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 09:23:11 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_10.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_10.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_10.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_10.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/9a/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 01:57:53 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/9a/analyzed_input/analyzed_10.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 2118.11 COOR>REMARK E-NOE_restraints: 28.1389 COOR>REMARK E-CDIH_restraints: 3.19695 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.079839E-02 COOR>REMARK RMS-CDIH_restraints: 0.603663 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 0 5 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 08:58:15 created by user: COOR>ATOM 1 HA MET 1 1.920 -0.948 -1.738 1.00 0.00 COOR>ATOM 2 CB MET 1 1.564 1.126 -2.147 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: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:33:04 $ X-PLOR>!$RCSfile: waterrefine10.log,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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 46.529000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.838000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 24.597000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -15.421000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 23.433000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -12.663000 X-PLOR>evaluate ($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= 1680(MAXA= 36000) NBOND= 1703(MAXB= 36000) NTHETA= 3065(MAXT= 36000) NGRP= 105(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= 2328(MAXA= 36000) NBOND= 2135(MAXB= 36000) NTHETA= 3281(MAXT= 36000) NGRP= 321(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= 1710(MAXA= 36000) NBOND= 1723(MAXB= 36000) NTHETA= 3075(MAXT= 36000) NGRP= 115(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= 2358(MAXA= 36000) NBOND= 2155(MAXB= 36000) NTHETA= 3291(MAXT= 36000) NGRP= 331(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= 1710(MAXA= 36000) NBOND= 1723(MAXB= 36000) NTHETA= 3075(MAXT= 36000) NGRP= 115(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= 2358(MAXA= 36000) NBOND= 2155(MAXB= 36000) NTHETA= 3291(MAXT= 36000) NGRP= 331(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= 1710(MAXA= 36000) NBOND= 1723(MAXB= 36000) NTHETA= 3075(MAXT= 36000) NGRP= 115(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= 2358(MAXA= 36000) NBOND= 2155(MAXB= 36000) NTHETA= 3291(MAXT= 36000) NGRP= 331(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= 1812(MAXA= 36000) NBOND= 1791(MAXB= 36000) NTHETA= 3109(MAXT= 36000) NGRP= 149(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= 2460(MAXA= 36000) NBOND= 2223(MAXB= 36000) NTHETA= 3325(MAXT= 36000) NGRP= 365(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= 1947(MAXA= 36000) NBOND= 1881(MAXB= 36000) NTHETA= 3154(MAXT= 36000) NGRP= 194(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= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(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= 1947(MAXA= 36000) NBOND= 1881(MAXB= 36000) NTHETA= 3154(MAXT= 36000) NGRP= 194(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= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(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= 1947(MAXA= 36000) NBOND= 1881(MAXB= 36000) NTHETA= 3154(MAXT= 36000) NGRP= 194(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= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(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= 1947(MAXA= 36000) NBOND= 1881(MAXB= 36000) NTHETA= 3154(MAXT= 36000) NGRP= 194(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= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(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= 1947(MAXA= 36000) NBOND= 1881(MAXB= 36000) NTHETA= 3154(MAXT= 36000) NGRP= 194(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= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(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= 1947(MAXA= 36000) NBOND= 1881(MAXB= 36000) NTHETA= 3154(MAXT= 36000) NGRP= 194(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= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(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= 1947(MAXA= 36000) NBOND= 1881(MAXB= 36000) NTHETA= 3154(MAXT= 36000) NGRP= 194(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= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(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= 1947(MAXA= 36000) NBOND= 1881(MAXB= 36000) NTHETA= 3154(MAXT= 36000) NGRP= 194(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= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(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= 1947(MAXA= 36000) NBOND= 1881(MAXB= 36000) NTHETA= 3154(MAXT= 36000) NGRP= 194(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= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(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= 1947(MAXA= 36000) NBOND= 1881(MAXB= 36000) NTHETA= 3154(MAXT= 36000) NGRP= 194(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= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(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= 1947(MAXA= 36000) NBOND= 1881(MAXB= 36000) NTHETA= 3154(MAXT= 36000) NGRP= 194(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= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(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= 1974(MAXA= 36000) NBOND= 1899(MAXB= 36000) NTHETA= 3163(MAXT= 36000) NGRP= 203(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= 2622(MAXA= 36000) NBOND= 2331(MAXB= 36000) NTHETA= 3379(MAXT= 36000) NGRP= 419(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= 2139(MAXA= 36000) NBOND= 2009(MAXB= 36000) NTHETA= 3218(MAXT= 36000) NGRP= 258(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= 2787(MAXA= 36000) NBOND= 2441(MAXB= 36000) NTHETA= 3434(MAXT= 36000) NGRP= 474(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= 2139(MAXA= 36000) NBOND= 2009(MAXB= 36000) NTHETA= 3218(MAXT= 36000) NGRP= 258(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= 2787(MAXA= 36000) NBOND= 2441(MAXB= 36000) NTHETA= 3434(MAXT= 36000) NGRP= 474(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= 2346(MAXA= 36000) NBOND= 2147(MAXB= 36000) NTHETA= 3287(MAXT= 36000) NGRP= 327(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= 2994(MAXA= 36000) NBOND= 2579(MAXB= 36000) NTHETA= 3503(MAXT= 36000) NGRP= 543(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= 2499(MAXA= 36000) NBOND= 2249(MAXB= 36000) NTHETA= 3338(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3147(MAXA= 36000) NBOND= 2681(MAXB= 36000) NTHETA= 3554(MAXT= 36000) NGRP= 594(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= 2631(MAXA= 36000) NBOND= 2337(MAXB= 36000) NTHETA= 3382(MAXT= 36000) NGRP= 422(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= 3279(MAXA= 36000) NBOND= 2769(MAXB= 36000) NTHETA= 3598(MAXT= 36000) NGRP= 638(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= 2631(MAXA= 36000) NBOND= 2337(MAXB= 36000) NTHETA= 3382(MAXT= 36000) NGRP= 422(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= 3279(MAXA= 36000) NBOND= 2769(MAXB= 36000) NTHETA= 3598(MAXT= 36000) NGRP= 638(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3429(MAXA= 36000) NBOND= 2869(MAXB= 36000) NTHETA= 3648(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3012(MAXA= 36000) NBOND= 2591(MAXB= 36000) NTHETA= 3509(MAXT= 36000) NGRP= 549(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3660(MAXA= 36000) NBOND= 3023(MAXB= 36000) NTHETA= 3725(MAXT= 36000) NGRP= 765(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3066(MAXA= 36000) NBOND= 2627(MAXB= 36000) NTHETA= 3527(MAXT= 36000) NGRP= 567(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= 3714(MAXA= 36000) NBOND= 3059(MAXB= 36000) NTHETA= 3743(MAXT= 36000) NGRP= 783(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= 3066(MAXA= 36000) NBOND= 2627(MAXB= 36000) NTHETA= 3527(MAXT= 36000) NGRP= 567(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= 3714(MAXA= 36000) NBOND= 3059(MAXB= 36000) NTHETA= 3743(MAXT= 36000) NGRP= 783(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= 3069(MAXA= 36000) NBOND= 2629(MAXB= 36000) NTHETA= 3528(MAXT= 36000) NGRP= 568(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= 3717(MAXA= 36000) NBOND= 3061(MAXB= 36000) NTHETA= 3744(MAXT= 36000) NGRP= 784(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= 3072(MAXA= 36000) NBOND= 2631(MAXB= 36000) NTHETA= 3529(MAXT= 36000) NGRP= 569(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= 3720(MAXA= 36000) NBOND= 3063(MAXB= 36000) NTHETA= 3745(MAXT= 36000) NGRP= 785(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= 3072(MAXA= 36000) NBOND= 2631(MAXB= 36000) NTHETA= 3529(MAXT= 36000) NGRP= 569(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= 3720(MAXA= 36000) NBOND= 3063(MAXB= 36000) NTHETA= 3745(MAXT= 36000) NGRP= 785(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= 3072(MAXA= 36000) NBOND= 2631(MAXB= 36000) NTHETA= 3529(MAXT= 36000) NGRP= 569(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= 3720(MAXA= 36000) NBOND= 3063(MAXB= 36000) NTHETA= 3745(MAXT= 36000) NGRP= 785(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= 3117(MAXA= 36000) NBOND= 2661(MAXB= 36000) NTHETA= 3544(MAXT= 36000) NGRP= 584(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3765(MAXA= 36000) NBOND= 3093(MAXB= 36000) NTHETA= 3760(MAXT= 36000) NGRP= 800(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= 3315(MAXA= 36000) NBOND= 2793(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 650(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= 3963(MAXA= 36000) NBOND= 3225(MAXB= 36000) NTHETA= 3826(MAXT= 36000) NGRP= 866(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= 3438(MAXA= 36000) NBOND= 2875(MAXB= 36000) NTHETA= 3651(MAXT= 36000) NGRP= 691(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= 4086(MAXA= 36000) NBOND= 3307(MAXB= 36000) NTHETA= 3867(MAXT= 36000) NGRP= 907(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= 3438(MAXA= 36000) NBOND= 2875(MAXB= 36000) NTHETA= 3651(MAXT= 36000) NGRP= 691(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= 4086(MAXA= 36000) NBOND= 3307(MAXB= 36000) NTHETA= 3867(MAXT= 36000) NGRP= 907(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= 3612(MAXA= 36000) NBOND= 2991(MAXB= 36000) NTHETA= 3709(MAXT= 36000) NGRP= 749(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= 4260(MAXA= 36000) NBOND= 3423(MAXB= 36000) NTHETA= 3925(MAXT= 36000) NGRP= 965(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= 3627(MAXA= 36000) NBOND= 3001(MAXB= 36000) NTHETA= 3714(MAXT= 36000) NGRP= 754(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= 4275(MAXA= 36000) NBOND= 3433(MAXB= 36000) NTHETA= 3930(MAXT= 36000) NGRP= 970(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= 3864(MAXA= 36000) NBOND= 3159(MAXB= 36000) NTHETA= 3793(MAXT= 36000) NGRP= 833(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= 4512(MAXA= 36000) NBOND= 3591(MAXB= 36000) NTHETA= 4009(MAXT= 36000) NGRP= 1049(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= 3864(MAXA= 36000) NBOND= 3159(MAXB= 36000) NTHETA= 3793(MAXT= 36000) NGRP= 833(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= 4512(MAXA= 36000) NBOND= 3591(MAXB= 36000) NTHETA= 4009(MAXT= 36000) NGRP= 1049(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= 4002(MAXA= 36000) NBOND= 3251(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 879(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4185(MAXA= 36000) NBOND= 3373(MAXB= 36000) NTHETA= 3900(MAXT= 36000) NGRP= 940(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= 4833(MAXA= 36000) NBOND= 3805(MAXB= 36000) NTHETA= 4116(MAXT= 36000) NGRP= 1156(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= 4278(MAXA= 36000) NBOND= 3435(MAXB= 36000) NTHETA= 3931(MAXT= 36000) NGRP= 971(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= 4926(MAXA= 36000) NBOND= 3867(MAXB= 36000) NTHETA= 4147(MAXT= 36000) NGRP= 1187(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= 4278(MAXA= 36000) NBOND= 3435(MAXB= 36000) NTHETA= 3931(MAXT= 36000) NGRP= 971(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= 4926(MAXA= 36000) NBOND= 3867(MAXB= 36000) NTHETA= 4147(MAXT= 36000) NGRP= 1187(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= 4278(MAXA= 36000) NBOND= 3435(MAXB= 36000) NTHETA= 3931(MAXT= 36000) NGRP= 971(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= 4926(MAXA= 36000) NBOND= 3867(MAXB= 36000) NTHETA= 4147(MAXT= 36000) NGRP= 1187(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= 4278(MAXA= 36000) NBOND= 3435(MAXB= 36000) NTHETA= 3931(MAXT= 36000) NGRP= 971(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= 4926(MAXA= 36000) NBOND= 3867(MAXB= 36000) NTHETA= 4147(MAXT= 36000) NGRP= 1187(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= 4278(MAXA= 36000) NBOND= 3435(MAXB= 36000) NTHETA= 3931(MAXT= 36000) NGRP= 971(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= 4926(MAXA= 36000) NBOND= 3867(MAXB= 36000) NTHETA= 4147(MAXT= 36000) NGRP= 1187(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= 4278(MAXA= 36000) NBOND= 3435(MAXB= 36000) NTHETA= 3931(MAXT= 36000) NGRP= 971(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= 4926(MAXA= 36000) NBOND= 3867(MAXB= 36000) NTHETA= 4147(MAXT= 36000) NGRP= 1187(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= 4278(MAXA= 36000) NBOND= 3435(MAXB= 36000) NTHETA= 3931(MAXT= 36000) NGRP= 971(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= 4926(MAXA= 36000) NBOND= 3867(MAXB= 36000) NTHETA= 4147(MAXT= 36000) NGRP= 1187(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= 4365(MAXA= 36000) NBOND= 3493(MAXB= 36000) NTHETA= 3960(MAXT= 36000) NGRP= 1000(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= 5013(MAXA= 