.628 | | 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 50 steps ----------------------- | E(kin)+E(total)=108.443 E(kin)=31.397 temperature=2.243 | | Etotal =94.695 grad(E)=0.290 E(BOND)=36.491 E(ANGL)=21.131 | | E(DIHE)=5.167 E(IMPR)=12.993 E(VDW )=18.946 E(ELEC)=84.182 | | E(HARM)=0.000 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=3.473 | | 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 606483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10621.118 E(kin)=2807.820 temperature=200.633 | | Etotal =-13428.938 grad(E)=22.756 E(BOND)=1205.046 E(ANGL)=877.171 | | E(DIHE)=2249.128 E(IMPR)=221.498 E(VDW )=880.304 E(ELEC)=-18904.656 | | E(HARM)=0.000 E(CDIH)=9.292 E(NCS )=0.000 E(NOE )=33.280 | | 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)=-10610.233 E(kin)=2805.443 temperature=200.463 | | Etotal =-13415.676 grad(E)=22.916 E(BOND)=1187.641 E(ANGL)=862.090 | | E(DIHE)=2249.634 E(IMPR)=228.183 E(VDW )=863.235 E(ELEC)=-18844.634 | | E(HARM)=0.000 E(CDIH)=8.660 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)=14.037 E(kin)=22.028 temperature=1.574 | | Etotal =22.029 grad(E)=0.248 E(BOND)=40.765 E(ANGL)=21.024 | | E(DIHE)=5.315 E(IMPR)=8.336 E(VDW )=22.637 E(ELEC)=45.626 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=3.685 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10532.569 E(kin)=2821.535 temperature=201.613 | | Etotal =-13354.104 grad(E)=23.070 E(BOND)=1200.232 E(ANGL)=877.084 | | E(DIHE)=2245.128 E(IMPR)=232.623 E(VDW )=860.598 E(ELEC)=-18808.383 | | E(HARM)=0.000 E(CDIH)=8.542 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)=109.591 E(kin)=31.535 temperature=2.253 | | Etotal =92.289 grad(E)=0.311 E(BOND)=40.685 E(ANGL)=25.867 | | E(DIHE)=6.912 E(IMPR)=11.784 E(VDW )=21.039 E(ELEC)=76.800 | | E(HARM)=0.000 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=3.624 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 608378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10647.739 E(kin)=2802.320 temperature=200.240 | | Etotal =-13450.059 grad(E)=22.917 E(BOND)=1183.169 E(ANGL)=849.702 | | E(DIHE)=2241.713 E(IMPR)=238.210 E(VDW )=826.243 E(ELEC)=-18827.927 | | E(HARM)=0.000 E(CDIH)=9.774 E(NCS )=0.000 E(NOE )=29.056 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10625.404 E(kin)=2802.258 temperature=200.236 | | Etotal =-13427.663 grad(E)=22.883 E(BOND)=1194.998 E(ANGL)=856.685 | | E(DIHE)=2241.947 E(IMPR)=232.282 E(VDW )=870.299 E(ELEC)=-18862.481 | | E(HARM)=0.000 E(CDIH)=8.181 E(NCS )=0.000 E(NOE )=30.427 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.797 E(kin)=19.380 temperature=1.385 | | Etotal =24.728 grad(E)=0.179 E(BOND)=40.015 E(ANGL)=18.043 | | E(DIHE)=4.339 E(IMPR)=7.936 E(VDW )=22.106 E(ELEC)=46.021 | | E(HARM)=0.000 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=2.342 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10563.514 E(kin)=2815.109 temperature=201.154 | | Etotal =-13378.623 grad(E)=23.008 E(BOND)=1198.488 E(ANGL)=870.284 | | E(DIHE)=2244.068 E(IMPR)=232.509 E(VDW )=863.831 E(ELEC)=-18826.416 | | E(HARM)=0.000 E(CDIH)=8.422 E(NCS )=0.000 E(NOE )=30.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=99.975 E(kin)=29.508 temperature=2.109 | | Etotal =84.169 grad(E)=0.288 E(BOND)=40.538 E(ANGL)=25.437 | | E(DIHE)=6.354 E(IMPR)=10.658 E(VDW )=21.884 E(ELEC)=72.722 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=3.257 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10680.502 E(kin)=2790.279 temperature=199.380 | | Etotal =-13470.781 grad(E)=22.529 E(BOND)=1151.163 E(ANGL)=852.394 | | E(DIHE)=2247.283 E(IMPR)=239.261 E(VDW )=878.143 E(ELEC)=-18872.680 | | E(HARM)=0.000 E(CDIH)=6.515 E(NCS )=0.000 E(NOE )=27.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10659.702 E(kin)=2802.064 temperature=200.222 | | Etotal =-13461.767 grad(E)=22.778 E(BOND)=1186.413 E(ANGL)=869.311 | | E(DIHE)=2243.201 E(IMPR)=230.783 E(VDW )=853.089 E(ELEC)=-18880.527 | | E(HARM)=0.000 E(CDIH)=7.443 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.518 E(kin)=20.466 temperature=1.462 | | Etotal =24.591 grad(E)=0.227 E(BOND)=37.780 E(ANGL)=19.544 | | E(DIHE)=7.036 E(IMPR)=8.679 E(VDW )=17.641 E(ELEC)=45.552 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=5.308 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10587.561 E(kin)=2811.848 temperature=200.921 | | Etotal =-13399.409 grad(E)=22.951 E(BOND)=1195.469 E(ANGL)=870.041 | | E(DIHE)=2243.851 E(IMPR)=232.078 E(VDW )=861.146 E(ELEC)=-18839.944 | | E(HARM)=0.000 E(CDIH)=8.177 E(NCS )=0.000 E(NOE )=29.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.352 E(kin)=28.101 temperature=2.008 | | Etotal =82.223 grad(E)=0.292 E(BOND)=40.208 E(ANGL)=24.103 | | E(DIHE)=6.542 E(IMPR)=10.227 E(VDW )=21.415 E(ELEC)=70.952 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=3.940 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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 4695 SELRPN: 849 atoms have been selected out of 4695 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 4695 SELRPN: 849 atoms have been selected out of 4695 SELRPN: 849 atoms have been selected out of 4695 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 95 atoms have been selected out of 4695 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 velocity [A/ps] : 0.00911 -0.00037 0.02504 ang. mom. [amu A/ps] : -4252.62696 -66187.42341 31199.07313 kin. ener. [Kcal/mol] : 0.19919 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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)=-11027.373 E(kin)=2426.209 temperature=173.365 | | Etotal =-13453.582 grad(E)=22.590 E(BOND)=1131.514 E(ANGL)=882.963 | | E(DIHE)=2247.283 E(IMPR)=245.540 E(VDW )=878.143 E(ELEC)=-18872.680 | | E(HARM)=0.000 E(CDIH)=6.515 E(NCS )=0.000 E(NOE )=27.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11401.944 E(kin)=2467.905 temperature=176.345 | | Etotal =-13869.850 grad(E)=21.331 E(BOND)=1120.692 E(ANGL)=779.026 | | E(DIHE)=2233.860 E(IMPR)=212.158 E(VDW )=853.627 E(ELEC)=-19107.182 | | E(HARM)=0.000 E(CDIH)=12.293 E(NCS )=0.000 E(NOE )=25.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11229.544 E(kin)=2495.399 temperature=178.309 | | Etotal =-13724.943 grad(E)=21.631 E(BOND)=1137.747 E(ANGL)=808.953 | | E(DIHE)=2238.032 E(IMPR)=216.414 E(VDW )=871.897 E(ELEC)=-19034.714 | | E(HARM)=0.000 E(CDIH)=8.615 E(NCS )=0.000 E(NOE )=28.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.673 E(kin)=24.248 temperature=1.733 | | Etotal =112.372 grad(E)=0.322 E(BOND)=26.067 E(ANGL)=25.682 | | E(DIHE)=4.667 E(IMPR)=8.448 E(VDW )=18.423 E(ELEC)=76.124 | | E(HARM)=0.000 E(CDIH)=2.256 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 | ------------------------------------------------------------------------------- NBONDS: found 612635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11466.114 E(kin)=2445.857 temperature=174.769 | | Etotal =-13911.971 grad(E)=21.036 E(BOND)=1122.673 E(ANGL)=804.836 | | E(DIHE)=2236.728 E(IMPR)=200.985 E(VDW )=938.232 E(ELEC)=-19256.268 | | E(HARM)=0.000 E(CDIH)=6.802 E(NCS )=0.000 E(NOE )=34.041 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11439.521 E(kin)=2456.291 temperature=175.515 | | Etotal =-13895.812 grad(E)=21.178 E(BOND)=1117.691 E(ANGL)=783.985 | | E(DIHE)=2237.148 E(IMPR)=204.841 E(VDW )=927.472 E(ELEC)=-19205.113 | | E(HARM)=0.000 E(CDIH)=7.239 E(NCS )=0.000 E(NOE )=30.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.014 E(kin)=13.548 temperature=0.968 | | Etotal =18.541 grad(E)=0.196 E(BOND)=21.044 E(ANGL)=22.160 | | E(DIHE)=3.992 E(IMPR)=4.915 E(VDW )=35.339 E(ELEC)=50.738 | | E(HARM)=0.000 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=2.530 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11334.533 E(kin)=2475.845 temperature=176.912 | | Etotal =-13810.377 grad(E)=21.405 E(BOND)=1127.719 E(ANGL)=796.469 | | E(DIHE)=2237.590 E(IMPR)=210.627 E(VDW )=899.684 E(ELEC)=-19119.914 | | E(HARM)=0.000 E(CDIH)=7.927 E(NCS )=0.000 E(NOE )=29.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.383 E(kin)=27.715 temperature=1.980 | | Etotal =117.408 grad(E)=0.350 E(BOND)=25.724 E(ANGL)=27.040 | | E(DIHE)=4.365 E(IMPR)=9.013 E(VDW )=39.576 E(ELEC)=106.975 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=4.339 | | 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 613820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11477.059 E(kin)=2466.755 temperature=176.262 | | Etotal =-13943.814 grad(E)=20.771 E(BOND)=1107.441 E(ANGL)=775.212 | | E(DIHE)=2238.153 E(IMPR)=200.107 E(VDW )=965.066 E(ELEC)=-19263.500 | | E(HARM)=0.000 E(CDIH)=6.329 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11468.089 E(kin)=2450.508 temperature=175.101 | | Etotal =-13918.598 grad(E)=21.109 E(BOND)=1110.810 E(ANGL)=769.055 | | E(DIHE)=2242.551 E(IMPR)=205.846 E(VDW )=974.672 E(ELEC)=-19256.716 | | E(HARM)=0.000 E(CDIH)=8.538 E(NCS )=0.000 E(NOE )=26.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.858 E(kin)=17.115 temperature=1.223 | | Etotal =20.001 grad(E)=0.252 E(BOND)=18.996 E(ANGL)=19.533 | | E(DIHE)=4.278 E(IMPR)=7.500 E(VDW )=24.632 E(ELEC)=41.843 | | E(HARM)=0.000 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=3.890 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11379.052 E(kin)=2467.399 temperature=176.308 | | Etotal =-13846.451 grad(E)=21.306 E(BOND)=1122.083 E(ANGL)=787.331 | | E(DIHE)=2239.244 E(IMPR)=209.034 E(VDW )=924.680 E(ELEC)=-19165.515 | | E(HARM)=0.000 E(CDIH)=8.131 E(NCS )=0.000 E(NOE )=28.562 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.631 E(kin)=27.429 temperature=1.960 | | Etotal =109.205 grad(E)=0.350 E(BOND)=24.999 E(ANGL)=27.957 | | E(DIHE)=4.927 E(IMPR)=8.831 E(VDW )=49.960 E(ELEC)=111.227 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=4.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11546.016 E(kin)=2436.834 temperature=174.124 | | Etotal =-13982.849 grad(E)=20.941 E(BOND)=1095.613 E(ANGL)=780.738 | | E(DIHE)=2234.898 E(IMPR)=196.053 E(VDW )=868.706 E(ELEC)=-19200.320 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=36.351 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11510.925 E(kin)=2457.364 temperature=175.591 | | Etotal =-13968.289 grad(E)=21.010 E(BOND)=1102.337 E(ANGL)=769.248 | | E(DIHE)=2240.081 E(IMPR)=202.669 E(VDW )=909.537 E(ELEC)=-19227.374 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=29.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.149 E(kin)=16.466 temperature=1.177 | | Etotal =27.968 grad(E)=0.172 E(BOND)=20.840 E(ANGL)=15.429 | | E(DIHE)=3.123 E(IMPR)=6.426 E(VDW )=37.607 E(ELEC)=30.164 | | E(HARM)=0.000 E(CDIH)=1.437 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 200 steps ----------------------------- | E(kin)+E(total)=-11412.020 E(kin)=2464.890 temperature=176.129 | | Etotal =-13876.910 grad(E)=21.232 E(BOND)=1117.146 E(ANGL)=782.811 | | E(DIHE)=2239.453 E(IMPR)=207.442 E(VDW )=920.894 E(ELEC)=-19180.979 | | E(HARM)=0.000 E(CDIH)=7.648 E(NCS )=0.000 E(NOE )=28.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.230 E(kin)=25.513 temperature=1.823 | | Etotal =109.193 grad(E)=0.340 E(BOND)=25.503 E(ANGL)=26.590 | | E(DIHE)=4.558 E(IMPR)=8.741 E(VDW )=47.629 E(ELEC)=101.112 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=4.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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 4695 SELRPN: 849 atoms have been selected out of 4695 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 4695 SELRPN: 849 atoms have been selected out of 4695 SELRPN: 849 atoms have been selected out of 4695 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 95 atoms have been selected out of 4695 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 velocity [A/ps] : -0.00973 0.00720 0.02414 ang. mom. [amu A/ps] :-136643.20275 42859.69378 133336.66850 kin. ener. [Kcal/mol] : 0.20462 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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)=-11887.203 E(kin)=2068.154 temperature=147.780 | | Etotal =-13955.357 grad(E)=21.086 E(BOND)=1086.228 E(ANGL)=810.782 | | E(DIHE)=2234.898 E(IMPR)=202.886 E(VDW )=868.706 E(ELEC)=-19200.320 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=36.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12180.104 E(kin)=2129.377 temperature=152.155 | | Etotal =-14309.481 grad(E)=19.827 E(BOND)=1007.072 E(ANGL)=698.051 | | E(DIHE)=2237.976 E(IMPR)=182.473 E(VDW )=1027.548 E(ELEC)=-19503.800 | | E(HARM)=0.000 E(CDIH)=8.021 E(NCS )=0.000 E(NOE )=33.177 | | 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)=-12056.895 E(kin)=2136.118 temperature=152.637 | | Etotal =-14193.013 grad(E)=20.108 E(BOND)=1047.692 E(ANGL)=720.100 | | E(DIHE)=2236.408 E(IMPR)=192.752 E(VDW )=956.792 E(ELEC)=-19383.518 | | E(HARM)=0.000 E(CDIH)=5.960 E(NCS )=0.000 E(NOE )=30.802 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.839 E(kin)=24.018 temperature=1.716 | | Etotal =85.352 grad(E)=0.354 E(BOND)=20.833 E(ANGL)=19.762 | | E(DIHE)=3.021 E(IMPR)=7.227 E(VDW )=53.213 E(ELEC)=110.686 | | E(HARM)=0.000 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=2.789 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12253.956 E(kin)=2111.979 temperature=150.912 | | Etotal =-14365.935 grad(E)=19.166 E(BOND)=1023.106 E(ANGL)=702.792 | | E(DIHE)=2233.495 E(IMPR)=184.426 E(VDW )=1024.262 E(ELEC)=-19566.162 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=26.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12243.593 E(kin)=2106.992 temperature=150.555 | | Etotal =-14350.585 grad(E)=19.662 E(BOND)=1032.219 E(ANGL)=688.384 | | E(DIHE)=2238.165 E(IMPR)=186.922 E(VDW )=1018.731 E(ELEC)=-19549.812 | | E(HARM)=0.000 E(CDIH)=7.880 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.020 E(kin)=20.735 temperature=1.482 | | Etotal =26.085 grad(E)=0.278 E(BOND)=14.277 E(ANGL)=14.718 | | E(DIHE)=4.688 E(IMPR)=4.665 E(VDW )=7.102 E(ELEC)=19.469 | | E(HARM)=0.000 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=2.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12150.244 E(kin)=2121.555 temperature=151.596 | | Etotal =-14271.799 grad(E)=19.885 E(BOND)=1039.955 E(ANGL)=704.242 | | E(DIHE)=2237.286 E(IMPR)=189.837 E(VDW )=987.762 E(ELEC)=-19466.665 | | E(HARM)=0.000 E(CDIH)=6.920 E(NCS )=0.000 E(NOE )=28.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.595 E(kin)=26.748 temperature=1.911 | | Etotal =100.945 grad(E)=0.389 E(BOND)=19.462 E(ANGL)=23.560 | | E(DIHE)=4.040 E(IMPR)=6.745 E(VDW )=48.992 E(ELEC)=115.015 | | E(HARM)=0.000 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=3.328 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12297.953 E(kin)=2106.200 temperature=150.499 | | Etotal =-14404.153 grad(E)=19.335 E(BOND)=1009.184 E(ANGL)=700.808 | | E(DIHE)=2248.005 E(IMPR)=190.249 E(VDW )=982.710 E(ELEC)=-19567.989 | | E(HARM)=0.000 E(CDIH)=7.776 E(NCS )=0.000 E(NOE )=25.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12285.822 E(kin)=2104.833 temperature=150.401 | | Etotal =-14390.655 grad(E)=19.542 E(BOND)=1028.563 E(ANGL)=693.349 | | E(DIHE)=2241.634 E(IMPR)=194.037 E(VDW )=998.449 E(ELEC)=-19579.897 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=27.637 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.909 E(kin)=23.657 temperature=1.690 | | Etotal =27.921 grad(E)=0.315 E(BOND)=17.212 E(ANGL)=17.289 | | E(DIHE)=5.872 E(IMPR)=4.452 E(VDW )=13.724 E(ELEC)=14.055 | | E(HARM)=0.000 E(CDIH)=1.106 E(NCS )=0.000 E(NOE )=2.430 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12195.437 E(kin)=2115.981 temperature=151.198 | | Etotal =-14311.418 grad(E)=19.770 E(BOND)=1036.158 E(ANGL)=700.611 | | E(DIHE)=2238.736 E(IMPR)=191.237 E(VDW )=991.324 E(ELEC)=-19504.409 | | E(HARM)=0.000 E(CDIH)=6.471 E(NCS )=0.000 E(NOE )=28.454 | | 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 150 steps ----------------------- | E(kin)+E(total)=114.564 E(kin)=26.938 temperature=1.925 | | Etotal =100.958 grad(E)=0.400 E(BOND)=19.496 E(ANGL)=22.272 | | E(DIHE)=5.155 E(IMPR)=6.392 E(VDW )=41.089 E(ELEC)=108.324 | | E(HARM)=0.000 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=3.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12313.634 E(kin)=2077.901 temperature=148.477 | | Etotal =-14391.535 grad(E)=19.946 E(BOND)=1021.011 E(ANGL)=720.161 | | E(DIHE)=2233.388 E(IMPR)=212.959 E(VDW )=1029.576 E(ELEC)=-19638.511 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=24.272 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12294.295 E(kin)=2101.705 temperature=150.178 | | Etotal =-14395.999 grad(E)=19.516 E(BOND)=1022.716 E(ANGL)=700.602 | | E(DIHE)=2241.417 E(IMPR)=191.431 E(VDW )=1002.414 E(ELEC)=-19586.577 | | E(HARM)=0.000 E(CDIH)=6.328 E(NCS )=0.000 E(NOE )=25.669 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.762 E(kin)=21.989 temperature=1.571 | | Etotal =26.083 grad(E)=0.273 E(BOND)=16.919 E(ANGL)=15.756 | | E(DIHE)=3.846 E(IMPR)=7.452 E(VDW )=13.029 E(ELEC)=30.833 | | E(HARM)=0.000 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=1.365 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12220.151 E(kin)=2112.412 temperature=150.943 | | Etotal =-14332.563 grad(E)=19.707 E(BOND)=1032.798 E(ANGL)=700.609 | | E(DIHE)=2239.406 E(IMPR)=191.286 E(VDW )=994.097 E(ELEC)=-19524.951 | | E(HARM)=0.000 E(CDIH)=6.435 E(NCS )=0.000 E(NOE )=27.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.275 E(kin)=26.521 temperature=1.895 | | Etotal =95.686 grad(E)=0.388 E(BOND)=19.762 E(ANGL)=20.835 | | E(DIHE)=4.998 E(IMPR)=6.673 E(VDW )=36.493 E(ELEC)=101.509 | | E(HARM)=0.000 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=3.031 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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 4695 SELRPN: 849 atoms have been selected out of 4695 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 4695 SELRPN: 849 atoms have been selected out of 4695 SELRPN: 849 atoms have been selected out of 4695 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 95 atoms have been selected out of 4695 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 velocity [A/ps] : -0.00393 0.02326 -0.00681 ang. mom. [amu A/ps] : -48091.85470 7463.08070 2732.66923 kin. ener. [Kcal/mol] : 0.16915 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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)=-12577.860 E(kin)=1780.348 temperature=127.215 | | Etotal =-14358.208 grad(E)=20.158 E(BOND)=1021.011 E(ANGL)=748.600 | | E(DIHE)=2233.388 E(IMPR)=217.847 E(VDW )=1029.576 E(ELEC)=-19638.511 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=24.272 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13010.247 E(kin)=1782.929 temperature=127.399 | | Etotal =-14793.176 grad(E)=18.087 E(BOND)=949.907 E(ANGL)=627.047 | | E(DIHE)=2238.244 E(IMPR)=176.233 E(VDW )=1006.122 E(ELEC)=-19823.775 | | E(HARM)=0.000 E(CDIH)=7.191 E(NCS )=0.000 E(NOE )=25.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12851.591 E(kin)=1801.650 temperature=128.737 | | Etotal =-14653.241 grad(E)=18.684 E(BOND)=968.027 E(ANGL)=642.572 | | E(DIHE)=2235.027 E(IMPR)=180.588 E(VDW )=1002.737 E(ELEC)=-19714.636 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=26.259 | | 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 50 steps ----------------------- | E(kin)+E(total)=125.946 E(kin)=29.180 temperature=2.085 | | Etotal =103.317 grad(E)=0.393 E(BOND)=20.548 E(ANGL)=27.290 | | E(DIHE)=2.623 E(IMPR)=9.233 E(VDW )=13.483 E(ELEC)=48.916 | | E(HARM)=0.000 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=1.252 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13060.380 E(kin)=1763.066 temperature=125.980 | | Etotal =-14823.446 grad(E)=17.943 E(BOND)=964.499 E(ANGL)=589.099 | | E(DIHE)=2236.928 E(IMPR)=167.832 E(VDW )=1109.086 E(ELEC)=-19923.696 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=27.920 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13040.418 E(kin)=1754.800 temperature=125.389 | | Etotal =-14795.217 grad(E)=18.238 E(BOND)=954.280 E(ANGL)=610.445 | | E(DIHE)=2235.621 E(IMPR)=169.749 E(VDW )=1067.841 E(ELEC)=-19867.137 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=27.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.825 E(kin)=14.461 temperature=1.033 | | Etotal =16.210 grad(E)=0.207 E(BOND)=9.918 E(ANGL)=12.381 | | E(DIHE)=2.976 E(IMPR)=4.871 E(VDW )=22.231 E(ELEC)=23.682 | | E(HARM)=0.000 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=1.589 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12946.004 E(kin)=1778.225 temperature=127.063 | | Etotal =-14724.229 grad(E)=18.461 E(BOND)=961.153 E(ANGL)=626.509 | | E(DIHE)=2235.324 E(IMPR)=175.169 E(VDW )=1035.289 E(ELEC)=-19790.886 | | E(HARM)=0.000 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=27.023 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.974 E(kin)=32.848 temperature=2.347 | | Etotal =102.508 grad(E)=0.385 E(BOND)=17.537 E(ANGL)=26.591 | | E(DIHE)=2.821 E(IMPR)=9.157 E(VDW )=37.385 E(ELEC)=85.387 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=1.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13078.142 E(kin)=1735.462 temperature=124.008 | | Etotal =-14813.604 grad(E)=18.287 E(BOND)=941.693 E(ANGL)=632.912 | | E(DIHE)=2238.428 E(IMPR)=172.642 E(VDW )=1148.663 E(ELEC)=-19985.999 | | E(HARM)=0.000 E(CDIH)=9.565 E(NCS )=0.000 E(NOE )=28.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13069.665 E(kin)=1751.143 temperature=125.128 | | Etotal =-14820.808 grad(E)=18.190 E(BOND)=948.447 E(ANGL)=606.251 | | E(DIHE)=2237.908 E(IMPR)=169.918 E(VDW )=1140.736 E(ELEC)=-19956.696 | | E(HARM)=0.000 E(CDIH)=6.568 E(NCS )=0.000 E(NOE )=26.061 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.437 E(kin)=9.819 temperature=0.702 | | Etotal =11.367 grad(E)=0.110 E(BOND)=10.410 E(ANGL)=12.587 | | E(DIHE)=2.790 E(IMPR)=4.330 E(VDW )=10.846 E(ELEC)=19.635 | | E(HARM)=0.000 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=2.333 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12987.225 E(kin)=1769.198 temperature=126.418 | | Etotal =-14756.422 grad(E)=18.371 E(BOND)=956.918 E(ANGL)=619.756 | | E(DIHE)=2236.185 E(IMPR)=173.418 E(VDW )=1070.438 E(ELEC)=-19846.156 | | E(HARM)=0.000 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=26.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.156 E(kin)=30.240 temperature=2.161 | | Etotal =95.505 grad(E)=0.345 E(BOND)=16.644 E(ANGL)=24.807 | | E(DIHE)=3.063 E(IMPR)=8.263 E(VDW )=58.668 E(ELEC)=105.350 | | E(HARM)=0.000 E(CDIH)=1.601 E(NCS )=0.000 E(NOE )=1.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13095.236 E(kin)=1751.522 temperature=125.155 | | Etotal =-14846.758 grad(E)=18.215 E(BOND)=947.756 E(ANGL)=615.245 | | E(DIHE)=2240.244 E(IMPR)=177.728 E(VDW )=1094.899 E(ELEC)=-19952.364 | | E(HARM)=0.000 E(CDIH)=7.229 E(NCS )=0.000 E(NOE )=22.505 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13081.486 E(kin)=1752.027 temperature=125.191 | | Etotal =-14833.513 grad(E)=18.154 E(BOND)=951.780 E(ANGL)=613.705 | | E(DIHE)=2237.920 E(IMPR)=168.768 E(VDW )=1146.612 E(ELEC)=-19984.077 | | E(HARM)=0.000 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=26.330 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.214 E(kin)=9.405 temperature=0.672 | | Etotal =12.266 grad(E)=0.163 E(BOND)=12.328 E(ANGL)=7.199 | | E(DIHE)=2.458 E(IMPR)=4.725 E(VDW )=20.931 E(ELEC)=15.803 | | E(HARM)=0.000 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=1.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13010.790 E(kin)=1764.905 temperature=126.112 | | Etotal =-14775.695 grad(E)=18.317 E(BOND)=955.633 E(ANGL)=618.243 | | E(DIHE)=2236.619 E(IMPR)=172.256 E(VDW )=1089.481 E(ELEC)=-19880.637 | | E(HARM)=0.000 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=26.609 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.627 E(kin)=27.627 temperature=1.974 | | Etotal =89.402 grad(E)=0.324 E(BOND)=15.834 E(ANGL)=21.940 | | E(DIHE)=3.019 E(IMPR)=7.800 E(VDW )=61.473 E(ELEC)=109.330 | | E(HARM)=0.000 E(CDIH)=1.521 E(NCS )=0.000 E(NOE )=1.915 | | 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] : 26.81929 -1.32154 -7.15612 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 4695 SELRPN: 849 atoms have been selected out of 4695 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 4695 SELRPN: 849 atoms have been selected out of 4695 SELRPN: 849 atoms have been selected out of 4695 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 95 atoms have been selected out of 4695 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 velocity [A/ps] : 0.00762 -0.01005 0.01192 ang. mom. [amu A/ps] : 143703.30558 -67117.61550 145684.28947 kin. ener. [Kcal/mol] : 0.08454 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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)=-13418.163 E(kin)=1406.117 temperature=100.474 | | Etotal =-14824.280 grad(E)=18.349 E(BOND)=947.756 E(ANGL)=637.723 | | E(DIHE)=2240.244 E(IMPR)=177.728 E(VDW )=1094.899 E(ELEC)=-19952.364 | | E(HARM)=0.000 E(CDIH)=7.229 E(NCS )=0.000 E(NOE )=22.505 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13791.467 E(kin)=1421.191 temperature=101.551 | | Etotal =-15212.658 grad(E)=16.163 E(BOND)=882.358 E(ANGL)=550.348 | | E(DIHE)=2229.119 E(IMPR)=143.622 E(VDW )=1148.835 E(ELEC)=-20202.312 | | E(HARM)=0.000 E(CDIH)=8.368 E(NCS )=0.000 E(NOE )=27.003 | | 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)=-13654.937 E(kin)=1444.661 temperature=103.228 | | Etotal =-15099.598 grad(E)=16.668 E(BOND)=893.050 E(ANGL)=553.676 | | E(DIHE)=2236.604 E(IMPR)=156.156 E(VDW )=1107.804 E(ELEC)=-20078.209 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=25.217 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.233 E(kin)=26.682 temperature=1.907 | | Etotal =95.413 grad(E)=0.434 E(BOND)=17.896 E(ANGL)=23.906 | | E(DIHE)=5.472 E(IMPR)=5.130 E(VDW )=23.114 E(ELEC)=76.684 | | E(HARM)=0.000 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=1.342 | | 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 621746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13838.988 E(kin)=1404.947 temperature=100.391 | | Etotal =-15243.935 grad(E)=16.193 E(BOND)=896.617 E(ANGL)=526.022 | | E(DIHE)=2231.194 E(IMPR)=148.167 E(VDW )=1170.538 E(ELEC)=-20249.257 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=26.950 | | 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)=-13817.463 E(kin)=1404.960 temperature=100.392 | | Etotal =-15222.423 grad(E)=16.229 E(BOND)=874.928 E(ANGL)=531.413 | | E(DIHE)=2228.772 E(IMPR)=146.765 E(VDW )=1177.108 E(ELEC)=-20213.734 | | E(HARM)=0.000 E(CDIH)=6.592 E(NCS )=0.000 E(NOE )=25.