36000) NBOND= 3925(MAXB= 36000) NTHETA= 4176(MAXT= 36000) NGRP= 1216(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= 4401(MAXA= 36000) NBOND= 3517(MAXB= 36000) NTHETA= 3972(MAXT= 36000) NGRP= 1012(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= 5049(MAXA= 36000) NBOND= 3949(MAXB= 36000) NTHETA= 4188(MAXT= 36000) NGRP= 1228(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= 4401(MAXA= 36000) NBOND= 3517(MAXB= 36000) NTHETA= 3972(MAXT= 36000) NGRP= 1012(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= 5049(MAXA= 36000) NBOND= 3949(MAXB= 36000) NTHETA= 4188(MAXT= 36000) NGRP= 1228(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4455(MAXA= 36000) NBOND= 3553(MAXB= 36000) NTHETA= 3990(MAXT= 36000) NGRP= 1030(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5103(MAXA= 36000) NBOND= 3985(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 1246(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4635(MAXA= 36000) NBOND= 3673(MAXB= 36000) NTHETA= 4050(MAXT= 36000) NGRP= 1090(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= 5283(MAXA= 36000) NBOND= 4105(MAXB= 36000) NTHETA= 4266(MAXT= 36000) NGRP= 1306(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= 4683(MAXA= 36000) NBOND= 3705(MAXB= 36000) NTHETA= 4066(MAXT= 36000) NGRP= 1106(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= 5331(MAXA= 36000) NBOND= 4137(MAXB= 36000) NTHETA= 4282(MAXT= 36000) NGRP= 1322(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= 4683(MAXA= 36000) NBOND= 3705(MAXB= 36000) NTHETA= 4066(MAXT= 36000) NGRP= 1106(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= 5331(MAXA= 36000) NBOND= 4137(MAXB= 36000) NTHETA= 4282(MAXT= 36000) NGRP= 1322(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5349(MAXA= 36000) NBOND= 4149(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1328(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= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(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= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(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= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(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= 5442(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 4319(MAXT= 36000) NGRP= 1359(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= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(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= 5442(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 4319(MAXT= 36000) NGRP= 1359(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= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(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= 5442(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 4319(MAXT= 36000) NGRP= 1359(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= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(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= 5442(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 4319(MAXT= 36000) NGRP= 1359(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= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(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= 5442(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 4319(MAXT= 36000) NGRP= 1359(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= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(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= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(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 4794 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/9a/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 3.050 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 7.160 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.920 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.700 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.030 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.930 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.840 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.920 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.480 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.800 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.540 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.430 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.450 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.630 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.350 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.370 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.890 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.740 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.490 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.960 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.720 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.810 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.290 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.870 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.980 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.240 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.940 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.970 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.400 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.890 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.840 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.640 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.940 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.780 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.220 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.790 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.680 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.110 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.720 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.230 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.980 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.050 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.530 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.490 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.080 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.940 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.850 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.870 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.100 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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/9a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4794 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3117 atoms have been selected out of 4794 SELRPN: 3117 atoms have been selected out of 4794 SELRPN: 3117 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4794 SELRPN: 1677 atoms have been selected out of 4794 SELRPN: 1677 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9351 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12514 exclusions, 4287 interactions(1-4) and 8227 GB exclusions NBONDS: found 466019 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8602.849 grad(E)=16.087 E(BOND)=194.282 E(ANGL)=279.363 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=890.472 E(ELEC)=-10713.653 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8689.710 grad(E)=14.970 E(BOND)=199.546 E(ANGL)=287.172 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=882.223 E(ELEC)=-10805.338 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8793.889 grad(E)=14.707 E(BOND)=272.324 E(ANGL)=392.272 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=860.001 E(ELEC)=-11065.173 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8937.722 grad(E)=13.926 E(BOND)=377.657 E(ANGL)=327.471 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=842.207 E(ELEC)=-11231.744 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9002.926 grad(E)=14.173 E(BOND)=583.190 E(ANGL)=286.661 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=822.048 E(ELEC)=-11441.512 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9212.947 grad(E)=13.902 E(BOND)=621.352 E(ANGL)=289.543 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=822.971 E(ELEC)=-11693.500 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9345.608 grad(E)=15.266 E(BOND)=898.190 E(ANGL)=310.135 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=837.818 E(ELEC)=-12138.437 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-9672.212 grad(E)=17.328 E(BOND)=781.940 E(ANGL)=365.668 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=884.178 E(ELEC)=-12450.685 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-9673.290 grad(E)=16.954 E(BOND)=781.340 E(ANGL)=352.520 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=880.263 E(ELEC)=-12434.099 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10035.198 grad(E)=15.481 E(BOND)=748.099 E(ANGL)=342.143 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=926.239 E(ELEC)=-12798.366 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10035.213 grad(E)=15.456 E(BOND)=747.529 E(ANGL)=340.889 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=925.776 E(ELEC)=-12796.094 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10177.888 grad(E)=14.582 E(BOND)=508.628 E(ANGL)=324.869 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=920.497 E(ELEC)=-12678.569 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10186.147 grad(E)=13.986 E(BOND)=541.005 E(ANGL)=306.096 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=921.129 E(ELEC)=-12701.064 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10253.441 grad(E)=13.598 E(BOND)=460.809 E(ANGL)=289.885 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=919.538 E(ELEC)=-12670.360 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10269.292 grad(E)=13.873 E(BOND)=416.870 E(ANGL)=294.969 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=918.733 E(ELEC)=-12646.551 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10324.689 grad(E)=14.150 E(BOND)=357.043 E(ANGL)=369.412 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=909.158 E(ELEC)=-12706.989 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10327.141 grad(E)=13.869 E(BOND)=365.126 E(ANGL)=347.161 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=910.559 E(ELEC)=-12696.673 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10417.200 grad(E)=13.749 E(BOND)=327.312 E(ANGL)=342.502 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=905.658 E(ELEC)=-12739.358 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-10492.824 grad(E)=14.540 E(BOND)=339.162 E(ANGL)=344.376 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=904.970 E(ELEC)=-12828.019 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466204 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10656.132 grad(E)=15.097 E(BOND)=500.067 E(ANGL)=328.146 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=887.648 E(ELEC)=-13118.680 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10656.243 grad(E)=15.036 E(BOND)=493.913 E(ANGL)=326.614 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=887.759 E(ELEC)=-13111.215 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10773.702 grad(E)=14.108 E(BOND)=666.730 E(ANGL)=307.137 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=861.653 E(ELEC)=-13355.908 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-10783.295 grad(E)=13.697 E(BOND)=613.424 E(ANGL)=293.311 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=866.313 E(ELEC)=-13303.030 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-10826.426 grad(E)=13.480 E(BOND)=567.516 E(ANGL)=293.670 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=862.613 E(ELEC)=-13296.911 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-10841.116 grad(E)=13.655 E(BOND)=543.005 E(ANGL)=300.823 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=859.123 E(ELEC)=-13290.754 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10890.049 grad(E)=14.166 E(BOND)=456.902 E(ANGL)=320.776 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=866.740 E(ELEC)=-13281.153 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10891.062 grad(E)=13.964 E(BOND)=465.515 E(ANGL)=313.418 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=865.624 E(ELEC)=-13282.305 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10962.823 grad(E)=13.889 E(BOND)=428.183 E(ANGL)=320.037 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=882.916 E(ELEC)=-13340.645 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10979.493 grad(E)=14.331 E(BOND)=422.226 E(ANGL)=340.343 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=901.479 E(ELEC)=-13390.228 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-11040.107 grad(E)=14.130 E(BOND)=411.663 E(ANGL)=323.659 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=915.521 E(ELEC)=-13437.638 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11046.252 grad(E)=13.674 E(BOND)=411.139 E(ANGL)=310.415 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=911.949 E(ELEC)=-13426.442 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11091.310 grad(E)=13.506 E(BOND)=422.829 E(ANGL)=301.470 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=913.783 E(ELEC)=-13476.078 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 33 ------ stepsize= 0.0009 ----------------------- | Etotal =-11142.060 grad(E)=13.911 E(BOND)=502.934 E(ANGL)=298.849 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=921.044 E(ELEC)=-13611.574 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466518 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-11155.950 grad(E)=15.732 E(BOND)=684.758 E(ANGL)=398.456 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=947.970 E(ELEC)=-13933.822 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-11197.663 grad(E)=14.012 E(BOND)=591.291 E(ANGL)=321.316 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=934.839 E(ELEC)=-13791.796 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-11283.736 