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.923 E(kin)=11.376 temperature=0.813 | | Etotal =18.995 grad(E)=0.148 E(BOND)=13.631 E(ANGL)=10.723 | | E(DIHE)=2.531 E(IMPR)=4.544 E(VDW )=12.543 E(ELEC)=12.881 | | E(HARM)=0.000 E(CDIH)=0.969 E(NCS )=0.000 E(NOE )=1.258 | | E(COUP)=0.000 E(CARB)=0.000 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)=-13736.200 E(kin)=1424.811 temperature=101.810 | | Etotal =-15161.011 grad(E)=16.449 E(BOND)=883.989 E(ANGL)=542.544 | | E(DIHE)=2232.688 E(IMPR)=151.461 E(VDW )=1142.456 E(ELEC)=-20145.971 | | E(HARM)=0.000 E(CDIH)=6.348 E(NCS )=0.000 E(NOE )=25.475 | | 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 100 steps ----------------------- | E(kin)+E(total)=115.130 E(kin)=28.543 temperature=2.040 | | Etotal =92.216 grad(E)=0.392 E(BOND)=18.307 E(ANGL)=21.614 | | E(DIHE)=5.789 E(IMPR)=6.748 E(VDW )=39.326 E(ELEC)=87.264 | | E(HARM)=0.000 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=1.326 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13833.092 E(kin)=1403.434 temperature=100.283 | | Etotal =-15236.527 grad(E)=16.039 E(BOND)=870.754 E(ANGL)=530.012 | | E(DIHE)=2234.904 E(IMPR)=139.354 E(VDW )=1136.356 E(ELEC)=-20181.926 | | E(HARM)=0.000 E(CDIH)=8.075 E(NCS )=0.000 E(NOE )=25.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13849.600 E(kin)=1398.522 temperature=99.932 | | Etotal =-15248.123 grad(E)=16.094 E(BOND)=874.072 E(ANGL)=522.213 | | E(DIHE)=2226.959 E(IMPR)=145.261 E(VDW )=1160.215 E(ELEC)=-20208.624 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=25.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.875 E(kin)=11.692 temperature=0.835 | | Etotal =14.530 grad(E)=0.108 E(BOND)=13.372 E(ANGL)=10.085 | | E(DIHE)=4.977 E(IMPR)=4.162 E(VDW )=12.864 E(ELEC)=23.900 | | E(HARM)=0.000 E(CDIH)=1.208 E(NCS )=0.000 E(NOE )=1.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13774.000 E(kin)=1416.048 temperature=101.184 | | Etotal =-15190.048 grad(E)=16.330 E(BOND)=880.683 E(ANGL)=535.767 | | E(DIHE)=2230.778 E(IMPR)=149.394 E(VDW )=1148.375 E(ELEC)=-20166.856 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=25.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.262 E(kin)=27.245 temperature=1.947 | | Etotal =86.173 grad(E)=0.366 E(BOND)=17.461 E(ANGL)=20.909 | | E(DIHE)=6.156 E(IMPR)=6.683 E(VDW )=34.004 E(ELEC)=78.354 | | E(HARM)=0.000 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=1.368 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13826.755 E(kin)=1385.478 temperature=99.000 | | Etotal =-15212.233 grad(E)=16.413 E(BOND)=881.045 E(ANGL)=533.453 | | E(DIHE)=2227.834 E(IMPR)=147.308 E(VDW )=1161.425 E(ELEC)=-20190.907 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=21.953 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13826.338 E(kin)=1398.789 temperature=99.951 | | Etotal =-15225.128 grad(E)=16.153 E(BOND)=873.109 E(ANGL)=530.502 | | E(DIHE)=2227.977 E(IMPR)=146.183 E(VDW )=1134.031 E(ELEC)=-20168.685 | | E(HARM)=0.000 E(CDIH)=5.244 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 50 steps ----------------------- | E(kin)+E(total)=3.088 E(kin)=9.342 temperature=0.667 | | Etotal =9.128 grad(E)=0.120 E(BOND)=9.759 E(ANGL)=9.462 | | E(DIHE)=3.589 E(IMPR)=3.500 E(VDW )=13.290 E(ELEC)=18.226 | | E(HARM)=0.000 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=2.419 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13787.085 E(kin)=1411.733 temperature=100.876 | | Etotal =-15198.818 grad(E)=16.286 E(BOND)=878.790 E(ANGL)=534.451 | | E(DIHE)=2230.078 E(IMPR)=148.591 E(VDW )=1144.789 E(ELEC)=-20167.313 | | E(HARM)=0.000 E(CDIH)=6.008 E(NCS )=0.000 E(NOE )=25.788 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.470 E(kin)=25.187 temperature=1.800 | | Etotal =76.295 grad(E)=0.332 E(BOND)=16.224 E(ANGL)=18.854 | | E(DIHE)=5.754 E(IMPR)=6.205 E(VDW )=30.821 E(ELEC)=68.470 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=1.744 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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 4695 SELRPN: 849 atoms have been selected out of 4695 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 4695 SELRPN: 849 atoms have been selected out of 4695 SELRPN: 849 atoms have been selected out of 4695 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 95 atoms have been selected out of 4695 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 velocity [A/ps] : -0.01500 0.00252 -0.01853 ang. mom. [amu A/ps] : -25799.80844 -16252.66282 23554.31449 kin. ener. [Kcal/mol] : 0.16116 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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)=-14160.147 E(kin)=1052.086 temperature=75.177 | | Etotal =-15212.233 grad(E)=16.413 E(BOND)=881.045 E(ANGL)=533.453 | | E(DIHE)=2227.834 E(IMPR)=147.308 E(VDW )=1161.425 E(ELEC)=-20190.907 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=21.953 | | 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 623287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14537.138 E(kin)=1056.927 temperature=75.523 | | Etotal =-15594.064 grad(E)=14.486 E(BOND)=796.265 E(ANGL)=446.949 | | E(DIHE)=2232.112 E(IMPR)=127.392 E(VDW )=1171.006 E(ELEC)=-20401.406 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=27.972 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14400.556 E(kin)=1095.342 temperature=78.268 | | Etotal =-15495.899 grad(E)=14.793 E(BOND)=808.790 E(ANGL)=477.620 | | E(DIHE)=2226.169 E(IMPR)=134.034 E(VDW )=1144.779 E(ELEC)=-20316.715 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=24.133 | | 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)=115.943 E(kin)=26.188 temperature=1.871 | | Etotal =94.960 grad(E)=0.412 E(BOND)=19.551 E(ANGL)=19.141 | | E(DIHE)=1.681 E(IMPR)=6.342 E(VDW )=12.479 E(ELEC)=74.543 | | E(HARM)=0.000 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=2.400 | | 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 623642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14612.161 E(kin)=1054.720 temperature=75.365 | | Etotal =-15666.882 grad(E)=14.137 E(BOND)=805.545 E(ANGL)=450.903 | | E(DIHE)=2226.617 E(IMPR)=117.949 E(VDW )=1220.796 E(ELEC)=-20517.441 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=22.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14580.106 E(kin)=1058.548 temperature=75.639 | | Etotal =-15638.654 grad(E)=14.202 E(BOND)=790.832 E(ANGL)=444.393 | | E(DIHE)=2228.407 E(IMPR)=128.686 E(VDW )=1200.567 E(ELEC)=-20461.215 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=24.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.420 E(kin)=9.373 temperature=0.670 | | Etotal =20.283 grad(E)=0.139 E(BOND)=18.732 E(ANGL)=9.617 | | E(DIHE)=2.196 E(IMPR)=5.272 E(VDW )=12.561 E(ELEC)=34.318 | | E(HARM)=0.000 E(CDIH)=1.103 E(NCS )=0.000 E(NOE )=2.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14490.331 E(kin)=1076.945 temperature=76.953 | | Etotal =-15567.276 grad(E)=14.497 E(BOND)=799.811 E(ANGL)=461.006 | | E(DIHE)=2227.288 E(IMPR)=131.360 E(VDW )=1172.673 E(ELEC)=-20388.965 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=24.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.431 E(kin)=26.931 temperature=1.924 | | Etotal =99.041 grad(E)=0.426 E(BOND)=21.147 E(ANGL)=22.482 | | E(DIHE)=2.253 E(IMPR)=6.415 E(VDW )=30.575 E(ELEC)=92.667 | | E(HARM)=0.000 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=2.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14602.454 E(kin)=1046.343 temperature=74.767 | | Etotal =-15648.797 grad(E)=14.231 E(BOND)=806.683 E(ANGL)=467.000 | | E(DIHE)=2221.407 E(IMPR)=126.772 E(VDW )=1209.425 E(ELEC)=-20510.631 | | E(HARM)=0.000 E(CDIH)=6.899 E(NCS )=0.000 E(NOE )=23.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14609.393 E(kin)=1048.261 temperature=74.904 | | Etotal =-15657.653 grad(E)=14.105 E(BOND)=790.303 E(ANGL)=448.901 | | E(DIHE)=2225.059 E(IMPR)=126.845 E(VDW )=1219.844 E(ELEC)=-20497.723 | | E(HARM)=0.000 E(CDIH)=5.610 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.251 E(kin)=7.518 temperature=0.537 | | Etotal =10.898 grad(E)=0.105 E(BOND)=15.969 E(ANGL)=7.256 | | E(DIHE)=2.248 E(IMPR)=5.620 E(VDW )=6.728 E(ELEC)=16.624 | | E(HARM)=0.000 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=1.585 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14530.018 E(kin)=1067.384 temperature=76.270 | | Etotal =-15597.402 grad(E)=14.367 E(BOND)=796.642 E(ANGL)=456.971 | | E(DIHE)=2226.545 E(IMPR)=129.855 E(VDW )=1188.397 E(ELEC)=-20425.218 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=23.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.742 E(kin)=26.176 temperature=1.870 | | Etotal =91.619 grad(E)=0.399 E(BOND)=20.080 E(ANGL)=19.674 | | E(DIHE)=2.485 E(IMPR)=6.519 E(VDW )=33.657 E(ELEC)=91.899 | | E(HARM)=0.000 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=2.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14593.463 E(kin)=1039.055 temperature=74.246 | | Etotal =-15632.518 grad(E)=14.240 E(BOND)=802.134 E(ANGL)=468.756 | | E(DIHE)=2229.922 E(IMPR)=142.272 E(VDW )=1206.809 E(ELEC)=-20511.324 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=24.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14598.201 E(kin)=1048.429 temperature=74.916 | | Etotal =-15646.630 grad(E)=14.129 E(BOND)=790.450 E(ANGL)=455.750 | | E(DIHE)=2227.068 E(IMPR)=132.647 E(VDW )=1182.870 E(ELEC)=-20465.056 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=24.727 | | 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)=3.091 E(kin)=7.626 temperature=0.545 | | Etotal =7.914 grad(E)=0.109 E(BOND)=18.854 E(ANGL)=7.638 | | E(DIHE)=2.579 E(IMPR)=4.295 E(VDW )=13.883 E(ELEC)=25.465 | | E(HARM)=0.000 E(CDIH)=0.800 E(NCS )=0.000 E(NOE )=1.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14547.064 E(kin)=1062.645 temperature=75.931 | | Etotal =-15609.709 grad(E)=14.307 E(BOND)=795.094 E(ANGL)=456.666 | | E(DIHE)=2226.676 E(IMPR)=130.553 E(VDW )=1187.015 E(ELEC)=-20435.177 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=24.149 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.674 E(kin)=24.409 temperature=1.744 | | Etotal =82.254 grad(E)=0.364 E(BOND)=19.962 E(ANGL)=17.469 | | E(DIHE)=2.519 E(IMPR)=6.160 E(VDW )=30.058 E(ELEC)=82.424 | | E(HARM)=0.000 E(CDIH)=1.116 E(NCS )=0.000 E(NOE )=2.067 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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 4695 SELRPN: 849 atoms have been selected out of 4695 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 4695 SELRPN: 849 atoms have been selected out of 4695 SELRPN: 849 atoms have been selected out of 4695 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 95 atoms have been selected out of 4695 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 velocity [A/ps] : 0.00463 -0.00526 -0.00684 ang. mom. [amu A/ps] : 22871.01266 20307.88096 -33135.88570 kin. ener. [Kcal/mol] : 0.02690 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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)=-14949.269 E(kin)=683.249 temperature=48.822 | | Etotal =-15632.518 grad(E)=14.240 E(BOND)=802.134 E(ANGL)=468.756 | | E(DIHE)=2229.922 E(IMPR)=142.272 E(VDW )=1206.809 E(ELEC)=-20511.324 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=24.843 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15310.399 E(kin)=717.988 temperature=51.304 | | Etotal =-16028.387 grad(E)=11.540 E(BOND)=707.517 E(ANGL)=380.522 | | E(DIHE)=2216.447 E(IMPR)=109.171 E(VDW )=1217.314 E(ELEC)=-20688.307 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=24.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15179.021 E(kin)=744.002 temperature=53.163 | | Etotal =-15923.023 grad(E)=12.114 E(BOND)=717.840 E(ANGL)=390.770 | | E(DIHE)=2223.147 E(IMPR)=117.914 E(VDW )=1176.867 E(ELEC)=-20578.909 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=24.986 | | 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)=109.752 E(kin)=26.816 temperature=1.916 | | Etotal =89.971 grad(E)=0.532 E(BOND)=16.893 E(ANGL)=19.637 | | E(DIHE)=4.596 E(IMPR)=4.847 E(VDW )=18.114 E(ELEC)=59.581 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=1.187 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15369.151 E(kin)=704.251 temperature=50.322 | | Etotal =-16073.401 grad(E)=11.319 E(BOND)=703.644 E(ANGL)=354.213 | | E(DIHE)=2222.735 E(IMPR)=99.833 E(VDW )=1289.669 E(ELEC)=-20769.737 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=23.155 | | 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)=-15345.420 E(kin)=706.524 temperature=50.485 | | Etotal =-16051.944 grad(E)=11.496 E(BOND)=700.028 E(ANGL)=368.638 | | E(DIHE)=2221.618 E(IMPR)=107.374 E(VDW )=1255.206 E(ELEC)=-20734.139 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=24.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.502 E(kin)=10.386 temperature=0.742 | | Etotal =16.100 grad(E)=0.259 E(BOND)=11.157 E(ANGL)=7.783 | | E(DIHE)=2.447 E(IMPR)=3.284 E(VDW )=21.717 E(ELEC)=32.605 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=0.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15262.221 E(kin)=725.263 temperature=51.824 | | Etotal =-15987.484 grad(E)=11.805 E(BOND)=708.934 E(ANGL)=379.704 | | E(DIHE)=2222.382 E(IMPR)=112.644 E(VDW )=1216.036 E(ELEC)=-20656.524 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=24.633 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.237 E(kin)=27.652 temperature=1.976 | | Etotal =91.280 grad(E)=0.520 E(BOND)=16.859 E(ANGL)=18.589 | | E(DIHE)=3.761 E(IMPR)=6.702 E(VDW )=43.978 E(ELEC)=91.272 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=1.