grad(E)=13.879 E(BOND)=603.313 E(ANGL)=317.227 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=960.784 E(ELEC)=-13911.747 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11314.322 grad(E)=14.679 E(BOND)=668.240 E(ANGL)=346.170 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=1006.139 E(ELEC)=-14081.559 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 38 ------ stepsize= -0.0002 ----------------------- | Etotal =-11319.690 grad(E)=14.301 E(BOND)=644.095 E(ANGL)=332.823 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=993.027 E(ELEC)=-14036.321 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-11390.223 grad(E)=14.509 E(BOND)=511.979 E(ANGL)=312.470 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=1016.396 E(ELEC)=-13977.756 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-11399.511 grad(E)=13.828 E(BOND)=539.876 E(ANGL)=296.849 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=1009.982 E(ELEC)=-13992.904 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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 | ------------------------------------------------------------------------------- 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 4794 X-PLOR> vector do (refx=x) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refy=y) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refz=z) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1888 atoms have been selected out of 4794 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4794 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4794 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4794 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4794 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4794 SELRPN: 0 atoms have been selected out of 4794 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14382 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12514 exclusions, 4287 interactions(1-4) and 8227 GB exclusions NBONDS: found 466608 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 =-11399.511 grad(E)=13.828 E(BOND)=539.876 E(ANGL)=296.849 | | E(DIHE)=700.461 E(IMPR)=14.890 E(VDW )=1009.982 E(ELEC)=-13992.904 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=28.139 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11374.398 grad(E)=13.604 E(BOND)=530.522 E(ANGL)=295.243 | | E(DIHE)=700.414 E(IMPR)=53.751 E(VDW )=1008.090 E(ELEC)=-13993.657 | | E(HARM)=0.001 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=28.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11400.740 grad(E)=13.799 E(BOND)=539.032 E(ANGL)=296.704 | | E(DIHE)=700.457 E(IMPR)=14.897 E(VDW )=1009.813 E(ELEC)=-13992.971 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=28.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11368.235 grad(E)=13.751 E(BOND)=534.748 E(ANGL)=295.969 | | E(DIHE)=700.436 E(IMPR)=53.693 E(VDW )=1008.951 E(ELEC)=-13993.314 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=28.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11400.995 grad(E)=13.793 E(BOND)=538.857 E(ANGL)=296.674 | | E(DIHE)=700.456 E(IMPR)=14.899 E(VDW )=1009.778 E(ELEC)=-13992.985 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=28.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11365.254 grad(E)=13.823 E(BOND)=536.796 E(ANGL)=296.321 | | E(DIHE)=700.446 E(IMPR)=53.664 E(VDW )=1009.365 E(ELEC)=-13993.150 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=28.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11401.053 grad(E)=13.791 E(BOND)=538.817 E(ANGL)=296.668 | | E(DIHE)=700.456 E(IMPR)=14.899 E(VDW )=1009.770 E(ELEC)=-13992.988 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=28.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11402.529 grad(E)=13.756 E(BOND)=537.805 E(ANGL)=296.494 | | E(DIHE)=700.451 E(IMPR)=14.908 E(VDW )=1009.567 E(ELEC)=-13993.069 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=28.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11364.521 grad(E)=13.840 E(BOND)=537.300 E(ANGL)=296.407 | | E(DIHE)=700.448 E(IMPR)=53.658 E(VDW )=1009.466 E(ELEC)=-13993.109 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11402.533 grad(E)=13.756 E(BOND)=537.802 E(ANGL)=296.494 | | E(DIHE)=700.451 E(IMPR)=14.908 E(VDW )=1009.567 E(ELEC)=-13993.069 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=28.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11402.899 grad(E)=13.747 E(BOND)=537.551 E(ANGL)=296.450 | | E(DIHE)=700.450 E(IMPR)=14.911 E(VDW )=1009.516 E(ELEC)=-13993.089 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.082 grad(E)=13.743 E(BOND)=537.425 E(ANGL)=296.429 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.491 E(ELEC)=-13993.099 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.174 grad(E)=13.741 E(BOND)=537.363 E(ANGL)=296.418 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.479 E(ELEC)=-13993.104 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11364.475 grad(E)=13.841 E(BOND)=537.331 E(ANGL)=296.413 | | E(DIHE)=700.448 E(IMPR)=53.657 E(VDW )=1009.472 E(ELEC)=-13993.107 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.174 grad(E)=13.741 E(BOND)=537.363 E(ANGL)=296.418 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.479 E(ELEC)=-13993.104 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11364.453 grad(E)=13.842 E(BOND)=537.347 E(ANGL)=296.415 | | E(DIHE)=700.449 E(IMPR)=53.657 E(VDW )=1009.475 E(ELEC)=-13993.106 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.174 grad(E)=13.741 E(BOND)=537.363 E(ANGL)=296.418 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.479 E(ELEC)=-13993.104 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11364.441 grad(E)=13.842 E(BOND)=537.355 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=53.657 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.174 grad(E)=13.741 E(BOND)=537.363 E(ANGL)=296.418 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.479 E(ELEC)=-13993.104 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.177 grad(E)=13.741 E(BOND)=537.360 E(ANGL)=296.418 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.478 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.181 grad(E)=13.740 E(BOND)=537.358 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.478 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.183 grad(E)=13.740 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11364.440 grad(E)=13.842 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=53.657 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.183 grad(E)=13.740 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11364.440 grad(E)=13.842 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=53.657 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.183 grad(E)=13.740 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11364.439 grad(E)=13.842 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=53.657 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.183 grad(E)=13.740 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11364.439 grad(E)=13.842 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=53.657 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.183 grad(E)=13.740 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11364.439 grad(E)=13.842 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=53.657 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.183 grad(E)=13.740 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.183 grad(E)=13.740 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.183 grad(E)=13.740 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 0.0000 ----------------------- | Etotal =-11364.439 grad(E)=13.842 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=53.657 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.183 grad(E)=13.740 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11364.439 grad(E)=13.842 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=53.657 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.183 grad(E)=13.740 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.183 grad(E)=13.740 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11364.439 grad(E)=13.842 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=53.657 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14382 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.184 grad(E)=13.741 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11377.972 grad(E)=13.518 E(BOND)=528.084 E(ANGL)=294.820 | | E(DIHE)=700.402 E(IMPR)=53.786 E(VDW )=1007.582 E(ELEC)=-13993.858 | | E(HARM)=0.001 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=28.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11365.649 grad(E)=13.813 E(BOND)=536.525 E(ANGL)=296.274 | | E(DIHE)=700.444 E(IMPR)=53.668 E(VDW )=1009.309 E(ELEC)=-13993.171 | | E(HARM)=0.000 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=28.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11364.449 grad(E)=13.842 E(BOND)=537.350 E(ANGL)=296.416 | | E(DIHE)=700.449 E(IMPR)=53.657 E(VDW )=1009.476 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11364.439 grad(E)=13.842 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=53.657 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.184 grad(E)=13.741 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.184 grad(E)=13.741 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11364.439 grad(E)=13.842 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=53.657 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.184 grad(E)=13.741 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11364.439 grad(E)=13.842 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=53.657 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.184 grad(E)=13.741 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.184 grad(E)=13.741 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.184 grad(E)=13.741 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.184 grad(E)=13.741 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11364.439 grad(E)=13.842 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=53.657 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4794 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4794 atoms have been selected out of 4794 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1888 atoms have been selected out of 4794 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83546 4.76728 4.32481 velocity [A/ps] : 0.00787 -0.00976 -0.01311 ang. mom. [amu A/ps] : -67989.90210 46484.23242-145395.41798 kin. ener. [Kcal/mol] : 0.09431 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83546 4.76728 4.32481 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)=-9998.332 E(kin)=1404.852 temperature=98.311 | | Etotal =-11403.184 grad(E)=13.741 E(BOND)=537.356 E(ANGL)=296.417 | | E(DIHE)=700.449 E(IMPR)=14.912 E(VDW )=1009.477 E(ELEC)=-13993.105 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=28.122 | | 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 466556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10032.856 E(kin)=1460.520 temperature=102.207 | | Etotal =-11493.376 grad(E)=14.860 E(BOND)=610.975 E(ANGL)=508.141 | | E(DIHE)=677.250 E(IMPR)=99.098 E(VDW )=609.687 E(ELEC)=-14640.867 | | E(HARM)=624.627 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=12.769 | | 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)=-9908.305 E(kin)=1445.991 temperature=101.190 | | Etotal =-11354.296 grad(E)=14.991 E(BOND)=608.554 E(ANGL)=417.273 | | E(DIHE)=683.962 E(IMPR)=93.518 E(VDW )=639.136 E(ELEC)=-14357.643 | | E(HARM)=546.454 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=10.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.700 E(kin)=94.723 temperature=6.629 | | Etotal =113.496 grad(E)=1.336 E(BOND)=70.204 E(ANGL)=46.681 | | E(DIHE)=6.226 E(IMPR)=20.035 E(VDW )=106.508 E(ELEC)=224.990 | | E(HARM)=240.091 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=5.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10363.109 E(kin)=1436.828 temperature=100.549 | | Etotal =-11799.937 grad(E)=14.447 E(BOND)=484.609 E(ANGL)=487.265 | | E(DIHE)=669.784 E(IMPR)=122.429 E(VDW )=641.996 E(ELEC)=-14872.663 | | E(HARM)=652.187 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=9.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10219.614 E(kin)=1483.496 temperature=103.814 | | Etotal =-11703.110 grad(E)=14.291 E(BOND)=585.192 E(ANGL)=472.827 | | E(DIHE)=671.396 E(IMPR)=114.209 E(VDW )=634.231 E(ELEC)=-14863.936 | | E(HARM)=667.695 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=11.126 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.407 E(kin)=52.677 temperature=3.686 | | Etotal =95.061 grad(E)=0.932 E(BOND)=68.091 E(ANGL)=37.780 | | E(DIHE)=1.646 E(IMPR)=6.286 E(VDW )=21.326 E(ELEC)=101.910 | | E(HARM)=12.878 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=0.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10063.959 E(kin)=1464.743 temperature=102.502 | | Etotal =-11528.703 grad(E)=14.641 E(BOND)=596.873 E(ANGL)=445.050 | | E(DIHE)=677.679 E(IMPR)=103.864 E(VDW )=636.684 E(ELEC)=-14610.789 | | E(HARM)=607.075 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=11.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.417 E(kin)=78.901 temperature=5.521 | | Etotal =203.413 grad(E)=1.204 E(BOND)=70.135 E(ANGL)=50.743 | | E(DIHE)=7.760 E(IMPR)=18.097 E(VDW )=76.847 E(ELEC)=307.549 | | E(HARM)=180.498 E(CDIH)=1.277 E(NCS )=0.000 E(NOE )=3.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10423.213 E(kin)=1466.606 temperature=102.632 | | Etotal =-11889.819 grad(E)=13.700 E(BOND)=609.299 E(ANGL)=430.921 | | E(DIHE)=672.980 E(IMPR)=94.555 E(VDW )=617.297 E(ELEC)=-14924.857 | | E(HARM)=595.804 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=11.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10384.843 E(kin)=1439.438 temperature=100.731 | | Etotal =-11824.281 grad(E)=13.909 E(BOND)=575.027 E(ANGL)=462.998 | | E(DIHE)=669.780 E(IMPR)=115.432 E(VDW )=637.546 E(ELEC)=-14906.857 | | E(HARM)=607.866 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=9.