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15365.873 E(kin)=711.567 temperature=50.845 | | Etotal =-16077.440 grad(E)=11.294 E(BOND)=687.148 E(ANGL)=369.301 | | E(DIHE)=2225.625 E(IMPR)=103.251 E(VDW )=1272.782 E(ELEC)=-20765.129 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=25.594 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15364.804 E(kin)=699.489 temperature=49.982 | | Etotal =-16064.293 grad(E)=11.420 E(BOND)=702.888 E(ANGL)=367.130 | | E(DIHE)=2224.120 E(IMPR)=106.699 E(VDW )=1283.451 E(ELEC)=-20775.041 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=21.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.595 E(kin)=7.027 temperature=0.502 | | Etotal =8.476 grad(E)=0.134 E(BOND)=11.109 E(ANGL)=8.080 | | E(DIHE)=1.673 E(IMPR)=3.517 E(VDW )=8.294 E(ELEC)=15.615 | | E(HARM)=0.000 E(CDIH)=0.700 E(NCS )=0.000 E(NOE )=1.368 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15296.415 E(kin)=716.672 temperature=51.210 | | Etotal =-16013.087 grad(E)=11.676 E(BOND)=706.919 E(ANGL)=375.513 | | E(DIHE)=2222.962 E(IMPR)=110.662 E(VDW )=1238.508 E(ELEC)=-20696.030 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=23.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.114 E(kin)=25.958 temperature=1.855 | | Etotal =83.004 grad(E)=0.468 E(BOND)=15.452 E(ANGL)=16.948 | | E(DIHE)=3.322 E(IMPR)=6.474 E(VDW )=48.190 E(ELEC)=93.576 | | E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=1.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15333.824 E(kin)=689.215 temperature=49.248 | | Etotal =-16023.039 grad(E)=11.775 E(BOND)=702.723 E(ANGL)=377.397 | | E(DIHE)=2225.343 E(IMPR)=108.887 E(VDW )=1252.539 E(ELEC)=-20714.951 | | E(HARM)=0.000 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=22.328 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15358.438 E(kin)=695.514 temperature=49.698 | | Etotal =-16053.952 grad(E)=11.455 E(BOND)=699.922 E(ANGL)=372.746 | | E(DIHE)=2224.328 E(IMPR)=106.152 E(VDW )=1234.913 E(ELEC)=-20719.145 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=23.119 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.650 E(kin)=5.971 temperature=0.427 | | Etotal =14.500 grad(E)=0.136 E(BOND)=9.160 E(ANGL)=6.219 | | E(DIHE)=1.267 E(IMPR)=3.326 E(VDW )=15.107 E(ELEC)=24.498 | | E(HARM)=0.000 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=1.378 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15311.921 E(kin)=711.382 temperature=50.832 | | Etotal =-16023.303 grad(E)=11.621 E(BOND)=705.170 E(ANGL)=374.821 | | E(DIHE)=2223.303 E(IMPR)=109.535 E(VDW )=1237.609 E(ELEC)=-20701.809 | | E(HARM)=0.000 E(CDIH)=4.484 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.060 E(kin)=24.459 temperature=1.748 | | Etotal =74.384 grad(E)=0.422 E(BOND)=14.464 E(ANGL)=15.051 | | E(DIHE)=3.004 E(IMPR)=6.166 E(VDW )=42.440 E(ELEC)=82.568 | | E(HARM)=0.000 E(CDIH)=0.818 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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 4695 SELRPN: 849 atoms have been selected out of 4695 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 4695 SELRPN: 849 atoms have been selected out of 4695 SELRPN: 849 atoms have been selected out of 4695 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 SELRPN: 4695 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 SELRPN: 5 atoms have been selected out of 4695 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 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 SELRPN: 7 atoms have been selected out of 4695 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 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 SELRPN: 6 atoms have been selected out of 4695 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 95 atoms have been selected out of 4695 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 SELRPN: 102 atoms have been selected out of 4695 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4695 atoms have been selected out of 4695 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= 14085 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 velocity [A/ps] : 0.00026 0.00590 -0.00314 ang. mom. [amu A/ps] : 25318.21489 -9832.12595 16161.53509 kin. ener. [Kcal/mol] : 0.01254 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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)=-15665.780 E(kin)=357.259 temperature=25.528 | | Etotal =-16023.039 grad(E)=11.775 E(BOND)=702.723 E(ANGL)=377.397 | | E(DIHE)=2225.343 E(IMPR)=108.887 E(VDW )=1252.539 E(ELEC)=-20714.951 | | E(HARM)=0.000 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=22.328 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16063.306 E(kin)=363.813 temperature=25.996 | | Etotal =-16427.119 grad(E)=8.175 E(BOND)=611.960 E(ANGL)=301.959 | | E(DIHE)=2217.562 E(IMPR)=86.712 E(VDW )=1291.884 E(ELEC)=-20963.758 | | E(HARM)=0.000 E(CDIH)=3.264 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15921.359 E(kin)=398.116 temperature=28.447 | | Etotal =-16319.475 grad(E)=8.809 E(BOND)=628.379 E(ANGL)=309.415 | | E(DIHE)=2221.666 E(IMPR)=92.377 E(VDW )=1236.237 E(ELEC)=-20833.316 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=22.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.756 E(kin)=27.404 temperature=1.958 | | Etotal =95.902 grad(E)=0.743 E(BOND)=14.594 E(ANGL)=18.879 | | E(DIHE)=2.080 E(IMPR)=3.132 E(VDW )=25.839 E(ELEC)=80.100 | | E(HARM)=0.000 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=0.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16102.255 E(kin)=350.396 temperature=25.038 | | Etotal =-16452.650 grad(E)=7.827 E(BOND)=615.933 E(ANGL)=284.269 | | E(DIHE)=2216.857 E(IMPR)=84.407 E(VDW )=1353.931 E(ELEC)=-21033.136 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=21.509 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16092.376 E(kin)=354.157 temperature=25.306 | | Etotal =-16446.533 grad(E)=7.916 E(BOND)=615.432 E(ANGL)=291.051 | | E(DIHE)=2218.705 E(IMPR)=86.894 E(VDW )=1322.886 E(ELEC)=-21007.575 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=22.083 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.169 E(kin)=7.768 temperature=0.555 | | Etotal =9.473 grad(E)=0.251 E(BOND)=5.262 E(ANGL)=5.727 | | E(DIHE)=1.569 E(IMPR)=1.627 E(VDW )=16.147 E(ELEC)=15.924 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=0.997 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16006.868 E(kin)=376.136 temperature=26.877 | | Etotal =-16383.004 grad(E)=8.363 E(BOND)=621.905 E(ANGL)=300.233 | | E(DIHE)=2220.185 E(IMPR)=89.635 E(VDW )=1279.562 E(ELEC)=-20920.445 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=22.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.062 E(kin)=29.812 temperature=2.130 | | Etotal =93.163 grad(E)=0.712 E(BOND)=12.738 E(ANGL)=16.701 | | E(DIHE)=2.363 E(IMPR)=3.707 E(VDW )=48.386 E(ELEC)=104.529 | | E(HARM)=0.000 E(CDIH)=0.627 E(NCS )=0.000 E(NOE )=0.768 | | 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 629873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16102.315 E(kin)=354.530 temperature=25.333 | | Etotal =-16456.845 grad(E)=7.630 E(BOND)=608.391 E(ANGL)=286.011 | | E(DIHE)=2212.909 E(IMPR)=87.606 E(VDW )=1300.731 E(ELEC)=-20980.081 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=23.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16103.670 E(kin)=349.895 temperature=25.002 | | Etotal =-16453.565 grad(E)=7.857 E(BOND)=612.650 E(ANGL)=287.297 | | E(DIHE)=2215.143 E(IMPR)=85.741 E(VDW )=1329.912 E(ELEC)=-21011.157 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=22.848 | | 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 50 steps ----------------------- | E(kin)+E(total)=0.826 E(kin)=4.689 temperature=0.335 | | Etotal =4.666 grad(E)=0.149 E(BOND)=4.523 E(ANGL)=4.135 | | E(DIHE)=1.751 E(IMPR)=2.143 E(VDW )=13.073 E(ELEC)=15.955 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=0.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16039.135 E(kin)=367.389 temperature=26.252 | | Etotal =-16406.524 grad(E)=8.194 E(BOND)=618.820 E(ANGL)=295.921 | | E(DIHE)=2218.505 E(IMPR)=88.337 E(VDW )=1296.345 E(ELEC)=-20950.682 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=22.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.132 E(kin)=27.438 temperature=1.961 | | Etotal =83.066 grad(E)=0.634 E(BOND)=11.577 E(ANGL)=15.127 | | E(DIHE)=3.224 E(IMPR)=3.750 E(VDW )=46.702 E(ELEC)=95.905 | | E(HARM)=0.000 E(CDIH)=0.553 E(NCS )=0.000 E(NOE )=0.880 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16074.722 E(kin)=337.790 temperature=24.137 | | Etotal =-16412.512 grad(E)=8.246 E(BOND)=619.728 E(ANGL)=298.660 | | E(DIHE)=2214.834 E(IMPR)=96.369 E(VDW )=1271.366 E(ELEC)=-20941.091 | | E(HARM)=0.000 E(CDIH)=3.581 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16090.151 E(kin)=346.375 temperature=24.750 | | Etotal =-16436.526 grad(E)=7.931 E(BOND)=613.290 E(ANGL)=290.257 | | E(DIHE)=2213.726 E(IMPR)=90.283 E(VDW )=1279.358 E(ELEC)=-20950.726 | | E(HARM)=0.000 E(CDIH)=3.714 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.690 E(kin)=3.920 temperature=0.280 | | Etotal =9.362 grad(E)=0.102 E(BOND)=4.253 E(ANGL)=4.165 | | E(DIHE)=1.121 E(IMPR)=2.180 E(VDW )=8.951 E(ELEC)=12.804 | | E(HARM)=0.000 E(CDIH)=0.390 E(NCS )=0.000 E(NOE )=0.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16051.889 E(kin)=362.136 temperature=25.876 | | Etotal =-16414.025 grad(E)=8.128 E(BOND)=617.438 E(ANGL)=294.505 | | E(DIHE)=2217.310 E(IMPR)=88.824 E(VDW )=1292.098 E(ELEC)=-20950.693 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=22.641 | | 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 200 steps ----------------------- | E(kin)+E(total)=96.292 E(kin)=25.520 temperature=1.824 | | Etotal =73.250 grad(E)=0.563 E(BOND)=10.525 E(ANGL)=13.490 | | E(DIHE)=3.520 E(IMPR)=3.528 E(VDW )=41.352 E(ELEC)=83.302 | | E(HARM)=0.000 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=1.005 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.81929 -1.32154 -7.15612 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= 14085 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16412.512 grad(E)=8.246 E(BOND)=619.728 E(ANGL)=298.660 | | E(DIHE)=2214.834 E(IMPR)=96.369 E(VDW )=1271.366 E(ELEC)=-20941.091 | | E(HARM)=0.000 E(CDIH)=3.581 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16420.600 grad(E)=7.933 E(BOND)=616.088 E(ANGL)=295.372 | | E(DIHE)=2214.815 E(IMPR)=95.417 E(VDW )=1271.270 E(ELEC)=-20941.156 | | E(HARM)=0.000 E(CDIH)=3.552 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16479.203 grad(E)=5.452 E(BOND)=588.440 E(ANGL)=271.907 | | E(DIHE)=2214.703 E(IMPR)=89.610 E(VDW )=1270.495 E(ELEC)=-20941.747 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=24.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16520.302 grad(E)=5.091 E(BOND)=561.908 E(ANGL)=257.429 | | E(DIHE)=2214.749 E(IMPR)=91.680 E(VDW )=1269.524 E(ELEC)=-20942.815 | | E(HARM)=0.000 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=24.097 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16532.926 grad(E)=7.717 E(BOND)=544.128 E(ANGL)=254.485 | | E(DIHE)=2214.311 E(IMPR)=104.306 E(VDW )=1267.894 E(ELEC)=-20945.007 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=24.008 | | E(COUP)=0.000 E(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 =-16544.573 grad(E)=4.058 E(BOND)=548.908 E(ANGL)=254.705 | | E(DIHE)=2214.442 E(IMPR)=85.926 E(VDW )=1268.508 E(ELEC)=-20944.110 | | E(HARM)=0.000 E(CDIH)=3.007 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16568.060 grad(E)=2.493 E(BOND)=538.533 E(ANGL)=248.901 | | E(DIHE)=2214.238 E(IMPR)=81.636 E(VDW )=1267.495 E(ELEC)=-20945.723 | | E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=23.920 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16576.891 grad(E)=2.741 E(BOND)=535.231 E(ANGL)=245.847 | | E(DIHE)=2214.163 E(IMPR)=82.072 E(VDW )=1266.549 E(ELEC)=-20947.487 | | E(HARM)=0.000 E(CDIH)=2.933 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16587.754 grad(E)=3.371 E(BOND)=532.437 E(ANGL)=242.344 | | E(DIHE)=2213.909 E(IMPR)=81.909 E(VDW )=1265.366 E(ELEC)=-20950.221 | | E(HARM)=0.000 E(CDIH)=2.951 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16588.561 grad(E)=2.608 E(BOND)=532.461 E(ANGL)=242.705 | | E(DIHE)=2213.926 E(IMPR)=79.866 E(VDW )=1265.593 E(ELEC)=-20949.651 | | E(HARM)=0.000 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=23.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16600.179 grad(E)=2.737 E(BOND)=529.971 E(ANGL)=239.762 | | E(DIHE)=2214.101 E(IMPR)=79.058 E(VDW )=1264.241 E(ELEC)=-20953.699 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=23.347 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16600.295 grad(E)=3.026 E(BOND)=529.958 E(ANGL)=239.582 | | E(DIHE)=2214.125 E(IMPR)=79.704 E(VDW )=1264.104 E(ELEC)=-20954.146 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=23.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16613.449 grad(E)=2.371 E(BOND)=529.550 E(ANGL)=237.189 | | E(DIHE)=2214.170 E(IMPR)=77.118 E(VDW )=1262.491 E(ELEC)=-20960.153 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=23.