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.307 E(kin)=46.950 temperature=3.286 | | Etotal =51.729 grad(E)=0.856 E(BOND)=61.114 E(ANGL)=28.102 | | E(DIHE)=2.630 E(IMPR)=11.982 E(VDW )=26.419 E(ELEC)=57.788 | | E(HARM)=11.334 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=1.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10170.921 E(kin)=1456.308 temperature=101.912 | | Etotal =-11627.229 grad(E)=14.397 E(BOND)=589.591 E(ANGL)=451.033 | | E(DIHE)=675.046 E(IMPR)=107.720 E(VDW )=636.971 E(ELEC)=-14709.479 | | E(HARM)=607.339 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=10.608 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=207.561 E(kin)=70.903 temperature=4.962 | | Etotal =218.841 grad(E)=1.153 E(BOND)=68.047 E(ANGL)=45.292 | | E(DIHE)=7.504 E(IMPR)=17.202 E(VDW )=64.574 E(ELEC)=289.223 | | E(HARM)=147.522 E(CDIH)=1.227 E(NCS )=0.000 E(NOE )=3.412 | | 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 467050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10458.040 E(kin)=1414.277 temperature=98.970 | | Etotal =-11872.317 grad(E)=13.307 E(BOND)=647.060 E(ANGL)=428.648 | | E(DIHE)=688.943 E(IMPR)=88.519 E(VDW )=595.458 E(ELEC)=-14931.743 | | E(HARM)=595.473 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=10.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10457.756 E(kin)=1433.805 temperature=100.337 | | Etotal =-11891.561 grad(E)=13.725 E(BOND)=575.371 E(ANGL)=417.792 | | E(DIHE)=681.508 E(IMPR)=96.055 E(VDW )=614.949 E(ELEC)=-14884.284 | | E(HARM)=593.499 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=10.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.287 E(kin)=35.916 temperature=2.513 | | Etotal =33.414 grad(E)=0.717 E(BOND)=54.860 E(ANGL)=16.757 | | E(DIHE)=3.990 E(IMPR)=6.394 E(VDW )=12.072 E(ELEC)=51.749 | | E(HARM)=13.982 E(CDIH)=0.957 E(NCS )=0.000 E(NOE )=1.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10242.629 E(kin)=1450.682 temperature=101.518 | | Etotal =-11693.312 grad(E)=14.229 E(BOND)=586.036 E(ANGL)=442.722 | | E(DIHE)=676.662 E(IMPR)=104.804 E(VDW )=631.466 E(ELEC)=-14753.180 | | E(HARM)=603.879 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=10.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=218.539 E(kin)=64.714 temperature=4.529 | | Etotal =222.033 grad(E)=1.100 E(BOND)=65.292 E(ANGL)=42.613 | | E(DIHE)=7.352 E(IMPR)=16.052 E(VDW )=57.050 E(ELEC)=262.938 | | E(HARM)=128.089 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=3.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83415 4.76630 4.32145 velocity [A/ps] : 0.00696 -0.02711 -0.01187 ang. mom. [amu A/ps] : 149275.91075 20921.89518 49644.14541 kin. ener. [Kcal/mol] : 0.26469 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: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1888 atoms have been selected out of 4794 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83415 4.76630 4.32145 velocity [A/ps] : 0.03520 0.00570 0.01912 ang. mom. [amu A/ps] : 63892.71597 36272.13375-195577.09743 kin. ener. [Kcal/mol] : 0.46909 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83415 4.76630 4.32145 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)=-9594.536 E(kin)=2873.254 temperature=201.069 | | Etotal =-12467.790 grad(E)=13.141 E(BOND)=647.060 E(ANGL)=428.648 | | E(DIHE)=688.943 E(IMPR)=88.519 E(VDW )=595.458 E(ELEC)=-14931.743 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=10.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7846.608 E(kin)=2651.090 temperature=185.522 | | Etotal =-10497.699 grad(E)=22.810 E(BOND)=1199.077 E(ANGL)=885.761 | | E(DIHE)=679.057 E(IMPR)=121.280 E(VDW )=501.485 E(ELEC)=-14852.922 | | E(HARM)=953.144 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=13.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8513.419 E(kin)=2572.871 temperature=180.048 | | Etotal =-11086.290 grad(E)=20.607 E(BOND)=964.836 E(ANGL)=711.619 | | E(DIHE)=679.337 E(IMPR)=108.813 E(VDW )=571.363 E(ELEC)=-14896.119 | | E(HARM)=758.200 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=11.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=562.985 E(kin)=187.119 temperature=13.095 | | Etotal =468.035 grad(E)=2.029 E(BOND)=117.317 E(ANGL)=101.570 | | E(DIHE)=4.156 E(IMPR)=10.153 E(VDW )=36.074 E(ELEC)=60.942 | | E(HARM)=341.023 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=1.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7883.808 E(kin)=2835.713 temperature=198.442 | | Etotal =-10719.521 grad(E)=23.011 E(BOND)=928.786 E(ANGL)=905.071 | | E(DIHE)=664.382 E(IMPR)=135.298 E(VDW )=605.944 E(ELEC)=-14934.909 | | E(HARM)=960.049 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=12.254 | | 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)=-7853.218 E(kin)=2870.679 temperature=200.889 | | Etotal =-10723.897 grad(E)=21.929 E(BOND)=1022.695 E(ANGL)=828.076 | | E(DIHE)=673.262 E(IMPR)=131.326 E(VDW )=549.300 E(ELEC)=-14877.314 | | E(HARM)=930.932 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=12.049 | | 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)=25.605 E(kin)=121.165 temperature=8.479 | | Etotal =118.442 grad(E)=1.309 E(BOND)=92.236 E(ANGL)=63.562 | | E(DIHE)=4.920 E(IMPR)=5.999 E(VDW )=39.503 E(ELEC)=89.843 | | E(HARM)=30.840 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=0.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8183.319 E(kin)=2721.775 temperature=190.469 | | Etotal =-10905.094 grad(E)=21.268 E(BOND)=993.766 E(ANGL)=769.847 | | E(DIHE)=676.299 E(IMPR)=120.070 E(VDW )=560.331 E(ELEC)=-14886.716 | | E(HARM)=844.566 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=11.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=517.465 E(kin)=216.840 temperature=15.174 | | Etotal =386.490 grad(E)=1.831 E(BOND)=109.418 E(ANGL)=102.805 | | E(DIHE)=5.474 E(IMPR)=14.009 E(VDW )=39.403 E(ELEC)=77.338 | | E(HARM)=257.066 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=1.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7887.698 E(kin)=2915.124 temperature=203.999 | | Etotal =-10802.821 grad(E)=21.265 E(BOND)=1024.563 E(ANGL)=756.737 | | E(DIHE)=670.187 E(IMPR)=104.812 E(VDW )=550.292 E(ELEC)=-14814.011 | | E(HARM)=886.802 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=13.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7892.398 E(kin)=2860.112 temperature=200.149 | | Etotal =-10752.509 grad(E)=21.777 E(BOND)=1022.769 E(ANGL)=787.735 | | E(DIHE)=666.536 E(IMPR)=113.639 E(VDW )=599.115 E(ELEC)=-14859.737 | | E(HARM)=899.381 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=12.696 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.793 E(kin)=103.092 temperature=7.214 | | Etotal =99.906 grad(E)=1.119 E(BOND)=79.887 E(ANGL)=46.409 | | E(DIHE)=2.024 E(IMPR)=8.374 E(VDW )=20.556 E(ELEC)=65.573 | | E(HARM)=23.585 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=3.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8086.345 E(kin)=2767.887 temperature=193.695 | | Etotal =-10854.232 grad(E)=21.438 E(BOND)=1003.433 E(ANGL)=775.810 | | E(DIHE)=673.045 E(IMPR)=117.926 E(VDW )=573.259 E(ELEC)=-14877.723 | | E(HARM)=862.838 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=12.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=444.314 E(kin)=197.843 temperature=13.845 | | Etotal =328.761 grad(E)=1.646 E(BOND)=101.468 E(ANGL)=88.515 | | E(DIHE)=6.521 E(IMPR)=12.782 E(VDW )=38.861 E(ELEC)=74.716 | | E(HARM)=211.916 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=2.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7878.872 E(kin)=2810.519 temperature=196.679 | | Etotal =-10689.391 grad(E)=21.845 E(BOND)=1118.915 E(ANGL)=724.836 | | E(DIHE)=690.566 E(IMPR)=97.606 E(VDW )=637.620 E(ELEC)=-14779.184 | | E(HARM)=801.328 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=13.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7899.795 E(kin)=2855.247 temperature=199.809 | | Etotal =-10755.042 grad(E)=21.781 E(BOND)=1024.001 E(ANGL)=769.419 | | E(DIHE)=680.058 E(IMPR)=110.679 E(VDW )=548.495 E(ELEC)=-14779.614 | | E(HARM)=874.044 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=13.292 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.479 E(kin)=72.115 temperature=5.047 | | Etotal =70.759 grad(E)=0.661 E(BOND)=68.193 E(ANGL)=33.028 | | E(DIHE)=5.661 E(IMPR)=5.995 E(VDW )=32.538 E(ELEC)=45.969 | | E(HARM)=30.740 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=4.118 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8039.707 E(kin)=2789.727 temperature=195.224 | | Etotal =-10829.435 grad(E)=21.524 E(BOND)=1008.575 E(ANGL)=774.212 | | E(DIHE)=674.798 E(IMPR)=116.114 E(VDW )=567.068 E(ELEC)=-14853.196 | | E(HARM)=865.639 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=12.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=393.272 E(kin)=179.129 temperature=12.535 | | Etotal =290.103 grad(E)=1.471 E(BOND)=94.677 E(ANGL)=78.464 | | E(DIHE)=7.009 E(IMPR)=11.890 E(VDW )=38.889 E(ELEC)=80.746 | | E(HARM)=184.231 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=2.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83456 4.76865 4.32368 velocity [A/ps] : 0.00486 0.00851 -0.00456 ang. mom. [amu A/ps] : 53383.05122 676.55765 17474.96290 kin. ener. [Kcal/mol] : 0.03345 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: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1888 atoms have been selected out of 4794 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83456 4.76865 4.32368 velocity [A/ps] : -0.01183 0.01019 -0.03155 ang. mom. [amu A/ps] : 184062.62329 51236.76391 -8655.33915 kin. ener. [Kcal/mol] : 0.35492 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83456 4.76865 4.32368 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)=-7152.360 E(kin)=4338.359 temperature=303.596 | | Etotal =-11490.719 grad(E)=21.436 E(BOND)=1118.915 E(ANGL)=724.836 | | E(DIHE)=690.566 E(IMPR)=97.606 E(VDW )=637.620 E(ELEC)=-14779.184 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=13.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5011.886 E(kin)=4127.545 temperature=288.844 | | Etotal =-9139.431 grad(E)=28.733 E(BOND)=1650.854 E(ANGL)=1154.889 | | E(DIHE)=666.465 E(IMPR)=127.197 E(VDW )=498.493 E(ELEC)=-14589.195 | | E(HARM)=1323.990 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=23.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5901.764 E(kin)=3935.560 temperature=275.409 | | Etotal =-9837.324 grad(E)=26.789 E(BOND)=1455.191 E(ANGL)=1024.369 | | E(DIHE)=675.293 E(IMPR)=122.075 E(VDW )=582.515 E(ELEC)=-14738.957 | | E(HARM)=1023.096 E(CDIH)=6.291 E(NCS )=0.000 E(NOE )=12.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=715.316 E(kin)=191.683 temperature=13.414 | | Etotal =627.325 grad(E)=1.582 E(BOND)=132.341 E(ANGL)=109.893 | | E(DIHE)=7.150 E(IMPR)=10.206 E(VDW )=53.733 E(ELEC)=68.686 | | E(HARM)=455.754 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=5.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5071.309 E(kin)=4271.775 temperature=298.937 | | Etotal =-9343.085 grad(E)=28.835 E(BOND)=1450.490 E(ANGL)=1264.634 | | E(DIHE)=652.586 E(IMPR)=145.914 E(VDW )=617.583 E(ELEC)=-14725.930 | | E(HARM)=1225.075 E(CDIH)=7.363 E(NCS )=0.000 E(NOE )=19.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5029.326 E(kin)=4301.197 temperature=300.996 | | Etotal =-9330.523 grad(E)=28.283 E(BOND)=1567.392 E(ANGL)=1170.537 | | E(DIHE)=661.748 E(IMPR)=141.239 E(VDW )=557.334 E(ELEC)=-14676.985 | | E(HARM)=1226.320 E(CDIH)=6.520 E(NCS )=0.000 E(NOE )=15.371 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.156 E(kin)=100.319 temperature=7.020 | | Etotal =102.737 grad(E)=0.922 E(BOND)=71.949 E(ANGL)=57.430 | | E(DIHE)=3.110 E(IMPR)=6.217 E(VDW )=40.111 E(ELEC)=65.546 | | E(HARM)=29.462 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=3.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5465.545 E(kin)=4118.378 temperature=288.202 | | Etotal =-9583.923 grad(E)=27.536 E(BOND)=1511.292 E(ANGL)=1097.453 | | E(DIHE)=668.521 E(IMPR)=131.657 E(VDW )=569.925 E(ELEC)=-14707.971 | | E(HARM)=1124.708 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=14.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=668.338 E(kin)=238.382 temperature=16.682 | | Etotal =516.002 grad(E)=1.495 E(BOND)=120.385 E(ANGL)=114.143 | | E(DIHE)=8.733 E(IMPR)=12.776 E(VDW )=49.057 E(ELEC)=73.940 | | E(HARM)=338.548 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=4.866 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5064.772 E(kin)=4280.450 temperature=299.544 | | Etotal =-9345.222 grad(E)=28.166 E(BOND)=1570.222 E(ANGL)=1164.674 | | E(DIHE)=666.188 E(IMPR)=133.061 E(VDW )=572.664 E(ELEC)=-14622.401 | | E(HARM)=1144.045 E(CDIH)=9.417 E(NCS )=0.000 E(NOE )=16.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5105.705 E(kin)=4285.240 temperature=299.879 | | Etotal =-9390.945 grad(E)=28.152 E(BOND)=1552.758 E(ANGL)=1148.860 | | E(DIHE)=661.526 E(IMPR)=137.945 E(VDW )=589.325 E(ELEC)=-14633.933 | | E(HARM)=1131.522 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=14.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.046 E(kin)=91.831 temperature=6.426 | | Etotal =95.645 grad(E)=0.658 E(BOND)=67.350 E(ANGL)=53.229 | | E(DIHE)=7.767 E(IMPR)=6.434 E(VDW )=14.306 E(ELEC)=83.276 | | E(HARM)=34.415 E(CDIH)=2.132 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)=-5345.598 E(kin)=4173.999 temperature=292.095 | | Etotal =-9519.597 grad(E)=27.741 E(BOND)=1525.114 E(ANGL)=1114.589 | | E(DIHE)=666.189 E(IMPR)=133.753 E(VDW )=576.392 E(ELEC)=-14683.292 | | E(HARM)=1126.979 E(CDIH)=6.443 E(NCS )=0.000 E(NOE )=14.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=571.920 E(kin)=216.523 temperature=15.152 | | Etotal =434.546 grad(E)=1.311 E(BOND)=107.498 E(ANGL)=101.081 | | E(DIHE)=9.045 E(IMPR)=11.463 E(VDW )=41.908 E(ELEC)=84.703 | | E(HARM)=277.155 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=4.219 | | 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 467676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5099.025 E(kin)=4383.264 temperature=306.739 | | Etotal =-9482.290 grad(E)=27.333 E(BOND)=1560.445 E(ANGL)=1083.600 | | E(DIHE)=691.785 E(IMPR)=138.199 E(VDW )=592.142 E(ELEC)=-14578.137 | | E(HARM)=1003.375 E(CDIH)=9.661 E(NCS )=0.000 E(NOE )=16.