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16613.645 grad(E)=2.666 E(BOND)=529.876 E(ANGL)=237.101 | | E(DIHE)=2214.189 E(IMPR)=77.706 E(VDW )=1262.295 E(ELEC)=-20960.978 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=23.034 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16622.733 grad(E)=2.792 E(BOND)=530.161 E(ANGL)=234.966 | | E(DIHE)=2213.847 E(IMPR)=78.484 E(VDW )=1260.850 E(ELEC)=-20966.951 | | E(HARM)=0.000 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=22.874 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16622.872 grad(E)=2.470 E(BOND)=529.932 E(ANGL)=235.069 | | E(DIHE)=2213.880 E(IMPR)=77.629 E(VDW )=1260.991 E(ELEC)=-20966.302 | | E(HARM)=0.000 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=22.889 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16633.872 grad(E)=1.741 E(BOND)=529.927 E(ANGL)=232.906 | | E(DIHE)=2213.576 E(IMPR)=75.760 E(VDW )=1259.620 E(ELEC)=-20971.449 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=22.817 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-16635.826 grad(E)=2.373 E(BOND)=531.448 E(ANGL)=232.434 | | E(DIHE)=2213.451 E(IMPR)=76.902 E(VDW )=1258.881 E(ELEC)=-20974.692 | | E(HARM)=0.000 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=22.787 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16650.883 grad(E)=1.803 E(BOND)=531.363 E(ANGL)=230.992 | | E(DIHE)=2213.049 E(IMPR)=75.246 E(VDW )=1256.726 E(ELEC)=-20983.890 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=22.743 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-16651.960 grad(E)=2.286 E(BOND)=532.653 E(ANGL)=231.533 | | E(DIHE)=2212.942 E(IMPR)=76.194 E(VDW )=1256.139 E(ELEC)=-20987.069 | | E(HARM)=0.000 E(CDIH)=2.908 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-16658.879 grad(E)=4.218 E(BOND)=535.711 E(ANGL)=230.186 | | E(DIHE)=2212.493 E(IMPR)=81.917 E(VDW )=1254.018 E(ELEC)=-20998.834 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=22.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16661.689 grad(E)=2.625 E(BOND)=533.268 E(ANGL)=230.053 | | E(DIHE)=2212.622 E(IMPR)=76.881 E(VDW )=1254.611 E(ELEC)=-20994.739 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=22.680 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16668.500 grad(E)=2.374 E(BOND)=536.486 E(ANGL)=228.627 | | E(DIHE)=2212.526 E(IMPR)=76.784 E(VDW )=1253.546 E(ELEC)=-21002.064 | | E(HARM)=0.000 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=22.577 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16669.173 grad(E)=1.723 E(BOND)=535.192 E(ANGL)=228.689 | | E(DIHE)=2212.540 E(IMPR)=75.461 E(VDW )=1253.737 E(ELEC)=-21000.381 | | E(HARM)=0.000 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=22.598 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16673.945 grad(E)=1.278 E(BOND)=534.527 E(ANGL)=227.656 | | E(DIHE)=2212.670 E(IMPR)=74.599 E(VDW )=1253.383 E(ELEC)=-21002.306 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=22.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16675.366 grad(E)=1.872 E(BOND)=534.765 E(ANGL)=227.167 | | E(DIHE)=2212.812 E(IMPR)=75.352 E(VDW )=1253.126 E(ELEC)=-21004.070 | | E(HARM)=0.000 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=22.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-16680.322 grad(E)=2.482 E(BOND)=533.848 E(ANGL)=226.603 | | E(DIHE)=2212.954 E(IMPR)=75.725 E(VDW )=1252.852 E(ELEC)=-21007.629 | | E(HARM)=0.000 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=22.301 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16680.528 grad(E)=2.045 E(BOND)=533.825 E(ANGL)=226.585 | | E(DIHE)=2212.926 E(IMPR)=74.952 E(VDW )=1252.876 E(ELEC)=-21007.039 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=22.326 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16687.083 grad(E)=1.551 E(BOND)=532.268 E(ANGL)=226.555 | | E(DIHE)=2212.866 E(IMPR)=73.664 E(VDW )=1252.898 E(ELEC)=-21010.552 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=22.217 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-16687.598 grad(E)=1.984 E(BOND)=532.141 E(ANGL)=226.854 | | E(DIHE)=2212.867 E(IMPR)=74.240 E(VDW )=1252.966 E(ELEC)=-21011.845 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=22.180 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16693.225 grad(E)=2.084 E(BOND)=530.911 E(ANGL)=227.089 | | E(DIHE)=2212.727 E(IMPR)=74.355 E(VDW )=1253.530 E(ELEC)=-21016.955 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=22.107 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16693.363 grad(E)=1.786 E(BOND)=530.877 E(ANGL)=226.955 | | E(DIHE)=2212.740 E(IMPR)=73.787 E(VDW )=1253.430 E(ELEC)=-21016.274 | | E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=22.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16698.125 grad(E)=1.326 E(BOND)=530.272 E(ANGL)=226.267 | | E(DIHE)=2212.746 E(IMPR)=72.914 E(VDW )=1254.072 E(ELEC)=-21019.564 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=22.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16698.127 grad(E)=1.352 E(BOND)=530.286 E(ANGL)=226.267 | | E(DIHE)=2212.747 E(IMPR)=72.948 E(VDW )=1254.087 E(ELEC)=-21019.631 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=22.122 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16701.984 grad(E)=0.979 E(BOND)=529.663 E(ANGL)=225.507 | | E(DIHE)=2212.547 E(IMPR)=72.128 E(VDW )=1254.613 E(ELEC)=-21021.661 | | E(HARM)=0.000 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=22.170 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16702.772 grad(E)=1.368 E(BOND)=529.777 E(ANGL)=225.336 | | E(DIHE)=2212.427 E(IMPR)=72.464 E(VDW )=1255.030 E(ELEC)=-21023.078 | | E(HARM)=0.000 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=22.208 | | 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= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-16708.451 grad(E)=1.456 E(BOND)=530.020 E(ANGL)=224.379 | | E(DIHE)=2212.039 E(IMPR)=72.566 E(VDW )=1256.219 E(ELEC)=-21028.996 | | E(HARM)=0.000 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=22.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-16708.748 grad(E)=1.832 E(BOND)=530.507 E(ANGL)=224.370 | | E(DIHE)=2211.942 E(IMPR)=73.162 E(VDW )=1256.608 E(ELEC)=-21030.684 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=22.336 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-16710.415 grad(E)=2.967 E(BOND)=533.022 E(ANGL)=224.848 | | E(DIHE)=2211.636 E(IMPR)=75.737 E(VDW )=1258.677 E(ELEC)=-21039.825 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=22.421 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-16712.220 grad(E)=1.544 E(BOND)=531.625 E(ANGL)=224.435 | | E(DIHE)=2211.752 E(IMPR)=72.795 E(VDW )=1257.754 E(ELEC)=-21036.004 | | E(HARM)=0.000 E(CDIH)=3.040 E(NCS )=0.000 E(NOE )=22.383 | | 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= 41 ------ stepsize= 0.0001 ----------------------- | Etotal =-16716.050 grad(E)=1.094 E(BOND)=531.689 E(ANGL)=224.091 | | E(DIHE)=2211.697 E(IMPR)=72.409 E(VDW )=1258.711 E(ELEC)=-21040.121 | | E(HARM)=0.000 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=22.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-16717.726 grad(E)=1.529 E(BOND)=532.778 E(ANGL)=224.274 | | E(DIHE)=2211.657 E(IMPR)=73.165 E(VDW )=1260.005 E(ELEC)=-21045.173 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=22.365 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-16719.816 grad(E)=2.853 E(BOND)=532.946 E(ANGL)=224.211 | | E(DIHE)=2211.713 E(IMPR)=75.416 E(VDW )=1262.850 E(ELEC)=-21052.473 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=22.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-16721.072 grad(E)=1.671 E(BOND)=532.535 E(ANGL)=224.039 | | E(DIHE)=2211.679 E(IMPR)=73.131 E(VDW )=1261.719 E(ELEC)=-21049.708 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=22.330 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16724.877 grad(E)=1.188 E(BOND)=532.006 E(ANGL)=223.747 | | E(DIHE)=2211.734 E(IMPR)=72.294 E(VDW )=1263.645 E(ELEC)=-21053.751 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=22.301 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-16724.950 grad(E)=1.351 E(BOND)=532.058 E(ANGL)=223.781 | | E(DIHE)=2211.747 E(IMPR)=72.449 E(VDW )=1263.967 E(ELEC)=-21054.390 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=22.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-16728.164 grad(E)=1.013 E(BOND)=531.798 E(ANGL)=223.125 | | E(DIHE)=2211.695 E(IMPR)=72.115 E(VDW )=1265.481 E(ELEC)=-21057.819 | | E(HARM)=0.000 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=22.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-16728.414 grad(E)=1.293 E(BOND)=531.935 E(ANGL)=223.026 | | E(DIHE)=2211.684 E(IMPR)=72.504 E(VDW )=1266.063 E(ELEC)=-21059.073 | | E(HARM)=0.000 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=22.289 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-16730.948 grad(E)=1.500 E(BOND)=532.165 E(ANGL)=222.492 | | E(DIHE)=2211.582 E(IMPR)=73.037 E(VDW )=1268.109 E(ELEC)=-21063.836 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=22.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-16731.055 grad(E)=1.230 E(BOND)=532.017 E(ANGL)=222.502 | | E(DIHE)=2211.595 E(IMPR)=72.624 E(VDW )=1267.755 E(ELEC)=-21063.040 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=22.279 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-16734.118 grad(E)=0.936 E(BOND)=531.819 E(ANGL)=222.078 | | E(DIHE)=2211.727 E(IMPR)=72.263 E(VDW )=1269.231 E(ELEC)=-21066.690 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=22.264 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-16734.381 grad(E)=1.210 E(BOND)=531.981 E(ANGL)=222.083 | | E(DIHE)=2211.789 E(IMPR)=72.596 E(VDW )=1269.836 E(ELEC)=-21068.113 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=22.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-16737.844 grad(E)=1.294 E(BOND)=530.958 E(ANGL)=221.704 | | E(DIHE)=2211.972 E(IMPR)=72.254 E(VDW )=1271.836 E(ELEC)=-21071.821 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=22.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-16737.864 grad(E)=1.396 E(BOND)=530.949 E(ANGL)=221.721 | | E(DIHE)=2211.989 E(IMPR)=72.354 E(VDW )=1272.007 E(ELEC)=-21072.120 | | E(HARM)=0.000 E(CDIH)=3.029 E(NCS )=0.000 E(NOE )=22.209 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-16738.483 grad(E)=2.310 E(BOND)=530.645 E(ANGL)=221.426 | | E(DIHE)=2211.989 E(IMPR)=73.614 E(VDW )=1274.302 E(ELEC)=-21075.596 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=22.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-16739.775 grad(E)=1.100 E(BOND)=530.549 E(ANGL)=221.405 | | E(DIHE)=2211.983 E(IMPR)=71.904 E(VDW )=1273.239 E(ELEC)=-21074.032 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=22.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-16741.539 grad(E)=0.758 E(BOND)=530.154 E(ANGL)=220.893 | | E(DIHE)=2211.966 E(IMPR)=71.498 E(VDW )=1274.038 E(ELEC)=-21075.285 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=22.145 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-16742.081 grad(E)=1.046 E(BOND)=530.099 E(ANGL)=220.612 | | E(DIHE)=2211.958 E(IMPR)=71.671 E(VDW )=1274.815 E(ELEC)=-21076.461 | | E(HARM)=0.000 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=22.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-16743.713 grad(E)=1.385 E(BOND)=530.252 E(ANGL)=220.302 | | E(DIHE)=2212.191 E(IMPR)=71.639 E(VDW )=1276.305 E(ELEC)=-21079.642 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=22.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-16743.795 grad(E)=1.122 E(BOND)=530.157 E(ANGL)=220.310 | | E(DIHE)=2212.147 E(IMPR)=71.399 E(VDW )=1276.032 E(ELEC)=-21079.074 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=22.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16745.734 grad(E)=0.933 E(BOND)=530.591 E(ANGL)=220.116 | | E(DIHE)=2212.258 E(IMPR)=71.164 E(VDW )=1277.296 E(ELEC)=-21082.345 | | E(HARM)=0.000 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=22.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-16745.768 grad(E)=1.060 E(BOND)=530.712 E(ANGL)=220.124 | | E(DIHE)=2212.277 E(IMPR)=71.286 E(VDW )=1277.494 E(ELEC)=-21082.841 | | E(HARM)=0.000 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=22.083 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16748.065 grad(E)=0.824 E(BOND)=531.326 E(ANGL)=220.047 | | E(DIHE)=2212.106 E(IMPR)=70.942 E(VDW )=1278.784 E(ELEC)=-21086.423 | | E(HARM)=0.000 E(CDIH)=3.059 E(NCS )=0.000 E(NOE )=22.093 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-16748.294 grad(E)=1.088 E(BOND)=531.784 E(ANGL)=220.153 | | E(DIHE)=2212.044 E(IMPR)=71.178 E(VDW )=1279.364 E(ELEC)=-21087.964 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=22.099 | | 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= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-16750.004 grad(E)=1.524 E(BOND)=532.687 E(ANGL)=219.856 | | E(DIHE)=2211.739 E(IMPR)=71.948 E(VDW )=1281.308 E(ELEC)=-21092.781 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=22.