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5050.097 E(kin)=4295.169 temperature=300.574 | | Etotal =-9345.266 grad(E)=28.250 E(BOND)=1567.870 E(ANGL)=1138.047 | | E(DIHE)=681.993 E(IMPR)=139.803 E(VDW )=580.336 E(ELEC)=-14613.984 | | E(HARM)=1140.249 E(CDIH)=7.100 E(NCS )=0.000 E(NOE )=13.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.463 E(kin)=74.468 temperature=5.211 | | Etotal =78.032 grad(E)=0.723 E(BOND)=57.162 E(ANGL)=44.612 | | E(DIHE)=4.998 E(IMPR)=2.919 E(VDW )=16.350 E(ELEC)=55.553 | | E(HARM)=79.400 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=1.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5271.723 E(kin)=4204.292 temperature=294.214 | | Etotal =-9476.014 grad(E)=27.869 E(BOND)=1535.803 E(ANGL)=1120.453 | | E(DIHE)=670.140 E(IMPR)=135.265 E(VDW )=577.378 E(ELEC)=-14665.965 | | E(HARM)=1130.297 E(CDIH)=6.607 E(NCS )=0.000 E(NOE )=14.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=511.651 E(kin)=198.244 temperature=13.873 | | Etotal =385.802 grad(E)=1.211 E(BOND)=99.129 E(ANGL)=90.906 | | E(DIHE)=10.698 E(IMPR)=10.370 E(VDW )=37.242 E(ELEC)=83.983 | | E(HARM)=243.353 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=3.739 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83544 4.77035 4.32304 velocity [A/ps] : -0.01962 0.00852 0.04396 ang. mom. [amu A/ps] : -63689.69695 -48527.15657 62264.87354 kin. ener. [Kcal/mol] : 0.68448 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: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1888 atoms have been selected out of 4794 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83544 4.77035 4.32304 velocity [A/ps] : 0.04785 -0.00526 0.03987 ang. mom. [amu A/ps] : -94210.17942-599623.06635-288003.23804 kin. ener. [Kcal/mol] : 1.11915 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83544 4.77035 4.32304 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)=-4853.034 E(kin)=5632.631 temperature=394.169 | | Etotal =-10485.665 grad(E)=26.875 E(BOND)=1560.445 E(ANGL)=1083.600 | | E(DIHE)=691.785 E(IMPR)=138.199 E(VDW )=592.142 E(ELEC)=-14578.137 | | E(HARM)=0.000 E(CDIH)=9.661 E(NCS )=0.000 E(NOE )=16.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2242.745 E(kin)=5514.281 temperature=385.887 | | Etotal =-7757.026 grad(E)=33.951 E(BOND)=2085.378 E(ANGL)=1534.777 | | E(DIHE)=674.351 E(IMPR)=160.812 E(VDW )=442.532 E(ELEC)=-14275.381 | | E(HARM)=1586.760 E(CDIH)=11.990 E(NCS )=0.000 E(NOE )=21.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3324.245 E(kin)=5288.753 temperature=370.105 | | Etotal =-8612.998 grad(E)=31.806 E(BOND)=1891.817 E(ANGL)=1357.960 | | E(DIHE)=683.755 E(IMPR)=147.785 E(VDW )=551.532 E(ELEC)=-14507.628 | | E(HARM)=1232.145 E(CDIH)=9.375 E(NCS )=0.000 E(NOE )=20.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=856.167 E(kin)=208.334 temperature=14.579 | | Etotal =743.540 grad(E)=1.556 E(BOND)=139.346 E(ANGL)=117.577 | | E(DIHE)=6.273 E(IMPR)=9.098 E(VDW )=85.422 E(ELEC)=105.538 | | E(HARM)=549.756 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=1.923 | | 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 468249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2215.059 E(kin)=5665.020 temperature=396.435 | | Etotal =-7880.078 grad(E)=34.473 E(BOND)=2040.563 E(ANGL)=1579.196 | | E(DIHE)=661.414 E(IMPR)=148.296 E(VDW )=653.448 E(ELEC)=-14510.389 | | E(HARM)=1516.953 E(CDIH)=7.623 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)=-2194.169 E(kin)=5716.605 temperature=400.045 | | Etotal =-7910.774 grad(E)=33.443 E(BOND)=2051.072 E(ANGL)=1484.846 | | E(DIHE)=672.001 E(IMPR)=152.642 E(VDW )=513.070 E(ELEC)=-14293.532 | | E(HARM)=1483.060 E(CDIH)=8.691 E(NCS )=0.000 E(NOE )=17.375 | | 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)=16.291 E(kin)=91.257 temperature=6.386 | | Etotal =89.904 grad(E)=0.736 E(BOND)=60.370 E(ANGL)=62.801 | | E(DIHE)=4.532 E(IMPR)=3.752 E(VDW )=66.137 E(ELEC)=108.949 | | E(HARM)=32.323 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=2.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2759.207 E(kin)=5502.679 temperature=385.075 | | Etotal =-8261.886 grad(E)=32.624 E(BOND)=1971.444 E(ANGL)=1421.403 | | E(DIHE)=677.878 E(IMPR)=150.214 E(VDW )=532.301 E(ELEC)=-14400.580 | | E(HARM)=1357.603 E(CDIH)=9.033 E(NCS )=0.000 E(NOE )=18.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=828.198 E(kin)=267.638 temperature=18.729 | | Etotal =635.411 grad(E)=1.467 E(BOND)=133.684 E(ANGL)=113.619 | | E(DIHE)=8.030 E(IMPR)=7.370 E(VDW )=78.774 E(ELEC)=151.537 | | E(HARM)=409.118 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=2.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2243.317 E(kin)=5650.836 temperature=395.443 | | Etotal =-7894.153 grad(E)=33.226 E(BOND)=2107.908 E(ANGL)=1457.660 | | E(DIHE)=672.532 E(IMPR)=151.353 E(VDW )=524.223 E(ELEC)=-14284.055 | | E(HARM)=1446.477 E(CDIH)=8.632 E(NCS )=0.000 E(NOE )=21.118 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2251.034 E(kin)=5717.982 temperature=400.142 | | Etotal =-7969.016 grad(E)=33.332 E(BOND)=2046.445 E(ANGL)=1487.874 | | E(DIHE)=662.213 E(IMPR)=148.893 E(VDW )=601.134 E(ELEC)=-14408.657 | | E(HARM)=1466.200 E(CDIH)=9.581 E(NCS )=0.000 E(NOE )=17.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.134 E(kin)=89.801 temperature=6.284 | | Etotal =92.961 grad(E)=0.706 E(BOND)=63.776 E(ANGL)=53.274 | | E(DIHE)=6.478 E(IMPR)=2.606 E(VDW )=53.062 E(ELEC)=94.913 | | E(HARM)=44.168 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=3.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2589.816 E(kin)=5574.447 temperature=390.097 | | Etotal =-8164.263 grad(E)=32.860 E(BOND)=1996.445 E(ANGL)=1443.560 | | E(DIHE)=672.657 E(IMPR)=149.773 E(VDW )=555.246 E(ELEC)=-14403.273 | | E(HARM)=1393.802 E(CDIH)=9.216 E(NCS )=0.000 E(NOE )=18.312 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=717.685 E(kin)=246.460 temperature=17.247 | | Etotal =539.542 grad(E)=1.309 E(BOND)=120.499 E(ANGL)=102.636 | | E(DIHE)=10.560 E(IMPR)=6.234 E(VDW )=78.283 E(ELEC)=135.374 | | E(HARM)=338.904 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=2.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2364.872 E(kin)=5806.926 temperature=406.366 | | Etotal =-8171.798 grad(E)=32.246 E(BOND)=2028.368 E(ANGL)=1373.843 | | E(DIHE)=696.221 E(IMPR)=138.285 E(VDW )=652.588 E(ELEC)=-14463.029 | | E(HARM)=1368.201 E(CDIH)=8.464 E(NCS )=0.000 E(NOE )=25.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2291.380 E(kin)=5740.087 temperature=401.689 | | Etotal =-8031.467 grad(E)=33.244 E(BOND)=2041.646 E(ANGL)=1454.673 | | E(DIHE)=680.449 E(IMPR)=148.652 E(VDW )=535.594 E(ELEC)=-14382.615 | | E(HARM)=1459.531 E(CDIH)=9.807 E(NCS )=0.000 E(NOE )=20.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.443 E(kin)=68.431 temperature=4.789 | | Etotal =81.564 grad(E)=0.580 E(BOND)=58.157 E(ANGL)=48.208 | | E(DIHE)=6.144 E(IMPR)=6.183 E(VDW )=54.268 E(ELEC)=86.259 | | E(HARM)=43.118 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=4.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2515.207 E(kin)=5615.857 temperature=392.995 | | Etotal =-8131.064 grad(E)=32.956 E(BOND)=2007.745 E(ANGL)=1446.338 | | E(DIHE)=674.605 E(IMPR)=149.493 E(VDW )=550.333 E(ELEC)=-14398.108 | | E(HARM)=1410.234 E(CDIH)=9.364 E(NCS )=0.000 E(NOE )=18.933 | | 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 200 steps ----------------------- | E(kin)+E(total)=635.215 E(kin)=227.754 temperature=15.938 | | Etotal =472.545 grad(E)=1.182 E(BOND)=110.085 E(ANGL)=92.221 | | E(DIHE)=10.220 E(IMPR)=6.240 E(VDW )=73.518 E(ELEC)=125.239 | | E(HARM)=295.664 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=3.636 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83873 4.76964 4.32034 velocity [A/ps] : -0.04263 0.04709 -0.04760 ang. mom. [amu A/ps] : 29435.83035 -34260.77964-404367.09246 kin. ener. [Kcal/mol] : 1.80465 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: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1888 atoms have been selected out of 4794 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83873 4.76964 4.32034 velocity [A/ps] : -0.03366 0.01439 0.00578 ang. mom. [amu A/ps] :-117468.57750 139125.44837 216362.18193 kin. ener. [Kcal/mol] : 0.39337 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83873 4.76964 4.32034 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)=-2380.256 E(kin)=7159.743 temperature=501.036 | | Etotal =-9539.999 grad(E)=31.709 E(BOND)=2028.368 E(ANGL)=1373.843 | | E(DIHE)=696.221 E(IMPR)=138.285 E(VDW )=652.588 E(ELEC)=-14463.029 | | E(HARM)=0.000 E(CDIH)=8.464 E(NCS )=0.000 E(NOE )=25.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=738.595 E(kin)=6918.640 temperature=484.163 | | Etotal =-6180.045 grad(E)=38.169 E(BOND)=2493.842 E(ANGL)=1915.421 | | E(DIHE)=672.061 E(IMPR)=179.247 E(VDW )=368.483 E(ELEC)=-13904.855 | | E(HARM)=2058.197 E(CDIH)=8.718 E(NCS )=0.000 E(NOE )=28.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-648.880 E(kin)=6629.601 temperature=463.936 | | Etotal =-7278.481 grad(E)=35.945 E(BOND)=2321.466 E(ANGL)=1712.706 | | E(DIHE)=685.360 E(IMPR)=155.724 E(VDW )=554.865 E(ELEC)=-14254.029 | | E(HARM)=1513.740 E(CDIH)=11.270 E(NCS )=0.000 E(NOE )=20.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1051.286 E(kin)=239.207 temperature=16.740 | | Etotal =963.302 grad(E)=1.543 E(BOND)=157.389 E(ANGL)=130.580 | | E(DIHE)=8.318 E(IMPR)=10.161 E(VDW )=148.556 E(ELEC)=167.539 | | E(HARM)=697.703 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=4.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=603.242 E(kin)=7041.919 temperature=492.790 | | Etotal =-6438.677 grad(E)=38.475 E(BOND)=2570.072 E(ANGL)=1945.685 | | E(DIHE)=668.806 E(IMPR)=185.488 E(VDW )=681.395 E(ELEC)=-14355.830 | | E(HARM)=1822.581 E(CDIH)=17.375 E(NCS )=0.000 E(NOE )=25.750 | | 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)=715.793 E(kin)=7171.475 temperature=501.857 | | Etotal =-6455.682 grad(E)=37.797 E(BOND)=2534.683 E(ANGL)=1884.337 | | E(DIHE)=667.693 E(IMPR)=182.977 E(VDW )=554.167 E(ELEC)=-14138.734 | | E(HARM)=1824.036 E(CDIH)=11.810 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.060 E(kin)=83.236 temperature=5.825 | | Etotal =119.951 grad(E)=0.568 E(BOND)=45.610 E(ANGL)=59.074 | | E(DIHE)=5.743 E(IMPR)=5.806 E(VDW )=108.977 E(ELEC)=129.461 | | E(HARM)=81.717 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=4.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=33.457 E(kin)=6900.538 temperature=482.897 | | Etotal =-6867.081 grad(E)=36.871 E(BOND)=2428.075 E(ANGL)=1798.521 | | E(DIHE)=676.526 E(IMPR)=169.350 E(VDW )=554.516 E(ELEC)=-14196.381 | | E(HARM)=1668.888 E(CDIH)=11.540 E(NCS )=0.000 E(NOE )=21.883 | | 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)=1010.801 E(kin)=324.778 temperature=22.728 | | Etotal =800.262 grad(E)=1.486 E(BOND)=157.452 E(ANGL)=132.796 | | E(DIHE)=11.363 E(IMPR)=15.942 E(VDW )=130.279 E(ELEC)=160.431 | | E(HARM)=520.389 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=4.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=555.035 E(kin)=7185.301 temperature=502.824 | | Etotal =-6630.267 grad(E)=37.171 E(BOND)=2466.742 E(ANGL)=1822.942 | | E(DIHE)=675.876 E(IMPR)=171.909 E(VDW )=486.030 E(ELEC)=-14037.144 | | E(HARM)=1754.991 E(CDIH)=8.735 E(NCS )=0.000 E(NOE )=19.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=526.622 E(kin)=7154.650 temperature=500.679 | | Etotal =-6628.027 grad(E)=37.490 E(BOND)=2500.089 E(ANGL)=1832.807 | | E(DIHE)=672.133 E(IMPR)=175.582 E(VDW )=587.253 E(ELEC)=-14230.227 | | E(HARM)=1800.296 E(CDIH)=13.006 E(NCS )=0.000 E(NOE )=21.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.002 E(kin)=57.669 temperature=4.036 | | Etotal =61.773 grad(E)=0.301 E(BOND)=41.599 E(ANGL)=43.250 | | E(DIHE)=3.888 E(IMPR)=6.379 E(VDW )=83.914 E(ELEC)=122.842 | | E(HARM)=21.007 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=2.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=197.845 E(kin)=6985.242 temperature=488.824 | | Etotal =-6787.397 grad(E)=37.078 E(BOND)=2452.079 E(ANGL)=1809.950 | | E(DIHE)=675.062 E(IMPR)=171.428 E(VDW )=565.428 E(ELEC)=-14207.663 | | E(HARM)=1712.691 E(CDIH)=12.029 E(NCS )=0.000 E(NOE )=21.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=857.845 E(kin)=292.880 temperature=20.496 | | Etotal =664.016 grad(E)=1.260 E(BOND)=135.117 E(ANGL)=112.433 | | E(DIHE)=9.768 E(IMPR)=13.843 E(VDW )=117.900 E(ELEC)=149.811 | | E(HARM)=429.559 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=4.314 | | 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 468013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=637.484 E(kin)=7253.046 temperature=507.565 | | Etotal =-6615.563 grad(E)=37.134 E(BOND)=2445.978 E(ANGL)=1798.654 | | E(DIHE)=693.060 E(IMPR)=147.224 E(VDW )=601.718 E(ELEC)=-14043.276 | | E(HARM)=1696.191 E(CDIH)=12.805 E(NCS )=0.000 E(NOE )=32.083 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=619.384 E(kin)=7133.163 temperature=499.175 | | Etotal =-6513.779 grad(E)=37.610 E(BOND)=2509.395 E(ANGL)=1837.266 | | E(DIHE)=683.346 E(IMPR)=160.766 E(VDW )=535.124 E(ELEC)=-14035.161 | | E(HARM)=1758.332 E(CDIH)=14.110 E(NCS )=0.000 E(NOE )=23.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.843 E(kin)=45.330 temperature=3.172 | | Etotal =41.457 grad(E)=0.259 E(BOND)=32.602 E(ANGL)=32.098 | | E(DIHE)=8.800 E(IMPR)=8.002 E(VDW )=33.252 E(ELEC)=22.645 | | E(HARM)=22.487 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=4.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=303.230 E(kin)=7022.222 temperature=491.412 | | Etotal =-6718.992 grad(E)=37.211 E(BOND)=2466.408 E(ANGL)=1816.779 | | E(DIHE)=677.133 E(IMPR)=168.762 E(VDW )=557.852 E(ELEC)=-14164.537 | | E(HARM)=1724.101 E(CDIH)=12.549 E(NCS )=0.000 E(NOE )=21.