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-16750.204 grad(E)=1.121 E(BOND)=532.349 E(ANGL)=219.844 | | E(DIHE)=2211.809 E(IMPR)=71.370 E(VDW )=1280.818 E(ELEC)=-21091.607 | | E(HARM)=0.000 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=22.107 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-16752.126 grad(E)=0.897 E(BOND)=532.929 E(ANGL)=219.542 | | E(DIHE)=2211.694 E(IMPR)=71.206 E(VDW )=1282.389 E(ELEC)=-21095.166 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=22.109 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-16752.127 grad(E)=0.904 E(BOND)=532.936 E(ANGL)=219.542 | | E(DIHE)=2211.693 E(IMPR)=71.212 E(VDW )=1282.401 E(ELEC)=-21095.191 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=22.109 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16753.813 grad(E)=0.759 E(BOND)=533.084 E(ANGL)=219.350 | | E(DIHE)=2211.769 E(IMPR)=71.018 E(VDW )=1283.564 E(ELEC)=-21097.801 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=22.098 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-16754.035 grad(E)=1.055 E(BOND)=533.332 E(ANGL)=219.365 | | E(DIHE)=2211.813 E(IMPR)=71.251 E(VDW )=1284.186 E(ELEC)=-21099.152 | | E(HARM)=0.000 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=22.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16755.377 grad(E)=1.230 E(BOND)=534.070 E(ANGL)=219.704 | | E(DIHE)=2211.844 E(IMPR)=71.305 E(VDW )=1286.125 E(ELEC)=-21103.537 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=22.092 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-16755.507 grad(E)=0.920 E(BOND)=533.820 E(ANGL)=219.571 | | E(DIHE)=2211.834 E(IMPR)=71.010 E(VDW )=1285.671 E(ELEC)=-21102.535 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=22.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16757.072 grad(E)=0.695 E(BOND)=533.755 E(ANGL)=219.758 | | E(DIHE)=2211.770 E(IMPR)=70.594 E(VDW )=1286.822 E(ELEC)=-21104.948 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=22.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-16757.341 grad(E)=0.972 E(BOND)=533.922 E(ANGL)=219.992 | | E(DIHE)=2211.737 E(IMPR)=70.678 E(VDW )=1287.558 E(ELEC)=-21106.445 | | E(HARM)=0.000 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=22.092 | | 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= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-16757.931 grad(E)=1.772 E(BOND)=533.365 E(ANGL)=220.107 | | E(DIHE)=2211.737 E(IMPR)=71.322 E(VDW )=1289.606 E(ELEC)=-21109.404 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=22.103 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-16758.434 grad(E)=0.980 E(BOND)=533.487 E(ANGL)=219.998 | | E(DIHE)=2211.735 E(IMPR)=70.507 E(VDW )=1288.764 E(ELEC)=-21108.210 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=22.098 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16759.986 grad(E)=0.627 E(BOND)=532.585 E(ANGL)=219.728 | | E(DIHE)=2211.791 E(IMPR)=70.095 E(VDW )=1290.069 E(ELEC)=-21109.571 | | E(HARM)=0.000 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=22.110 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-16760.318 grad(E)=0.812 E(BOND)=532.177 E(ANGL)=219.685 | | E(DIHE)=2211.839 E(IMPR)=70.145 E(VDW )=1291.040 E(ELEC)=-21110.551 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=22.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-16761.901 grad(E)=0.706 E(BOND)=531.640 E(ANGL)=219.504 | | E(DIHE)=2211.802 E(IMPR)=70.002 E(VDW )=1292.663 E(ELEC)=-21112.818 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=22.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-16761.984 grad(E)=0.877 E(BOND)=531.599 E(ANGL)=219.522 | | E(DIHE)=2211.797 E(IMPR)=70.129 E(VDW )=1293.139 E(ELEC)=-21113.465 | | E(HARM)=0.000 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=22.145 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-16762.542 grad(E)=1.559 E(BOND)=531.973 E(ANGL)=219.558 | | E(DIHE)=2211.725 E(IMPR)=71.088 E(VDW )=1295.192 E(ELEC)=-21117.373 | | E(HARM)=0.000 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=22.141 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-16762.984 grad(E)=0.869 E(BOND)=531.722 E(ANGL)=219.474 | | E(DIHE)=2211.750 E(IMPR)=70.232 E(VDW )=1294.360 E(ELEC)=-21115.814 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=22.142 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16764.184 grad(E)=0.622 E(BOND)=531.951 E(ANGL)=219.366 | | E(DIHE)=2211.771 E(IMPR)=70.187 E(VDW )=1295.561 E(ELEC)=-21118.316 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=22.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-16764.247 grad(E)=0.760 E(BOND)=532.087 E(ANGL)=219.378 | | E(DIHE)=2211.781 E(IMPR)=70.328 E(VDW )=1295.912 E(ELEC)=-21119.031 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=22.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16765.441 grad(E)=0.703 E(BOND)=532.058 E(ANGL)=219.119 | | E(DIHE)=2211.765 E(IMPR)=70.183 E(VDW )=1297.211 E(ELEC)=-21121.016 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=22.072 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-16765.510 grad(E)=0.888 E(BOND)=532.123 E(ANGL)=219.086 | | E(DIHE)=2211.763 E(IMPR)=70.300 E(VDW )=1297.616 E(ELEC)=-21121.623 | | E(HARM)=0.000 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=22.061 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16766.402 grad(E)=1.133 E(BOND)=532.357 E(ANGL)=218.783 | | E(DIHE)=2211.835 E(IMPR)=70.420 E(VDW )=1299.432 E(ELEC)=-21124.382 | | E(HARM)=0.000 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=22.028 | | 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= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-16766.486 grad(E)=0.853 E(BOND)=532.259 E(ANGL)=218.822 | | E(DIHE)=2211.817 E(IMPR)=70.190 E(VDW )=1299.014 E(ELEC)=-21123.756 | | E(HARM)=0.000 E(CDIH)=3.133 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16767.694 grad(E)=0.638 E(BOND)=532.551 E(ANGL)=218.617 | | E(DIHE)=2211.908 E(IMPR)=69.898 E(VDW )=1300.342 E(ELEC)=-21126.173 | | E(HARM)=0.000 E(CDIH)=3.135 E(NCS )=0.000 E(NOE )=22.028 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-16767.852 grad(E)=0.860 E(BOND)=532.824 E(ANGL)=218.590 | | E(DIHE)=2211.960 E(IMPR)=69.985 E(VDW )=1301.038 E(ELEC)=-21127.412 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=22.025 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-16768.692 grad(E)=1.139 E(BOND)=533.649 E(ANGL)=218.858 | | E(DIHE)=2211.894 E(IMPR)=70.024 E(VDW )=1303.205 E(ELEC)=-21131.567 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=22.023 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-16768.838 grad(E)=0.787 E(BOND)=533.362 E(ANGL)=218.744 | | E(DIHE)=2211.911 E(IMPR)=69.744 E(VDW )=1302.595 E(ELEC)=-21130.415 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=22.023 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16769.995 grad(E)=0.504 E(BOND)=533.604 E(ANGL)=219.012 | | E(DIHE)=2211.813 E(IMPR)=69.342 E(VDW )=1303.945 E(ELEC)=-21132.961 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=22.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-16770.227 grad(E)=0.653 E(BOND)=533.975 E(ANGL)=219.319 | | E(DIHE)=2211.752 E(IMPR)=69.269 E(VDW )=1304.894 E(ELEC)=-21134.714 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=22.010 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-16771.404 grad(E)=0.668 E(BOND)=533.477 E(ANGL)=219.143 | | E(DIHE)=2211.811 E(IMPR)=69.107 E(VDW )=1306.589 E(ELEC)=-21136.640 | | E(HARM)=0.000 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=21.971 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-16771.468 grad(E)=0.842 E(BOND)=533.420 E(ANGL)=219.150 | | E(DIHE)=2211.833 E(IMPR)=69.174 E(VDW )=1307.095 E(ELEC)=-21137.202 | | E(HARM)=0.000 E(CDIH)=3.102 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16772.069 grad(E)=1.247 E(BOND)=533.089 E(ANGL)=218.865 | | E(DIHE)=2211.809 E(IMPR)=69.541 E(VDW )=1309.401 E(ELEC)=-21139.719 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=21.911 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-16772.287 grad(E)=0.772 E(BOND)=533.142 E(ANGL)=218.920 | | E(DIHE)=2211.814 E(IMPR)=69.111 E(VDW )=1308.608 E(ELEC)=-21138.865 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=21.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16773.300 grad(E)=0.536 E(BOND)=532.935 E(ANGL)=218.740 | | E(DIHE)=2211.738 E(IMPR)=68.972 E(VDW )=1309.912 E(ELEC)=-21140.605 | | E(HARM)=0.000 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=21.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-16773.583 grad(E)=0.743 E(BOND)=532.939 E(ANGL)=218.698 | | E(DIHE)=2211.681 E(IMPR)=69.109 E(VDW )=1311.073 E(ELEC)=-21142.123 | | E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=21.882 | | 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= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-16774.301 grad(E)=1.147 E(BOND)=532.957 E(ANGL)=218.713 | | E(DIHE)=2211.788 E(IMPR)=69.465 E(VDW )=1313.337 E(ELEC)=-21145.604 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=21.850 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-16774.438 grad(E)=0.792 E(BOND)=532.888 E(ANGL)=218.668 | | E(DIHE)=2211.754 E(IMPR)=69.140 E(VDW )=1312.683 E(ELEC)=-21144.611 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=21.859 | | E(COUP)=0.000 E(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 =-16775.180 grad(E)=0.770 E(BOND)=532.853 E(ANGL)=218.630 | | E(DIHE)=2211.875 E(IMPR)=69.230 E(VDW )=1314.256 E(ELEC)=-21147.005 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=21.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-16775.194 grad(E)=0.674 E(BOND)=532.837 E(ANGL)=218.622 | | E(DIHE)=2211.860 E(IMPR)=69.155 E(VDW )=1314.070 E(ELEC)=-21146.727 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=21.842 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16775.966 grad(E)=0.485 E(BOND)=532.712 E(ANGL)=218.520 | | E(DIHE)=2211.872 E(IMPR)=69.032 E(VDW )=1315.019 E(ELEC)=-21148.075 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=21.833 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-16776.120 grad(E)=0.673 E(BOND)=532.727 E(ANGL)=218.518 | | E(DIHE)=2211.886 E(IMPR)=69.133 E(VDW )=1315.681 E(ELEC)=-21149.001 | | E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=21.829 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-16776.797 grad(E)=0.915 E(BOND)=532.835 E(ANGL)=218.224 | | E(DIHE)=2211.931 E(IMPR)=69.453 E(VDW )=1317.215 E(ELEC)=-21151.451 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=21.825 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-16776.848 grad(E)=0.711 E(BOND)=532.778 E(ANGL)=218.262 | | E(DIHE)=2211.920 E(IMPR)=69.259 E(VDW )=1316.891 E(ELEC)=-21150.940 | | E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=21.825 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16777.762 grad(E)=0.508 E(BOND)=533.029 E(ANGL)=218.035 | | E(DIHE)=2211.914 E(IMPR)=69.114 E(VDW )=1318.161 E(ELEC)=-21153.059 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=21.826 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-16777.826 grad(E)=0.635 E(BOND)=533.194 E(ANGL)=218.002 | | E(DIHE)=2211.915 E(IMPR)=69.176 E(VDW )=1318.604 E(ELEC)=-21153.786 | | E(HARM)=0.000 E(CDIH)=3.241 E(NCS )=0.000 E(NOE )=21.827 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-16778.682 grad(E)=0.750 E(BOND)=533.442 E(ANGL)=218.025 | | E(DIHE)=2211.946 E(IMPR)=69.162 E(VDW )=1320.054 E(ELEC)=-21156.316 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=21.826 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-16778.688 grad(E)=0.815 E(BOND)=533.482 E(ANGL)=218.038 | | E(DIHE)=2211.949 E(IMPR)=69.200 E(VDW )=1320.186 E(ELEC)=-21156.543 | | E(HARM)=0.000 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=21.826 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16779.487 grad(E)=0.699 E(BOND)=533.968 E(ANGL)=218.203 | | E(DIHE)=2212.037 E(IMPR)=68.981 E(VDW )=1321.799 E(ELEC)=-21159.433 | | E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=21.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-16779.492 grad(E)=0.651 E(BOND)=533.922 E(ANGL)=218.184 | | E(DIHE)=2212.031 E(IMPR)=68.962 E(VDW )=1321.689 E(ELEC)=-21159.239 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=21.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16780.200 grad(E)=0.536 E(BOND)=533.971 E(ANGL)=218.024 | | E(DIHE)=2212.080 E(IMPR)=68.845 E(VDW )=1322.586 E(ELEC)=-21160.738 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=21.854 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-16780.314 grad(E)=0.759 E(BOND)=534.073 E(ANGL)=217.979 | | E(DIHE)=2212.111 E(IMPR)=68.944 E(VDW )=1323.123 E(ELEC)=-21161.622 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=21.865 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-16780.962 grad(E)=0.752 E(BOND)=534.156 E(ANGL)=217.748 | | E(DIHE)=2212.157 E(IMPR)=68.869 E(VDW )=1324.498 E(ELEC)=-21163.606 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=21.899 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-16780.992 grad(E)=0.604 E(BOND)=534.111 E(ANGL)=217.768 | | E(DIHE)=2212.148 E(IMPR)=68.794 E(VDW )=1324.254 E(ELEC)=-21163.259 | | E(HARM)=0.000 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=21.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-16781.629 grad(E)=0.433 E(BOND)=533.951 E(ANGL)=217.644 | | E(DIHE)=2212.151 E(IMPR)=68.732 E(VDW )=1324.901 E(ELEC)=-21164.196 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=21.915 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-16781.867 grad(E)=0.612 E(BOND)=533.917 E(ANGL)=217.589 | | E(DIHE)=2212.162 E(IMPR)=68.873 E(VDW )=1325.616 E(ELEC)=-21165.211 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=21.940 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-16782.671 grad(E)=0.729 E(BOND)=533.925 E(ANGL)=217.506 | | E(DIHE)=2212.190 E(IMPR)=68.983 E(VDW )=1326.984 E(ELEC)=-21167.403 | | E(HARM)=0.000 E(CDIH)=3.174 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16782.676 grad(E)=0.673 E(BOND)=533.908 E(ANGL)=217.501 | | E(DIHE)=2212.187 E(IMPR)=68.940 E(VDW )=1326.880 E(ELEC)=-21167.241 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=21.969 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-16783.307 grad(E)=0.853 E(BOND)=533.946 E(ANGL)=217.425 | | E(DIHE)=2212.218 E(IMPR)=68.974 E(VDW )=1328.156 E(ELEC)=-21169.215 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=21.