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=765.120 E(kin)=262.584 temperature=18.376 | | Etotal =587.499 grad(E)=1.123 E(BOND)=120.724 E(ANGL)=99.390 | | E(DIHE)=10.187 E(IMPR)=13.455 E(VDW )=104.278 E(ELEC)=150.134 | | E(HARM)=372.703 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=4.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : -0.05918 -0.05982 0.02291 ang. mom. [amu A/ps] :-171281.16949-157470.63167 296231.69354 kin. ener. [Kcal/mol] : 2.17850 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: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4794 SELRPN: 0 atoms have been selected out of 4794 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : -0.06965 0.00264 -0.01498 ang. mom. [amu A/ps] : 229495.10368 139832.94851 96790.82695 kin. ener. [Kcal/mol] : 1.45572 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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 12514 exclusions, 4287 interactions(1-4) and 8227 GB exclusions NBONDS: found 467690 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)=208.607 E(kin)=7134.241 temperature=499.251 | | Etotal =-6925.634 grad(E)=36.654 E(BOND)=2445.978 E(ANGL)=1798.654 | | E(DIHE)=2079.179 E(IMPR)=147.224 E(VDW )=601.718 E(ELEC)=-14043.276 | | E(HARM)=0.000 E(CDIH)=12.805 E(NCS )=0.000 E(NOE )=32.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-33.230 E(kin)=7208.330 temperature=504.436 | | Etotal =-7241.559 grad(E)=36.957 E(BOND)=2370.328 E(ANGL)=2088.959 | | E(DIHE)=1681.496 E(IMPR)=206.600 E(VDW )=345.106 E(ELEC)=-13990.309 | | E(HARM)=0.000 E(CDIH)=15.962 E(NCS )=0.000 E(NOE )=40.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=106.424 E(kin)=7177.593 temperature=502.285 | | Etotal =-7071.169 grad(E)=36.515 E(BOND)=2398.345 E(ANGL)=1953.297 | | E(DIHE)=1855.044 E(IMPR)=182.342 E(VDW )=536.744 E(ELEC)=-14042.505 | | E(HARM)=0.000 E(CDIH)=13.928 E(NCS )=0.000 E(NOE )=31.637 | | 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)=65.700 E(kin)=60.785 temperature=4.254 | | Etotal =96.756 grad(E)=0.414 E(BOND)=45.721 E(ANGL)=86.730 | | E(DIHE)=111.117 E(IMPR)=20.905 E(VDW )=97.658 E(ELEC)=54.618 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=6.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-495.415 E(kin)=7068.931 temperature=494.681 | | Etotal =-7564.346 grad(E)=36.563 E(BOND)=2286.664 E(ANGL)=2174.215 | | E(DIHE)=1602.810 E(IMPR)=231.653 E(VDW )=413.872 E(ELEC)=-14322.153 | | E(HARM)=0.000 E(CDIH)=16.872 E(NCS )=0.000 E(NOE )=31.720 | | 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)=-361.245 E(kin)=7199.075 temperature=503.788 | | Etotal =-7560.320 grad(E)=35.909 E(BOND)=2322.802 E(ANGL)=2062.367 | | E(DIHE)=1622.807 E(IMPR)=213.561 E(VDW )=377.236 E(ELEC)=-14204.644 | | E(HARM)=0.000 E(CDIH)=15.303 E(NCS )=0.000 E(NOE )=30.247 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.087 E(kin)=78.271 temperature=5.477 | | Etotal =113.151 grad(E)=0.615 E(BOND)=44.864 E(ANGL)=61.625 | | E(DIHE)=29.631 E(IMPR)=9.238 E(VDW )=21.862 E(ELEC)=111.207 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=5.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-127.410 E(kin)=7188.334 temperature=503.036 | | Etotal =-7315.745 grad(E)=36.212 E(BOND)=2360.573 E(ANGL)=2007.832 | | E(DIHE)=1738.925 E(IMPR)=197.952 E(VDW )=456.990 E(ELEC)=-14123.575 | | E(HARM)=0.000 E(CDIH)=14.616 E(NCS )=0.000 E(NOE )=30.942 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=255.535 E(kin)=70.894 temperature=4.961 | | Etotal =266.270 grad(E)=0.605 E(BOND)=58.977 E(ANGL)=92.919 | | E(DIHE)=141.760 E(IMPR)=22.469 E(VDW )=106.622 E(ELEC)=119.362 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=6.112 | | 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 468192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-692.084 E(kin)=7232.111 temperature=506.100 | | Etotal =-7924.195 grad(E)=35.424 E(BOND)=2194.558 E(ANGL)=2065.019 | | E(DIHE)=1637.492 E(IMPR)=227.872 E(VDW )=448.803 E(ELEC)=-14555.680 | | E(HARM)=0.000 E(CDIH)=20.270 E(NCS )=0.000 E(NOE )=37.472 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-595.166 E(kin)=7172.220 temperature=501.909 | | Etotal =-7767.386 grad(E)=35.619 E(BOND)=2286.943 E(ANGL)=2068.893 | | E(DIHE)=1597.762 E(IMPR)=225.456 E(VDW )=437.706 E(ELEC)=-14440.625 | | E(HARM)=0.000 E(CDIH)=16.872 E(NCS )=0.000 E(NOE )=39.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.197 E(kin)=65.637 temperature=4.593 | | Etotal =88.730 grad(E)=0.590 E(BOND)=54.924 E(ANGL)=54.149 | | E(DIHE)=15.735 E(IMPR)=5.390 E(VDW )=29.151 E(ELEC)=64.440 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=4.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-283.329 E(kin)=7182.963 temperature=502.660 | | Etotal =-7466.292 grad(E)=36.014 E(BOND)=2336.030 E(ANGL)=2028.186 | | E(DIHE)=1691.871 E(IMPR)=207.120 E(VDW )=450.562 E(ELEC)=-14229.258 | | E(HARM)=0.000 E(CDIH)=15.368 E(NCS )=0.000 E(NOE )=33.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=305.235 E(kin)=69.602 temperature=4.871 | | Etotal =308.577 grad(E)=0.662 E(BOND)=67.299 E(ANGL)=86.959 | | E(DIHE)=133.821 E(IMPR)=22.679 E(VDW )=89.133 E(ELEC)=182.264 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=6.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-940.986 E(kin)=7205.221 temperature=504.218 | | Etotal =-8146.207 grad(E)=34.751 E(BOND)=2185.383 E(ANGL)=2076.494 | | E(DIHE)=1577.727 E(IMPR)=249.022 E(VDW )=531.134 E(ELEC)=-14801.654 | | E(HARM)=0.000 E(CDIH)=15.040 E(NCS )=0.000 E(NOE )=20.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-803.489 E(kin)=7174.595 temperature=502.075 | | Etotal =-7978.084 grad(E)=35.328 E(BOND)=2258.023 E(ANGL)=2052.221 | | E(DIHE)=1615.523 E(IMPR)=223.347 E(VDW )=465.372 E(ELEC)=-14641.486 | | E(HARM)=0.000 E(CDIH)=16.678 E(NCS )=0.000 E(NOE )=32.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.165 E(kin)=58.094 temperature=4.065 | | Etotal =96.574 grad(E)=0.475 E(BOND)=46.348 E(ANGL)=51.936 | | E(DIHE)=21.540 E(IMPR)=10.670 E(VDW )=32.431 E(ELEC)=66.591 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=5.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-413.369 E(kin)=7180.871 temperature=502.514 | | Etotal =-7594.240 grad(E)=35.843 E(BOND)=2316.528 E(ANGL)=2034.195 | | E(DIHE)=1672.784 E(IMPR)=211.177 E(VDW )=454.265 E(ELEC)=-14332.315 | | E(HARM)=0.000 E(CDIH)=15.695 E(NCS )=0.000 E(NOE )=33.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=348.906 E(kin)=67.009 temperature=4.689 | | Etotal =350.512 grad(E)=0.688 E(BOND)=71.238 E(ANGL)=80.337 | | E(DIHE)=120.996 E(IMPR)=21.531 E(VDW )=79.137 E(ELEC)=240.595 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=6.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1201.827 E(kin)=7152.879 temperature=500.555 | | Etotal =-8354.706 grad(E)=34.716 E(BOND)=2222.245 E(ANGL)=2058.925 | | E(DIHE)=1548.069 E(IMPR)=261.178 E(VDW )=548.991 E(ELEC)=-15053.831 | | E(HARM)=0.000 E(CDIH)=14.828 E(NCS )=0.000 E(NOE )=44.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1092.696 E(kin)=7175.258 temperature=502.121 | | Etotal =-8267.953 grad(E)=34.994 E(BOND)=2227.934 E(ANGL)=2032.834 | | E(DIHE)=1567.377 E(IMPR)=253.230 E(VDW )=579.760 E(ELEC)=-14978.463 | | E(HARM)=0.000 E(CDIH)=17.336 E(NCS )=0.000 E(NOE )=32.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.683 E(kin)=55.167 temperature=3.861 | | Etotal =100.558 grad(E)=0.325 E(BOND)=40.118 E(ANGL)=46.274 | | E(DIHE)=9.451 E(IMPR)=8.200 E(VDW )=21.470 E(ELEC)=73.624 | | E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=8.907 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-549.234 E(kin)=7179.748 temperature=502.436 | | Etotal =-7728.982 grad(E)=35.673 E(BOND)=2298.809 E(ANGL)=2033.923 | | E(DIHE)=1651.703 E(IMPR)=219.587 E(VDW )=479.364 E(ELEC)=-14461.545 | | E(HARM)=0.000 E(CDIH)=16.023 E(NCS )=0.000 E(NOE )=33.153 | | 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 250 steps ----------------------- | E(kin)+E(total)=415.910 E(kin)=64.853 temperature=4.538 | | Etotal =415.850 grad(E)=0.718 E(BOND)=75.084 E(ANGL)=74.778 | | E(DIHE)=116.222 E(IMPR)=25.832 E(VDW )=87.305 E(ELEC)=337.926 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=7.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1273.781 E(kin)=7109.103 temperature=497.492 | | Etotal =-8382.884 grad(E)=34.411 E(BOND)=2251.651 E(ANGL)=2033.854 | | E(DIHE)=1537.747 E(IMPR)=256.602 E(VDW )=455.431 E(ELEC)=-14961.759 | | E(HARM)=0.000 E(CDIH)=14.648 E(NCS )=0.000 E(NOE )=28.941 | | 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)=-1259.637 E(kin)=7153.039 temperature=500.566 | | Etotal =-8412.676 grad(E)=34.783 E(BOND)=2209.760 E(ANGL)=2058.101 | | E(DIHE)=1550.699 E(IMPR)=256.074 E(VDW )=505.242 E(ELEC)=-15043.824 | | E(HARM)=0.000 E(CDIH)=15.829 E(NCS )=0.000 E(NOE )=35.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.971 E(kin)=52.095 temperature=3.646 | | Etotal =56.789 grad(E)=0.415 E(BOND)=52.124 E(ANGL)=37.319 | | E(DIHE)=11.656 E(IMPR)=5.216 E(VDW )=37.682 E(ELEC)=54.216 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=5.737 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-667.635 E(kin)=7175.297 temperature=502.124 | | Etotal =-7842.931 grad(E)=35.524 E(BOND)=2283.968 E(ANGL)=2037.952 | | E(DIHE)=1634.869 E(IMPR)=225.668 E(VDW )=483.677 E(ELEC)=-14558.591 | | E(HARM)=0.000 E(CDIH)=15.991 E(NCS )=0.000 E(NOE )=33.535 | | 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 300 steps ----------------------- | E(kin)+E(total)=463.049 E(kin)=63.689 temperature=4.457 | | Etotal =457.787 grad(E)=0.754 E(BOND)=79.071 E(ANGL)=70.520 | | E(DIHE)=112.676 E(IMPR)=27.304 E(VDW )=81.740 E(ELEC)=377.812 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=6.978 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 493818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1367.487 E(kin)=7157.842 temperature=500.903 | | Etotal =-8525.330 grad(E)=34.220 E(BOND)=2213.955 E(ANGL)=2007.636 | | E(DIHE)=1524.065 E(IMPR)=248.040 E(VDW )=501.920 E(ELEC)=-15086.039 | | E(HARM)=0.000 E(CDIH)=31.111 E(NCS )=0.000 E(NOE )=33.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1324.465 E(kin)=7156.791 temperature=500.829 | | Etotal =-8481.256 grad(E)=34.747 E(BOND)=2194.657 E(ANGL)=2063.402 | | E(DIHE)=1527.103 E(IMPR)=249.242 E(VDW )=451.249 E(ELEC)=-15019.966 | | E(HARM)=0.000 E(CDIH)=18.963 E(NCS )=0.000 E(NOE )=34.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.462 E(kin)=57.683 temperature=4.037 | | Etotal =72.007 grad(E)=0.466 E(BOND)=43.364 E(ANGL)=36.128 | | E(DIHE)=11.527 E(IMPR)=8.655 E(VDW )=23.705 E(ELEC)=27.126 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=6.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-761.468 E(kin)=7172.653 temperature=501.939 | | Etotal =-7934.121 grad(E)=35.413 E(BOND)=2271.209 E(ANGL)=2041.588 | | E(DIHE)=1619.474 E(IMPR)=229.036 E(VDW )=479.044 E(ELEC)=-14624.502 | | E(HARM)=0.000 E(CDIH)=16.416 E(NCS )=0.000 E(NOE )=33.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=486.758 E(kin)=63.199 temperature=4.423 | | Etotal =479.858 grad(E)=0.769 E(BOND)=81.267 E(ANGL)=67.294 | | E(DIHE)=111.010 E(IMPR)=26.791 E(VDW )=77.045 E(ELEC)=385.384 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=6.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1540.452 E(kin)=7171.179 temperature=501.836 | | Etotal =-8711.631 grad(E)=34.539 E(BOND)=2213.684 E(ANGL)=2037.238 | | E(DIHE)=1516.965 E(IMPR)=233.649 E(VDW )=488.181 E(ELEC)=-15247.453 | | E(HARM)=0.000 E(CDIH)=22.764 E(NCS )=0.000 E(NOE )=23.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1465.387 E(kin)=7167.883 temperature=501.605 | | Etotal =-8633.269 grad(E)=34.584 E(BOND)=2184.105 E(ANGL)=2059.450 | | E(DIHE)=1505.133 E(IMPR)=244.676 E(VDW )=501.393 E(ELEC)=-15176.189 | | E(HARM)=0.000 E(CDIH)=20.391 E(NCS )=0.000 E(NOE )=27.773 | | 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 50 steps ----------------------- | E(kin)+E(total)=58.016 E(kin)=36.343 temperature=2.543 | | Etotal =61.996 grad(E)=0.301 E(BOND)=32.077 E(ANGL)=37.942 | | E(DIHE)=12.835 E(IMPR)=9.922 E(VDW )=16.137 E(ELEC)=30.488 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=5.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-849.457 E(kin)=7172.057 temperature=501.897 | | Etotal =-8021.514 grad(E)=35.310 E(BOND)=2260.321 E(ANGL)=2043.821 | | E(DIHE)=1605.181 E(IMPR)=230.991 E(VDW )=481.838 E(ELEC)=-14693.463 | | E(HARM)=0.000 E(CDIH)=16.913 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=511.794 E(kin)=60.518 temperature=4.235 | | Etotal =505.396 grad(E)=0.778 E(BOND)=82.081 E(ANGL)=64.632 | | E(DIHE)=110.604 E(IMPR)=25.828 E(VDW )=72.672 E(ELEC)=404.179 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=6.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1435.855 E(kin)=7246.713 temperature=507.122 | | Etotal =-8682.567 grad(E)=34.186 E(BOND)=2160.620 E(ANGL)=2006.178 | | E(DIHE)=1534.306 E(IMPR)=262.107 E(VDW )=511.213 E(ELEC)=-15201.125 | | E(HARM)=0.000 E(CDIH)=14.907 E(NCS )=0.000 E(NOE )=29.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1524.161 E(kin)=7133.563 temperature=499.203 | | Etotal =-8657.724 grad(E)=34.460 E(BOND)=2183.392 E(ANGL)=2046.943 | | E(DIHE)=1523.932 E(IMPR)=254.707 E(VDW )=531.899 E(ELEC)=-15241.679 | | E(HARM)=0.000 E(CDIH)=17.529 E(NCS )=0.000 E(NOE )=25.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.306 E(kin)=55.759 temperature=3.902 | | Etotal =88.506 grad(E)=0.435 E(BOND)=41.142 E(ANGL)=38.061 | | E(DIHE)=6.632 E(IMPR)=7.150 E(VDW )=37.108 E(ELEC)=44.308 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=2.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-924.425 E(kin)=7167.780 temperature=501.598 | | Etotal =-8092.204 grad(E)=35.215 E(BOND)=2251.773 E(ANGL)=2044.168 | | E(DIHE)=1596.153 E(IMPR)=233.626 E(VDW )=487.400 E(ELEC)=-14754.376 | | E(HARM)=0.000 E(CDIH)=16.981 E(NCS )=0.000 E(NOE )=32.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=527.507 E(kin)=61.215 temperature=4.284 | | Etotal =517.582 grad(E)=0.794 E(BOND)=82.227 E(ANGL)=62.250 | | E(DIHE)=107.382 E(IMPR)=25.577 E(VDW )=71.379 E(ELEC)=418.463 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=7.019 | | 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 518390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1631.002 E(kin)=7106.317 temperature=497.297 | | Etotal =-8737.319 grad(E)=34.613 E(BOND)=2172.279 E(ANGL)=2059.641 | | E(DIHE)=1499.124 E(IMPR)=258.161 E(VDW )=385.250 E(ELEC)=-15143.285 | | E(HARM)=0.000 E(CDIH)=13.981 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1580.861 E(kin)=7167.698 temperature=501.592 | | Etotal =-8748.559 grad(E)=34.326 E(BOND)=2163.725 E(ANGL)=2027.200 | | E(DIHE)=1525.760 E(IMPR)=249.415 E(VDW )=456.809 E(ELEC)=-15216.579 | | E(HARM)=0.000 E(CDIH)=15.066 E(NCS )=0.000 E(NOE )=30.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.598 E(kin)=47.046 temperature=3.292 | | Etotal =61.405 grad(E)=0.307 E(BOND)=36.268 E(ANGL)=36.372 | | E(DIHE)=11.980 E(IMPR)=8.671 E(VDW )=30.201 E(ELEC)=27.279 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=9.275 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-990.068 E(kin)=7167.771 temperature=501.597 | | Etotal =-8157.840 grad(E)=35.126 E(BOND)=2242.969 E(ANGL)=2042.471 | | E(DIHE)=1589.114 E(IMPR)=235.205 E(VDW )=484.341 E(ELEC)=-14800.596 | | E(HARM)=0.000 E(CDIH)=16.790 E(NCS )=0.000 E(NOE )=31.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=538.144 E(kin)=59.949 temperature=4.195 | | Etotal =529.388 grad(E)=0.805 E(BOND)=83.153 E(ANGL)=60.380 | | E(DIHE)=104.107 E(IMPR)=24.874 E(VDW )=68.999 E(ELEC)=420.596 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=7.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1594.941 E(kin)=7186.848 temperature=502.932 | | Etotal =-8781.789 grad(E)=34.120 E(BOND)=2155.661 E(ANGL)=2046.451 | | E(DIHE)=1533.037 E(IMPR)=242.104 E(VDW )=406.648 E(ELEC)=-15218.599 | | E(HARM)=0.000 E(CDIH)=19.146 E(NCS )=0.000 E(NOE )=33.764 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1624.023 E(kin)=7141.750 temperature=499.776 | | Etotal =-8765.773 grad(E)=34.250 E(BOND)=2162.620 E(ANGL)=2033.462 | | E(DIHE)=1524.414 E(IMPR)=244.169 E(VDW )=422.097 E(ELEC)=-15195.507 | | E(HARM)=0.000 E(CDIH)=16.182 E(NCS )=0.000 E(NOE )=26.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.696 E(kin)=42.122 temperature=2.948 | | Etotal =52.140 grad(E)=0.233 E(BOND)=30.570 E(ANGL)=35.177 | | E(DIHE)=12.889 E(IMPR)=9.094 E(VDW )=32.340 E(ELEC)=35.797 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=3.052 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1047.700 E(kin)=7165.406 temperature=501.432 | | Etotal =-8213.106 grad(E)=35.047 E(BOND)=2235.664 E(ANGL)=2041.652 | | E(DIHE)=1583.232 E(IMPR)=236.020 E(VDW )=478.683 E(ELEC)=-14836.497 | | E(HARM)=0.000 E(CDIH)=16.734 E(NCS )=0.000 E(NOE )=31.406 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=544.606 E(kin)=59.029 temperature=4.131 | | Etotal =534.383 grad(E)=0.811 E(BOND)=83.092 E(ANGL)=58.596 | | E(DIHE)=101.064 E(IMPR)=24.014 E(VDW )=68.872 E(ELEC)=416.923 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=7.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1651.315 E(kin)=7223.959 temperature=505.529 | | Etotal =-8875.275 grad(E)=34.258 E(BOND)=2198.637 E(ANGL)=2036.329 | | E(DIHE)=1504.887 E(IMPR)=243.505 E(VDW )=491.292 E(ELEC)=-15389.290 | | E(HARM)=0.000 E(CDIH)=12.927 E(NCS )=0.000 E(NOE )=26.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1611.604 E(kin)=7153.597 temperature=500.605 | | Etotal =-8765.201 grad(E)=34.235 E(BOND)=2157.881 E(ANGL)=2057.033 | | E(DIHE)=1531.537 E(IMPR)=246.793 E(VDW )=472.530 E(ELEC)=-15280.340 | | E(HARM)=0.000 E(CDIH)=17.860 E(NCS )=0.000 E(NOE )=31.505 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.503 E(kin)=55.517 temperature=3.885 | | Etotal =60.628 grad(E)=0.250 E(BOND)=38.957 E(ANGL)=36.552 | | E(DIHE)=12.602 E(IMPR)=7.193 E(VDW )=31.765 E(ELEC)=42.688 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=4.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1094.692 E(kin)=7164.422 temperature=501.363 | | Etotal =-8259.114 grad(E)=34.979 E(BOND)=2229.182 E(ANGL)=2042.934 | | E(DIHE)=1578.924 E(IMPR)=236.918 E(VDW )=478.170 E(ELEC)=-14873.484 | | E(HARM)=0.000 E(CDIH)=16.828 E(NCS )=0.000 E(NOE )=31.414 | | 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 600 steps ----------------------- | E(kin)+E(total)=544.273 E(kin)=58.835 temperature=4.117 | | Etotal =534.189 grad(E)=0.811 E(BOND)=83.172 E(ANGL)=57.243 | | E(DIHE)=97.878 E(IMPR)=23.276 E(VDW )=66.596 E(ELEC)=417.779 | | E(HARM)=0.000 E(CDIH)=4.689 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 539684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1933.772 E(kin)=7135.090 temperature=499.310 | | Etotal =-9068.861 grad(E)=34.067 E(BOND)=2081.436 E(ANGL)=2009.901 | | E(DIHE)=1497.165 E(IMPR)=229.293 E(VDW )=432.778 E(ELEC)=-15360.050 | | E(HARM)=0.000 E(CDIH)=17.283 E(NCS )=0.000 E(NOE )=23.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1836.069 E(kin)=7176.577 temperature=502.214 | | Etotal =-9012.646 grad(E)=34.017 E(BOND)=2140.831 E(ANGL)=2007.844 | | E(DIHE)=1501.097 E(IMPR)=235.923 E(VDW )=510.127 E(ELEC)=-15456.980 | | E(HARM)=0.000 E(CDIH)=19.985 E(NCS )=0.000 E(NOE )=28.528 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.230 E(kin)=43.217 temperature=3.024 | | Etotal =84.129 grad(E)=0.197 E(BOND)=43.837 E(ANGL)=46.242 | | E(DIHE)=8.350 E(IMPR)=13.096 E(VDW )=37.762 E(ELEC)=46.962 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=4.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1151.721 E(kin)=7165.357 temperature=501.428 | | Etotal =-8317.078 grad(E)=34.905 E(BOND)=2222.386 E(ANGL)=2040.234 | | E(DIHE)=1572.937 E(IMPR)=236.841 E(VDW )=480.628 E(ELEC)=-14918.368 | | E(HARM)=0.000 E(CDIH)=17.071 E(NCS )=0.000 E(NOE )=31.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=559.541 E(kin)=57.874 temperature=4.050 | | Etotal =551.607 grad(E)=0.822 E(BOND)=84.188 E(ANGL)=57.242 | | E(DIHE)=96.326 E(IMPR)=22.657 E(VDW )=65.392 E(ELEC)=430.649 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=6.856 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 546010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1939.242 E(kin)=7098.270 temperature=496.734 | | Etotal =-9037.512 grad(E)=34.413 E(BOND)=2104.452 E(ANGL)=2054.148 | | E(DIHE)=1470.852 E(IMPR)=248.999 E(VDW )=408.467 E(ELEC)=-15363.917 | | E(HARM)=0.000 E(CDIH)=18.469 E(NCS )=0.000 E(NOE )=21.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1878.736 E(kin)=7146.143 temperature=500.084 | | Etotal =-9024.879 grad(E)=33.977 E(BOND)=2125.128 E(ANGL)=2050.775 | | E(DIHE)=1489.997 E(IMPR)=234.600 E(VDW )=400.985 E(ELEC)=-15369.798 | | E(HARM)=0.000 E(CDIH)=17.933 E(NCS )=0.000 E(NOE )=25.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.632 E(kin)=53.163 temperature=3.720 | | Etotal =62.901 grad(E)=0.287 E(BOND)=35.350 E(ANGL)=42.744 | | E(DIHE)=10.602 E(IMPR)=9.578 E(VDW )=23.853 E(ELEC)=15.513 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=5.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1203.651 E(kin)=7163.984 temperature=501.332 | | Etotal =-8367.635 grad(E)=34.839 E(BOND)=2215.439 E(ANGL)=2040.987 | | E(DIHE)=1567.013 E(IMPR)=236.681 E(VDW )=474.939 E(ELEC)=-14950.613 | | E(HARM)=0.000 E(CDIH)=17.133 E(NCS )=0.000 E(NOE )=30.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=570.865 E(kin)=57.763 temperature=4.042 | | Etotal =562.181 grad(E)=0.831 E(BOND)=85.428 E(ANGL)=56.396 | | E(DIHE)=95.290 E(IMPR)=21.990 E(VDW )=66.573 E(ELEC)=430.981 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=6.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1921.875 E(kin)=7145.036 temperature=500.006 | | Etotal =-9066.911 grad(E)=34.178 E(BOND)=2117.549 E(ANGL)=2090.559 | | E(DIHE)=1460.822 E(IMPR)=252.310 E(VDW )=395.697 E(ELEC)=-15430.714 | | E(HARM)=0.000 E(CDIH)=24.739 E(NCS )=0.000 E(NOE )=22.127 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1932.373 E(kin)=7142.805 temperature=499.850 | | Etotal =-9075.177 grad(E)=34.061 E(BOND)=2125.838 E(ANGL)=2041.826 | | E(DIHE)=1476.481 E(IMPR)=240.107 E(VDW )=373.288 E(ELEC)=-15381.952 | | E(HARM)=0.000 E(CDIH)=20.441 E(NCS )=0.000 E(NOE )=28.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.915 E(kin)=31.346 temperature=2.194 | | Etotal =36.649 grad(E)=0.247 E(BOND)=35.484 E(ANGL)=36.478 | | E(DIHE)=7.241 E(IMPR)=12.618 E(VDW )=34.750 E(ELEC)=41.475 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=6.647 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1252.232 E(kin)=7162.572 temperature=501.234 | | Etotal =-8414.805 grad(E)=34.787 E(BOND)=2209.466 E(ANGL)=2041.043 | | E(DIHE)=1560.978 E(IMPR)=236.909 E(VDW )=468.163 E(ELEC)=-14979.369 | | E(HARM)=0.000 E(CDIH)=17.353 E(NCS )=0.000 E(NOE )=30.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=580.717 E(kin)=56.635 temperature=3.963 | | Etotal =571.154 grad(E)=0.828 E(BOND)=85.994 E(ANGL)=55.292 | | E(DIHE)=94.807 E(IMPR)=21.510 E(VDW )=69.713 E(ELEC)=430.178 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=6.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1944.157 E(kin)=7169.063 temperature=501.688 | | Etotal =-9113.219 grad(E)=33.856 E(BOND)=2082.713 E(ANGL)=2028.735 | | E(DIHE)=1451.330 E(IMPR)=238.772 E(VDW )=415.337 E(ELEC)=-15370.217 | | E(HARM)=0.000 E(CDIH)=16.159 E(NCS )=0.000 E(NOE )=23.952 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1949.837 E(kin)=7148.023 temperature=500.215 | | Etotal =-9097.861 grad(E)=34.057 E(BOND)=2130.636 E(ANGL)=2038.945 | | E(DIHE)=1455.880 E(IMPR)=247.375 E(VDW )=419.498 E(ELEC)=-15432.462 | | E(HARM)=0.000 E(CDIH)=16.319 E(NCS )=0.000 E(NOE )=25.948 | | 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)=18.753 E(kin)=35.199 temperature=2.463 | | Etotal =36.124 grad(E)=0.204 E(BOND)=27.638 E(ANGL)=35.026 | | E(DIHE)=5.043 E(IMPR)=10.585 E(VDW )=20.290 E(ELEC)=27.692 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=6.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1295.833 E(kin)=7161.663 temperature=501.170 | | Etotal =-8457.496 grad(E)=34.741 E(BOND)=2204.539 E(ANGL)=2040.912 | | E(DIHE)=1554.409 E(IMPR)=237.564 E(VDW )=465.121 E(ELEC)=-15007.687 | | E(HARM)=0.000 E(CDIH)=17.288 E(NCS )=0.000 E(NOE )=30.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=587.104 E(kin)=55.650 temperature=3.894 | | Etotal =577.276 grad(E)=0.823 E(BOND)=85.700 E(ANGL)=54.250 | | E(DIHE)=95.265 E(IMPR)=21.147 E(VDW )=68.707 E(ELEC)=430.772 | | E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=7.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1929.254 E(kin)=7162.137 temperature=501.203 | | Etotal =-9091.391 grad(E)=33.991 E(BOND)=2137.777 E(ANGL)=2013.029 | | E(DIHE)=1469.204 E(IMPR)=243.474 E(VDW )=293.198 E(ELEC)=-15291.930 | | E(HARM)=0.000 E(CDIH)=14.185 E(NCS )=0.000 E(NOE )=29.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1905.741 E(kin)=7143.708 temperature=499.913 | | Etotal =-9049.448 grad(E)=34.120 E(BOND)=2138.924 E(ANGL)=2003.373 | | E(DIHE)=1474.008 E(IMPR)=244.058 E(VDW )=349.358 E(ELEC)=-15298.993 | | E(HARM)=0.000 E(CDIH)=15.773 E(NCS )=0.000 E(NOE )=24.051 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.382 E(kin)=41.122 temperature=2.878 | | Etotal =48.472 grad(E)=0.313 E(BOND)=30.266 E(ANGL)=32.604 | | E(DIHE)=15.358 E(IMPR)=7.702 E(VDW )=44.362 E(ELEC)=36.099 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=4.539 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1331.710 E(kin)=7160.607 temperature=501.096 | | Etotal =-8492.317 grad(E)=34.705 E(BOND)=2200.679 E(ANGL)=2038.704 | | E(DIHE)=1549.680 E(IMPR)=237.946 E(VDW )=458.311 E(ELEC)=-15024.823 | | E(HARM)=0.000 E(CDIH)=17.199 E(NCS )=0.000 E(NOE )=29.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=587.419 E(kin)=55.064 temperature=3.853 | | Etotal =577.220 grad(E)=0.815 E(BOND)=84.881 E(ANGL)=53.949 | | E(DIHE)=94.410 E(IMPR)=20.657 E(VDW )=72.806 E(ELEC)=423.584 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=7.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1984.065 E(kin)=7158.640 temperature=500.958 | | Etotal =-9142.705 grad(E)=33.707 E(BOND)=2087.426 E(ANGL)=1976.608 | | E(DIHE)=1455.650 E(IMPR)=241.950 E(VDW )=334.821 E(ELEC)=-15281.001 | | E(HARM)=0.000 E(CDIH)=16.244 E(NCS )=0.000 E(NOE )=25.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1957.908 E(kin)=7150.884 temperature=500.416 | | Etotal =-9108.791 grad(E)=34.047 E(BOND)=2126.747 E(ANGL)=2009.239 | | E(DIHE)=1474.510 E(IMPR)=241.030 E(VDW )=307.567 E(ELEC)=-15311.904 | | E(HARM)=0.000 E(CDIH)=13.494 E(NCS )=0.000 E(NOE )=30.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.631 E(kin)=40.367 temperature=2.825 | | Etotal =46.507 grad(E)=0.323 E(BOND)=29.570 E(ANGL)=41.692 | | E(DIHE)=9.086 E(IMPR)=9.147 E(VDW )=13.870 E(ELEC)=36.229 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=5.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1366.498 E(kin)=7160.067 temperature=501.058 | | Etotal =-8526.565 grad(E)=34.668 E(BOND)=2196.572 E(ANGL)=2037.067 | | E(DIHE)=1545.503 E(IMPR)=238.117 E(VDW )=449.937 E(ELEC)=-15040.772 | | E(HARM)=0.000 E(CDIH)=16.993 E(NCS )=0.000 E(NOE )=30.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=588.642 E(kin)=54.398 temperature=3.807 | | Etotal =578.561 grad(E)=0.810 E(BOND)=84.498 E(ANGL)=53.767 | | E(DIHE)=93.376 E(IMPR)=20.203 E(VDW )=78.799 E(ELEC)=416.956 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=6.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2065.234 E(kin)=7039.291 temperature=492.606 | | Etotal =-9104.525 grad(E)=34.427 E(BOND)=2201.647 E(ANGL)=1954.797 | | E(DIHE)=1442.052 E(IMPR)=245.356 E(VDW )=346.634 E(ELEC)=-15356.269 | | E(HARM)=0.000 E(CDIH)=15.640 E(NCS )=0.000 E(NOE )=45.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1963.115 E(kin)=7152.990 temperature=500.563 | | Etotal =-9116.105 grad(E)=34.103 E(BOND)=2133.683 E(ANGL)=1962.784 | | E(DIHE)=1454.300 E(IMPR)=237.614 E(VDW )=352.605 E(ELEC)=-15305.168 | | E(HARM)=0.000 E(CDIH)=17.294 E(NCS )=0.000 E(NOE )=30.782 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.852 E(kin)=49.490 temperature=3.463 | | Etotal =72.839 grad(E)=0.237 E(BOND)=35.311 E(ANGL)=32.108 | | E(DIHE)=4.530 E(IMPR)=8.837 E(VDW )=24.384 E(ELEC)=78.045 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=6.