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-16783.339 grad(E)=0.688 E(BOND)=533.912 E(ANGL)=217.421 | | E(DIHE)=2212.211 E(IMPR)=68.872 E(VDW )=1327.923 E(ELEC)=-21168.859 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=21.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16784.105 grad(E)=0.505 E(BOND)=533.815 E(ANGL)=217.209 | | E(DIHE)=2212.186 E(IMPR)=68.765 E(VDW )=1329.005 E(ELEC)=-21170.329 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=21.976 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-16784.123 grad(E)=0.582 E(BOND)=533.827 E(ANGL)=217.190 | | E(DIHE)=2212.183 E(IMPR)=68.810 E(VDW )=1329.206 E(ELEC)=-21170.597 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=21.976 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16784.755 grad(E)=0.577 E(BOND)=533.470 E(ANGL)=217.201 | | E(DIHE)=2212.169 E(IMPR)=68.738 E(VDW )=1330.145 E(ELEC)=-21171.690 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=21.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-16784.764 grad(E)=0.651 E(BOND)=533.439 E(ANGL)=217.214 | | E(DIHE)=2212.167 E(IMPR)=68.771 E(VDW )=1330.275 E(ELEC)=-21171.839 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=21.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16785.284 grad(E)=0.693 E(BOND)=533.207 E(ANGL)=217.390 | | E(DIHE)=2212.174 E(IMPR)=68.715 E(VDW )=1331.400 E(ELEC)=-21173.271 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=21.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-16785.303 grad(E)=0.574 E(BOND)=533.224 E(ANGL)=217.350 | | E(DIHE)=2212.172 E(IMPR)=68.659 E(VDW )=1331.220 E(ELEC)=-21173.045 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=21.920 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-16785.849 grad(E)=0.492 E(BOND)=533.236 E(ANGL)=217.385 | | E(DIHE)=2212.190 E(IMPR)=68.668 E(VDW )=1331.980 E(ELEC)=-21174.362 | | E(HARM)=0.000 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=21.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-16785.907 grad(E)=0.663 E(BOND)=533.284 E(ANGL)=217.428 | | E(DIHE)=2212.198 E(IMPR)=68.780 E(VDW )=1332.325 E(ELEC)=-21174.951 | | E(HARM)=0.000 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=21.860 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-16786.482 grad(E)=0.582 E(BOND)=533.589 E(ANGL)=217.550 | | E(DIHE)=2212.239 E(IMPR)=68.760 E(VDW )=1333.426 E(ELEC)=-21177.046 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=21.790 | | E(COUP)=0.000 E(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 =-16786.484 grad(E)=0.556 E(BOND)=533.571 E(ANGL)=217.541 | | E(DIHE)=2212.237 E(IMPR)=68.744 E(VDW )=1333.378 E(ELEC)=-21176.955 | | E(HARM)=0.000 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=21.793 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16787.096 grad(E)=0.384 E(BOND)=533.692 E(ANGL)=217.477 | | E(DIHE)=2212.254 E(IMPR)=68.590 E(VDW )=1334.109 E(ELEC)=-21178.213 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=21.745 | | 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= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-16787.313 grad(E)=0.527 E(BOND)=533.975 E(ANGL)=217.497 | | E(DIHE)=2212.275 E(IMPR)=68.578 E(VDW )=1334.885 E(ELEC)=-21179.525 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=21.696 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0004 ----------------------- | Etotal =-16787.936 grad(E)=0.759 E(BOND)=534.184 E(ANGL)=217.211 | | E(DIHE)=2212.362 E(IMPR)=68.612 E(VDW )=1336.324 E(ELEC)=-21181.480 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=21.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-16787.952 grad(E)=0.649 E(BOND)=534.128 E(ANGL)=217.236 | | E(DIHE)=2212.349 E(IMPR)=68.551 E(VDW )=1336.121 E(ELEC)=-21181.209 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=21.639 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-16788.387 grad(E)=0.789 E(BOND)=534.389 E(ANGL)=217.127 | | E(DIHE)=2212.399 E(IMPR)=68.483 E(VDW )=1337.366 E(ELEC)=-21182.925 | | E(HARM)=0.000 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=21.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-16788.437 grad(E)=0.576 E(BOND)=534.298 E(ANGL)=217.137 | | E(DIHE)=2212.386 E(IMPR)=68.394 E(VDW )=1337.061 E(ELEC)=-21182.509 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=21.608 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16788.963 grad(E)=0.401 E(BOND)=534.375 E(ANGL)=217.107 | | E(DIHE)=2212.379 E(IMPR)=68.277 E(VDW )=1337.726 E(ELEC)=-21183.621 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=21.593 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-16789.053 grad(E)=0.541 E(BOND)=534.481 E(ANGL)=217.128 | | E(DIHE)=2212.378 E(IMPR)=68.329 E(VDW )=1338.142 E(ELEC)=-21184.307 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=21.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-16789.547 grad(E)=0.674 E(BOND)=534.412 E(ANGL)=217.124 | | E(DIHE)=2212.496 E(IMPR)=68.326 E(VDW )=1339.020 E(ELEC)=-21185.766 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=21.576 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-16789.551 grad(E)=0.616 E(BOND)=534.408 E(ANGL)=217.119 | | E(DIHE)=2212.486 E(IMPR)=68.299 E(VDW )=1338.946 E(ELEC)=-21185.644 | | E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=21.576 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16790.032 grad(E)=0.515 E(BOND)=534.174 E(ANGL)=217.069 | | E(DIHE)=2212.641 E(IMPR)=68.162 E(VDW )=1339.749 E(ELEC)=-21186.681 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=21.579 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-16790.033 grad(E)=0.498 E(BOND)=534.179 E(ANGL)=217.068 | | E(DIHE)=2212.636 E(IMPR)=68.157 E(VDW )=1339.723 E(ELEC)=-21186.648 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=21.579 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-16790.488 grad(E)=0.371 E(BOND)=533.836 E(ANGL)=216.905 | | E(DIHE)=2212.626 E(IMPR)=68.177 E(VDW )=1340.191 E(ELEC)=-21187.048 | | E(HARM)=0.000 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=21.592 | | 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= 0.0002 ----------------------- | Etotal =-16790.608 grad(E)=0.536 E(BOND)=533.625 E(ANGL)=216.821 | | E(DIHE)=2212.621 E(IMPR)=68.312 E(VDW )=1340.588 E(ELEC)=-21187.380 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=21.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-16791.056 grad(E)=0.675 E(BOND)=533.360 E(ANGL)=216.870 | | E(DIHE)=2212.571 E(IMPR)=68.493 E(VDW )=1341.266 E(ELEC)=-21188.464 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=21.636 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-16791.079 grad(E)=0.545 E(BOND)=533.389 E(ANGL)=216.848 | | E(DIHE)=2212.580 E(IMPR)=68.392 E(VDW )=1341.142 E(ELEC)=-21188.269 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=21.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16791.653 grad(E)=0.398 E(BOND)=533.476 E(ANGL)=216.972 | | E(DIHE)=2212.532 E(IMPR)=68.339 E(VDW )=1341.622 E(ELEC)=-21189.527 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=21.653 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-16791.680 grad(E)=0.483 E(BOND)=533.539 E(ANGL)=217.031 | | E(DIHE)=2212.520 E(IMPR)=68.382 E(VDW )=1341.756 E(ELEC)=-21189.870 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=21.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-16792.203 grad(E)=0.472 E(BOND)=533.808 E(ANGL)=217.048 | | E(DIHE)=2212.491 E(IMPR)=68.422 E(VDW )=1342.260 E(ELEC)=-21191.182 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=21.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-16792.209 grad(E)=0.525 E(BOND)=533.855 E(ANGL)=217.059 | | E(DIHE)=2212.488 E(IMPR)=68.456 E(VDW )=1342.321 E(ELEC)=-21191.338 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=21.669 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-16792.489 grad(E)=0.846 E(BOND)=534.174 E(ANGL)=216.968 | | E(DIHE)=2212.431 E(IMPR)=68.816 E(VDW )=1342.860 E(ELEC)=-21192.624 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=21.666 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-16792.569 grad(E)=0.550 E(BOND)=534.042 E(ANGL)=216.979 | | E(DIHE)=2212.448 E(IMPR)=68.584 E(VDW )=1342.686 E(ELEC)=-21192.214 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=21.667 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16793.017 grad(E)=0.382 E(BOND)=534.208 E(ANGL)=216.882 | | E(DIHE)=2212.414 E(IMPR)=68.597 E(VDW )=1343.001 E(ELEC)=-21193.000 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=21.663 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-16793.046 grad(E)=0.472 E(BOND)=534.292 E(ANGL)=216.868 | | E(DIHE)=2212.405 E(IMPR)=68.665 E(VDW )=1343.105 E(ELEC)=-21193.255 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=21.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-16793.495 grad(E)=0.422 E(BOND)=534.479 E(ANGL)=216.677 | | E(DIHE)=2212.489 E(IMPR)=68.571 E(VDW )=1343.408 E(ELEC)=-21194.049 | | E(HARM)=0.000 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=21.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-16793.533 grad(E)=0.555 E(BOND)=534.590 E(ANGL)=216.625 | | E(DIHE)=2212.523 E(IMPR)=68.603 E(VDW )=1343.527 E(ELEC)=-21194.355 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=21.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-16793.861 grad(E)=0.678 E(BOND)=534.962 E(ANGL)=216.419 | | E(DIHE)=2212.703 E(IMPR)=68.651 E(VDW )=1344.015 E(ELEC)=-21195.603 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=21.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-16793.900 grad(E)=0.491 E(BOND)=534.850 E(ANGL)=216.457 | | E(DIHE)=2212.658 E(IMPR)=68.556 E(VDW )=1343.893 E(ELEC)=-21195.295 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=21.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16794.320 grad(E)=0.337 E(BOND)=534.979 E(ANGL)=216.474 | | E(DIHE)=2212.725 E(IMPR)=68.432 E(VDW )=1344.213 E(ELEC)=-21196.081 | | E(HARM)=0.000 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=21.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-16794.448 grad(E)=0.456 E(BOND)=535.190 E(ANGL)=216.544 | | E(DIHE)=2212.792 E(IMPR)=68.417 E(VDW )=1344.520 E(ELEC)=-21196.816 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=21.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-16794.857 grad(E)=0.618 E(BOND)=535.187 E(ANGL)=216.560 | | E(DIHE)=2212.812 E(IMPR)=68.409 E(VDW )=1344.954 E(ELEC)=-21197.647 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=21.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-16794.865 grad(E)=0.544 E(BOND)=535.175 E(ANGL)=216.550 | | E(DIHE)=2212.809 E(IMPR)=68.379 E(VDW )=1344.902 E(ELEC)=-21197.551 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=21.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-16795.291 grad(E)=0.449 E(BOND)=535.002 E(ANGL)=216.542 | | E(DIHE)=2212.819 E(IMPR)=68.266 E(VDW )=1345.196 E(ELEC)=-21198.004 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=21.624 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-16795.292 grad(E)=0.460 E(BOND)=535.000 E(ANGL)=216.543 | | E(DIHE)=2212.820 E(IMPR)=68.269 E(VDW )=1345.203 E(ELEC)=-21198.015 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=21.623 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16795.685 grad(E)=0.383 E(BOND)=534.728 E(ANGL)=216.421 | | E(DIHE)=2212.851 E(IMPR)=68.265 E(VDW )=1345.399 E(ELEC)=-21198.235 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=21.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-16795.734 grad(E)=0.522 E(BOND)=534.634 E(ANGL)=216.384 | | E(DIHE)=2212.868 E(IMPR)=68.336 E(VDW )=1345.498 E(ELEC)=-21198.341 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=21.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-16796.021 grad(E)=0.672 E(BOND)=534.424 E(ANGL)=216.438 | | E(DIHE)=2212.887 E(IMPR)=68.448 E(VDW )=1345.781 E(ELEC)=-21198.811 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=21.489 | | 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-16796.061 grad(E)=0.480 E(BOND)=534.458 E(ANGL)=216.412 | | E(DIHE)=2212.882 E(IMPR)=68.341 E(VDW )=1345.707 E(ELEC)=-21198.691 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=21.508 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-16796.434 grad(E)=0.363 E(BOND)=534.381 E(ANGL)=216.587 | | E(DIHE)=2212.860 E(IMPR)=68.335 E(VDW )=1345.851 E(ELEC)=-21199.189 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=21.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-16796.485 grad(E)=0.494 E(BOND)=534.377 E(ANGL)=216.704 | | E(DIHE)=2212.849 E(IMPR)=68.413 E(VDW )=1345.931 E(ELEC)=-21199.454 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=21.426 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-16796.819 grad(E)=0.588 E(BOND)=534.383 E(ANGL)=216.894 | | E(DIHE)=2212.793 E(IMPR)=68.614 E(VDW )=1346.113 E(ELEC)=-21200.248 | | E(HARM)=0.000 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=21.358 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-16796.834 grad(E)=0.479 E(BOND)=534.367 E(ANGL)=216.851 | | E(DIHE)=2212.802 E(IMPR)=68.532 E(VDW )=1346.080 E(ELEC)=-21200.109 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=21.370 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-16797.223 grad(E)=0.376 E(BOND)=534.265 E(ANGL)=216.776 | | E(DIHE)=2212.781 E(IMPR)=68.588 E(VDW )=1346.229 E(ELEC)=-21200.518 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=21.334 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-16797.233 grad(E)=0.439 E(BOND)=534.260 E(ANGL)=216.771 | | E(DIHE)=2212.777 E(IMPR)=68.635 E(VDW )=1346.259 E(ELEC)=-21200.596 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=21.328 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16797.643 grad(E)=0.355 E(BOND)=534.163 E(ANGL)=216.580 | | E(DIHE)=2212.833 E(IMPR)=68.659 E(VDW )=1346.463 E(ELEC)=-21200.984 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=21.311 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-16797.667 grad(E)=0.444 E(BOND)=534.163 E(ANGL)=216.540 | | E(DIHE)=2212.852 E(IMPR)=68.714 E(VDW )=1346.529 E(ELEC)=-21201.104 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=21.306 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-16797.913 grad(E)=0.729 E(BOND)=534.417 E(ANGL)=216.550 | | E(DIHE)=2212.790 E(IMPR)=68.968 E(VDW )=1346.832 E(ELEC)=-21202.015 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=21.294 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-16797.970 grad(E)=0.493 E(BOND)=534.316 E(ANGL)=216.530 | | E(DIHE)=2212.808 E(IMPR)=68.807 E(VDW )=1346.738 E(ELEC)=-21201.741 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=21.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-16798.319 grad(E)=0.347 E(BOND)=534.636 E(ANGL)=216.677 | | E(DIHE)=2212.778 E(IMPR)=68.673 E(VDW )=1346.938 E(ELEC)=-21202.560 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=21.293 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-16798.327 grad(E)=0.399 E(BOND)=534.706 E(ANGL)=216.711 | | E(DIHE)=2212.773 E(IMPR)=68.678 E(VDW )=1346.974 E(ELEC)=-21202.704 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=21.292 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16798.646 grad(E)=0.328 E(BOND)=534.928 E(ANGL)=216.761 | | E(DIHE)=2212.790 E(IMPR)=68.549 E(VDW )=1347.069 E(ELEC)=-21203.347 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=21.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-16798.704 grad(E)=0.471 E(BOND)=535.118 E(ANGL)=216.820 | | E(DIHE)=2212.802 E(IMPR)=68.534 E(VDW )=1347.133 E(ELEC)=-21203.764 | | E(HARM)=0.000 E(CDIH)=3.351 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16798.887 grad(E)=0.723 E(BOND)=535.348 E(ANGL)=216.854 | | E(DIHE)=2212.868 E(IMPR)=68.550 E(VDW )=1347.254 E(ELEC)=-21204.482 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=21.316 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-16798.954 grad(E)=0.451 E(BOND)=535.250 E(ANGL)=216.830 | | E(DIHE)=2212.845 E(IMPR)=68.452 E(VDW )=1347.212 E(ELEC)=-21204.238 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=21.311 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-16799.281 grad(E)=0.304 E(BOND)=535.176 E(ANGL)=216.803 | | E(DIHE)=2212.887 E(IMPR)=68.335 E(VDW )=1347.287 E(ELEC)=-21204.435 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=21.319 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-16799.355 grad(E)=0.408 E(BOND)=535.172 E(ANGL)=216.815 | | E(DIHE)=2212.922 E(IMPR)=68.325 E(VDW )=1347.346 E(ELEC)=-21204.582 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=21.325 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-16799.741 grad(E)=0.364 E(BOND)=535.065 E(ANGL)=216.908 | | E(DIHE)=2212.821 E(IMPR)=68.347 E(VDW )=1347.419 E(ELEC)=-21204.929 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=21.341 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-16799.755 grad(E)=0.437 E(BOND)=535.063 E(ANGL)=216.943 | | E(DIHE)=2212.799 E(IMPR)=68.387 E(VDW )=1347.437 E(ELEC)=-21205.008 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=21.344 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-16800.040 grad(E)=0.586 E(BOND)=534.996 E(ANGL)=216.951 | | E(DIHE)=2212.807 E(IMPR)=68.566 E(VDW )=1347.608 E(ELEC)=-21205.693 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=21.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-16800.065 grad(E)=0.446 E(BOND)=534.993 E(ANGL)=216.938 | | E(DIHE)=2212.805 E(IMPR)=68.471 E(VDW )=1347.569 E(ELEC)=-21205.541 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=21.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-16800.419 grad(E)=0.349 E(BOND)=534.848 E(ANGL)=216.712 | | E(DIHE)=2212.948 E(IMPR)=68.481 E(VDW )=1347.765 E(ELEC)=-21205.964 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=21.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-16800.425 grad(E)=0.398 E(BOND)=534.838 E(ANGL)=216.685 | | E(DIHE)=2212.971 E(IMPR)=68.507 E(VDW )=1347.797 E(ELEC)=-21206.032 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=21.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-16800.718 grad(E)=0.466 E(BOND)=534.520 E(ANGL)=216.512 | | E(DIHE)=2213.085 E(IMPR)=68.533 E(VDW )=1347.995 E(ELEC)=-21206.142 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=21.434 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-16800.719 grad(E)=0.475 E(BOND)=534.516 E(ANGL)=216.509 | | E(DIHE)=2213.087 E(IMPR)=68.536 E(VDW )=1347.999 E(ELEC)=-21206.144 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=21.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16801.005 grad(E)=0.391 E(BOND)=534.285 E(ANGL)=216.431 | | E(DIHE)=2213.152 E(IMPR)=68.513 E(VDW )=1348.164 E(ELEC)=-21206.298 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=21.460 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-16801.005 grad(E)=0.382 E(BOND)=534.289 E(ANGL)=216.432 | | E(DIHE)=2213.151 E(IMPR)=68.510 E(VDW )=1348.160 E(ELEC)=-21206.295 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=21.460 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.452 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.242 E(NOE)= 2.925 ========== spectrum 1 restraint 634 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 4.000 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.210 E(NOE)= 2.195 NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 2 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 2 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 47 ========== set-i-atoms 39 THR HB set-j-atoms 40 VAL HN R= 3.488 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.128 E(NOE)= 0.819 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 3.986 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.156 E(NOE)= 1.223 ========== spectrum 1 restraint 94 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.613 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.193 E(NOE)= 1.867 ========== spectrum 1 restraint 105 ========== set-i-atoms 77 GLU HB1 set-j-atoms 78 ASP HN R= 3.523 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.103 E(NOE)= 0.526 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.452 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.242 E(NOE)= 2.925 ========== spectrum 1 restraint 552 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.483 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.133 E(NOE)= 0.880 ========== spectrum 1 restraint 634 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 4.000 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.210 E(NOE)= 2.195 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.399 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.169 E(NOE)= 1.421 ========== spectrum 1 restraint 687 ========== set-i-atoms 81 TYR HN set-j-atoms 96 ILE HA R= 4.616 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.106 E(NOE)= 0.563 ========== spectrum 1 restraint 696 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.058 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.108 E(NOE)= 0.580 ========== spectrum 1 restraint 978 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HB1 23 GLU HB2 R= 6.371 NOE= 0.00 (- 0.00/+ 6.22) Delta= -0.151 E(NOE)= 1.136 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 11 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 11 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 11.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.180045E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.612 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.612361 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 33 C | 34 N ) 1.278 1.329 -0.051 0.646 250.000 ( 36 N | 36 CA ) 1.403 1.458 -0.055 0.759 250.000 ( 56 C | 57 N ) 1.258 1.329 -0.071 1.249 250.000 ( 96 CA | 96 CB ) 1.593 1.540 0.053 0.701 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.185158E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 6 HA | 6 CA | 6 C ) 103.531 108.991 -5.460 0.454 50.000 ( 11 CE | 11 NZ | 11 HZ3 ) 116.002 109.469 6.533 0.650 50.000 ( 11 HZ1 | 11 NZ | 11 HZ2 ) 102.743 108.199 -5.457 0.453 50.000 ( 14 HN | 14 N | 14 CA ) 114.144 119.237 -5.092 0.395 50.000 ( 22 N | 22 CA | 22 C ) 104.673 111.140 -6.466 3.184 250.000 ( 35 C | 36 N | 36 HN ) 124.493 119.249 5.244 0.419 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.812 108.693 5.119 0.399 50.000 ( 40 N | 40 CA | 40 C ) 106.046 111.140 -5.094 1.976 250.000 ( 48 HH21| 48 NH2 | 48 HH22) 114.402 120.002 -5.599 0.478 50.000 ( 56 CA | 56 CB | 56 HB1 ) 102.305 109.283 -6.978 0.742 50.000 ( 57 HN | 57 N | 57 CA ) 124.266 119.237 5.029 0.385 50.000 ( 56 C | 57 N | 57 HN ) 113.106 119.249 -6.143 0.575 50.000 ( 63 N | 63 CA | 63 C ) 105.802 111.140 -5.338 2.170 250.000 ( 64 C | 65 N | 65 HN ) 113.850 119.249 -5.399 0.444 50.000 ( 68 N | 68 CA | 68 HA ) 97.691 108.051 -10.360 1.635 50.000 ( 68 HA | 68 CA | 68 C ) 102.522 108.991 -6.470 0.637 50.000 ( 68 CB | 68 CA | 68 C ) 117.769 110.109 7.660 4.468 250.000 ( 72 HN | 72 N | 72 CA ) 124.358 119.237 5.122 0.400 50.000 ( 72 HA | 72 CA | 72 C ) 103.867 108.991 -5.124 0.400 50.000 ( 71 C | 72 N | 72 HN ) 113.982 119.249 -5.267 0.422 50.000 ( 88 N | 88 CA | 88 C ) 104.606 111.140 -6.534 3.251 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 21 RMS deviation= 1.078 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07843 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 21.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 8 CA | 8 C | 9 N | 9 CA ) 173.516 180.000 6.484 1.281 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 172.012 180.000 7.988 1.944 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 174.965 180.000 5.035 0.772 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -171.775 180.000 -8.225 2.061 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -171.371 180.000 -8.629 2.268 100.000 0 ( 19 CA | 19 C | 20 N | 20 CA ) -174.234 180.000 -5.766 1.013 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 173.160 180.000 6.840 1.425 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 171.977 180.000 8.023 1.961 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 172.949 180.000 7.051 1.514 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.969 180.000 5.031 0.771 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -173.423 180.000 -6.577 1.318 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -172.675 180.000 -7.325 1.635 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -174.678 180.000 -5.322 0.863 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 169.758 180.000 10.242 3.195 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -169.549 180.000 -10.451 3.327 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.902 180.000 6.098 1.133 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 170.702 180.000 9.298 2.633 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -174.846 180.000 -5.154 0.809 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.024 180.000 -6.976 1.482 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.779 180.000 -5.221 0.830 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) 170.894 180.000 9.106 2.526 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -171.798 180.000 -8.202 2.049 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 22 RMS deviation= 1.419 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.41884 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 22.0000 (real) X-PLOR> X-PLOR> if ($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 4695 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4695 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 176248 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3583.805 grad(E)=2.610 E(BOND)=55.464 E(ANGL)=177.902 | | E(DIHE)=442.630 E(IMPR)=68.510 E(VDW )=-475.413 E(ELEC)=-3877.647 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=21.460 | | 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 | ------------------------------------------------------------------------------- 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 4695 ASSFIL: file /u/volkman/at1g16640/9valid/9d/refined_input/refined_9.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= 4695 current= 0 HEAP: maximum use= 2427271 current use= 822672 X-PLOR: total CPU time= 877.1100 s X-PLOR: entry time at 09:23:11 28-Dec-04 X-PLOR: exit time at 09:37:49 28-Dec-04