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1397.899 E(kin)=7159.694 temperature=501.032 | | Etotal =-8557.594 grad(E)=34.638 E(BOND)=2193.262 E(ANGL)=2033.157 | | E(DIHE)=1540.703 E(IMPR)=238.090 E(VDW )=444.814 E(ELEC)=-15054.688 | | E(HARM)=0.000 E(CDIH)=17.009 E(NCS )=0.000 E(NOE )=30.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=588.338 E(kin)=54.173 temperature=3.791 | | Etotal =578.554 grad(E)=0.800 E(BOND)=83.827 E(ANGL)=55.391 | | E(DIHE)=93.145 E(IMPR)=19.768 E(VDW )=79.913 E(ELEC)=410.498 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=6.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2080.071 E(kin)=7165.683 temperature=501.451 | | Etotal =-9245.754 grad(E)=34.091 E(BOND)=2099.367 E(ANGL)=1939.475 | | E(DIHE)=1450.572 E(IMPR)=247.136 E(VDW )=327.866 E(ELEC)=-15343.158 | | E(HARM)=0.000 E(CDIH)=10.152 E(NCS )=0.000 E(NOE )=22.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2025.888 E(kin)=7149.440 temperature=500.315 | | Etotal =-9175.328 grad(E)=34.081 E(BOND)=2126.987 E(ANGL)=1964.532 | | E(DIHE)=1452.678 E(IMPR)=246.869 E(VDW )=357.938 E(ELEC)=-15368.070 | | E(HARM)=0.000 E(CDIH)=15.538 E(NCS )=0.000 E(NOE )=28.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.511 E(kin)=40.506 temperature=2.835 | | Etotal =46.831 grad(E)=0.243 E(BOND)=26.084 E(ANGL)=42.926 | | E(DIHE)=6.519 E(IMPR)=8.984 E(VDW )=27.294 E(ELEC)=37.255 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=6.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1429.299 E(kin)=7159.182 temperature=500.996 | | Etotal =-8588.480 grad(E)=34.611 E(BOND)=2189.948 E(ANGL)=2029.726 | | E(DIHE)=1536.302 E(IMPR)=238.529 E(VDW )=440.470 E(ELEC)=-15070.357 | | E(HARM)=0.000 E(CDIH)=16.936 E(NCS )=0.000 E(NOE )=29.965 | | E(COUP)=0.000 E(CARB)=0.000 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)=589.569 E(kin)=53.620 temperature=3.752 | | Etotal =579.848 grad(E)=0.791 E(BOND)=83.176 E(ANGL)=56.838 | | E(DIHE)=92.803 E(IMPR)=19.466 E(VDW )=80.390 E(ELEC)=405.977 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=6.944 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1865.764 E(kin)=7118.319 temperature=498.137 | | Etotal =-8984.084 grad(E)=34.457 E(BOND)=2163.170 E(ANGL)=1970.221 | | E(DIHE)=1467.111 E(IMPR)=234.290 E(VDW )=288.955 E(ELEC)=-15139.152 | | E(HARM)=0.000 E(CDIH)=12.139 E(NCS )=0.000 E(NOE )=19.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1989.945 E(kin)=7117.459 temperature=498.077 | | Etotal =-9107.403 grad(E)=34.188 E(BOND)=2134.996 E(ANGL)=1979.042 | | E(DIHE)=1444.965 E(IMPR)=229.977 E(VDW )=315.324 E(ELEC)=-15251.426 | | E(HARM)=0.000 E(CDIH)=13.492 E(NCS )=0.000 E(NOE )=26.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.198 E(kin)=31.376 temperature=2.196 | | Etotal =85.772 grad(E)=0.212 E(BOND)=31.616 E(ANGL)=28.145 | | E(DIHE)=12.335 E(IMPR)=7.839 E(VDW )=21.951 E(ELEC)=59.316 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=6.031 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1455.996 E(kin)=7157.195 temperature=500.857 | | Etotal =-8613.191 grad(E)=34.590 E(BOND)=2187.331 E(ANGL)=2027.313 | | E(DIHE)=1531.953 E(IMPR)=238.122 E(VDW )=434.511 E(ELEC)=-15078.979 | | E(HARM)=0.000 E(CDIH)=16.772 E(NCS )=0.000 E(NOE )=29.787 | | 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 1050 steps ----------------------- | E(kin)+E(total)=587.847 E(kin)=53.516 temperature=3.745 | | Etotal =576.867 grad(E)=0.779 E(BOND)=82.300 E(ANGL)=56.841 | | E(DIHE)=92.671 E(IMPR)=19.161 E(VDW )=82.994 E(ELEC)=398.276 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=6.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1941.887 E(kin)=7251.393 temperature=507.449 | | Etotal =-9193.280 grad(E)=33.772 E(BOND)=2123.714 E(ANGL)=1918.597 | | E(DIHE)=1465.825 E(IMPR)=241.990 E(VDW )=218.652 E(ELEC)=-15208.183 | | E(HARM)=0.000 E(CDIH)=7.161 E(NCS )=0.000 E(NOE )=38.964 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1855.586 E(kin)=7156.896 temperature=500.836 | | Etotal =-9012.483 grad(E)=34.391 E(BOND)=2151.657 E(ANGL)=1970.840 | | E(DIHE)=1465.514 E(IMPR)=245.977 E(VDW )=236.737 E(ELEC)=-15125.738 | | E(HARM)=0.000 E(CDIH)=16.582 E(NCS )=0.000 E(NOE )=25.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.845 E(kin)=42.562 temperature=2.978 | | Etotal =61.360 grad(E)=0.229 E(BOND)=39.535 E(ANGL)=29.482 | | E(DIHE)=6.471 E(IMPR)=8.890 E(VDW )=20.264 E(ELEC)=36.047 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=6.022 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1474.159 E(kin)=7157.181 temperature=500.856 | | Etotal =-8631.341 grad(E)=34.581 E(BOND)=2185.710 E(ANGL)=2024.746 | | E(DIHE)=1528.933 E(IMPR)=238.479 E(VDW )=425.521 E(ELEC)=-15081.104 | | E(HARM)=0.000 E(CDIH)=16.763 E(NCS )=0.000 E(NOE )=29.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=580.374 E(kin)=53.067 temperature=3.714 | | Etotal =569.858 grad(E)=0.764 E(BOND)=81.189 E(ANGL)=57.114 | | E(DIHE)=91.602 E(IMPR)=18.887 E(VDW )=91.053 E(ELEC)=389.316 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=6.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1853.611 E(kin)=7188.425 temperature=503.043 | | Etotal =-9042.036 grad(E)=33.756 E(BOND)=2141.784 E(ANGL)=2013.334 | | E(DIHE)=1461.845 E(IMPR)=233.994 E(VDW )=284.770 E(ELEC)=-15222.028 | | E(HARM)=0.000 E(CDIH)=12.851 E(NCS )=0.000 E(NOE )=31.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1903.099 E(kin)=7132.287 temperature=499.114 | | Etotal =-9035.386 grad(E)=34.324 E(BOND)=2151.343 E(ANGL)=1982.694 | | E(DIHE)=1467.640 E(IMPR)=240.317 E(VDW )=246.499 E(ELEC)=-15171.033 | | E(HARM)=0.000 E(CDIH)=15.721 E(NCS )=0.000 E(NOE )=31.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.355 E(kin)=47.178 temperature=3.301 | | Etotal =60.766 grad(E)=0.339 E(BOND)=33.774 E(ANGL)=41.488 | | E(DIHE)=4.865 E(IMPR)=9.129 E(VDW )=21.013 E(ELEC)=30.660 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=7.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1492.809 E(kin)=7156.099 temperature=500.781 | | Etotal =-8648.908 grad(E)=34.570 E(BOND)=2184.216 E(ANGL)=2022.917 | | E(DIHE)=1526.268 E(IMPR)=238.559 E(VDW )=417.738 E(ELEC)=-15085.014 | | E(HARM)=0.000 E(CDIH)=16.718 E(NCS )=0.000 E(NOE )=29.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=574.382 E(kin)=53.068 temperature=3.714 | | Etotal =563.533 grad(E)=0.752 E(BOND)=80.024 E(ANGL)=57.171 | | E(DIHE)=90.462 E(IMPR)=18.574 E(VDW )=96.345 E(ELEC)=381.254 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=6.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1877.896 E(kin)=7183.673 temperature=502.710 | | Etotal =-9061.569 grad(E)=33.917 E(BOND)=2101.035 E(ANGL)=2031.298 | | E(DIHE)=1451.322 E(IMPR)=246.038 E(VDW )=203.014 E(ELEC)=-15134.315 | | E(HARM)=0.000 E(CDIH)=17.568 E(NCS )=0.000 E(NOE )=22.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1887.223 E(kin)=7148.584 temperature=500.255 | | Etotal =-9035.808 grad(E)=34.305 E(BOND)=2151.039 E(ANGL)=1996.197 | | E(DIHE)=1462.485 E(IMPR)=244.067 E(VDW )=246.614 E(ELEC)=-15180.489 | | E(HARM)=0.000 E(CDIH)=17.773 E(NCS )=0.000 E(NOE )=26.507 | | 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)=40.772 E(kin)=48.997 temperature=3.429 | | Etotal =59.881 grad(E)=0.307 E(BOND)=40.359 E(ANGL)=39.098 | | E(DIHE)=7.553 E(IMPR)=11.739 E(VDW )=41.103 E(ELEC)=36.066 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=3.883 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1509.243 E(kin)=7155.786 temperature=500.759 | | Etotal =-8665.029 grad(E)=34.559 E(BOND)=2182.833 E(ANGL)=2021.804 | | E(DIHE)=1523.610 E(IMPR)=238.789 E(VDW )=410.607 E(ELEC)=-15088.993 | | E(HARM)=0.000 E(CDIH)=16.762 E(NCS )=0.000 E(NOE )=29.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=567.846 E(kin)=52.926 temperature=3.704 | | Etotal =557.193 grad(E)=0.741 E(BOND)=79.050 E(ANGL)=56.785 | | E(DIHE)=89.483 E(IMPR)=18.373 E(VDW )=100.674 E(ELEC)=373.786 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=6.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1886.083 E(kin)=7127.015 temperature=498.745 | | Etotal =-9013.098 grad(E)=34.851 E(BOND)=2170.825 E(ANGL)=1952.794 | | E(DIHE)=1480.809 E(IMPR)=217.327 E(VDW )=267.184 E(ELEC)=-15149.343 | | E(HARM)=0.000 E(CDIH)=23.260 E(NCS )=0.000 E(NOE )=24.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1868.476 E(kin)=7146.792 temperature=500.129 | | Etotal =-9015.268 grad(E)=34.411 E(BOND)=2152.544 E(ANGL)=1996.638 | | E(DIHE)=1466.482 E(IMPR)=237.022 E(VDW )=204.898 E(ELEC)=-15120.817 | | E(HARM)=0.000 E(CDIH)=15.935 E(NCS )=0.000 E(NOE )=32.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.075 E(kin)=40.280 temperature=2.819 | | Etotal =43.873 grad(E)=0.390 E(BOND)=36.959 E(ANGL)=38.248 | | E(DIHE)=11.741 E(IMPR)=7.230 E(VDW )=21.579 E(ELEC)=31.078 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=6.140 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1523.612 E(kin)=7155.426 temperature=500.733 | | Etotal =-8679.038 grad(E)=34.553 E(BOND)=2181.622 E(ANGL)=2020.797 | | E(DIHE)=1521.325 E(IMPR)=238.718 E(VDW )=402.379 E(ELEC)=-15090.265 | | E(HARM)=0.000 E(CDIH)=16.729 E(NCS )=0.000 E(NOE )=29.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=560.814 E(kin)=52.508 temperature=3.675 | | Etotal =550.302 grad(E)=0.731 E(BOND)=78.030 E(ANGL)=56.377 | | E(DIHE)=88.418 E(IMPR)=18.063 E(VDW )=106.646 E(ELEC)=366.340 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=6.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1809.573 E(kin)=7090.463 temperature=496.187 | | Etotal =-8900.036 grad(E)=35.185 E(BOND)=2259.445 E(ANGL)=1963.219 | | E(DIHE)=1474.170 E(IMPR)=215.900 E(VDW )=284.185 E(ELEC)=-15144.000 | | E(HARM)=0.000 E(CDIH)=18.261 E(NCS )=0.000 E(NOE )=28.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1874.328 E(kin)=7135.674 temperature=499.351 | | Etotal =-9010.003 grad(E)=34.452 E(BOND)=2159.279 E(ANGL)=2006.257 | | E(DIHE)=1465.484 E(IMPR)=221.394 E(VDW )=247.886 E(ELEC)=-15156.208 | | E(HARM)=0.000 E(CDIH)=17.163 E(NCS )=0.000 E(NOE )=28.743 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.676 E(kin)=43.994 temperature=3.079 | | Etotal =57.969 grad(E)=0.350 E(BOND)=34.832 E(ANGL)=41.505 | | E(DIHE)=5.890 E(IMPR)=5.884 E(VDW )=24.144 E(ELEC)=28.856 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=3.051 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-1537.101 E(kin)=7154.666 temperature=500.680 | | Etotal =-8691.768 grad(E)=34.549 E(BOND)=2180.762 E(ANGL)=2020.238 | | E(DIHE)=1519.177 E(IMPR)=238.052 E(VDW )=396.437 E(ELEC)=-15092.802 | | E(HARM)=0.000 E(CDIH)=16.745 E(NCS )=0.000 E(NOE )=29.623 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=554.083 E(kin)=52.345 temperature=3.663 | | Etotal =543.475 grad(E)=0.720 E(BOND)=76.940 E(ANGL)=55.948 | | E(DIHE)=87.372 E(IMPR)=18.060 E(VDW )=108.817 E(ELEC)=359.494 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=6.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1882.679 E(kin)=7160.453 temperature=501.085 | | Etotal =-9043.132 grad(E)=34.529 E(BOND)=2164.896 E(ANGL)=1965.263 | | E(DIHE)=1426.101 E(IMPR)=229.919 E(VDW )=371.888 E(ELEC)=-15253.647 | | E(HARM)=0.000 E(CDIH)=16.739 E(NCS )=0.000 E(NOE )=35.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1869.321 E(kin)=7153.820 temperature=500.621 | | Etotal =-9023.141 grad(E)=34.464 E(BOND)=2168.029 E(ANGL)=2013.481 | | E(DIHE)=1455.892 E(IMPR)=221.460 E(VDW )=337.296 E(ELEC)=-15266.217 | | E(HARM)=0.000 E(CDIH)=16.125 E(NCS )=0.000 E(NOE )=30.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.309 E(kin)=45.724 temperature=3.200 | | Etotal =58.460 grad(E)=0.312 E(BOND)=41.574 E(ANGL)=41.490 | | E(DIHE)=14.122 E(IMPR)=4.647 E(VDW )=49.712 E(ELEC)=67.796 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=7.965 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1549.406 E(kin)=7154.635 temperature=500.678 | | Etotal =-8704.041 grad(E)=34.546 E(BOND)=2180.291 E(ANGL)=2019.988 | | E(DIHE)=1516.833 E(IMPR)=237.437 E(VDW )=394.247 E(ELEC)=-15099.225 | | E(HARM)=0.000 E(CDIH)=16.722 E(NCS )=0.000 E(NOE )=29.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=547.400 E(kin)=52.115 temperature=3.647 | | Etotal =537.093 grad(E)=0.709 E(BOND)=75.962 E(ANGL)=55.495 | | E(DIHE)=86.610 E(IMPR)=18.019 E(VDW )=107.790 E(ELEC)=354.531 | | E(HARM)=0.000 E(CDIH)=4.745 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 | ------------------------------------------------------------------------------- NBONDS: found 568615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1901.314 E(kin)=7085.492 temperature=495.839 | | Etotal =-8986.805 grad(E)=35.038 E(BOND)=2201.753 E(ANGL)=1950.451 | | E(DIHE)=1468.922 E(IMPR)=214.162 E(VDW )=205.066 E(ELEC)=-15077.260 | | E(HARM)=0.000 E(CDIH)=19.420 E(NCS )=0.000 E(NOE )=30.682 | | 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)=-1916.629 E(kin)=7147.226 temperature=500.160 | | Etotal =-9063.855 grad(E)=34.473 E(BOND)=2162.423 E(ANGL)=1968.648 | | E(DIHE)=1463.646 E(IMPR)=224.372 E(VDW )=284.513 E(ELEC)=-15210.859 | | E(HARM)=0.000 E(CDIH)=17.495 E(NCS )=0.000 E(NOE )=25.908 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.609 E(kin)=44.238 temperature=3.096 | | Etotal =50.304 grad(E)=0.456 E(BOND)=39.692 E(ANGL)=26.821 | | E(DIHE)=14.896 E(IMPR)=7.873 E(VDW )=42.322 E(ELEC)=46.278 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=4.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1562.521 E(kin)=7154.370 temperature=500.660 | | Etotal =-8716.891 grad(E)=34.544 E(BOND)=2179.653 E(ANGL)=2018.154 | | E(DIHE)=1514.934 E(IMPR)=236.970 E(VDW )=390.328 E(ELEC)=-15103.211 | | E(HARM)=0.000 E(CDIH)=16.750 E(NCS )=0.000 E(NOE )=29.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=541.855 E(kin)=51.872 temperature=3.630 | | Etotal =531.710 grad(E)=0.702 E(BOND)=75.043 E(ANGL)=55.553 | | E(DIHE)=85.666 E(IMPR)=17.922 E(VDW )=108.086 E(ELEC)=348.868 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=6.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1788.382 E(kin)=7189.915 temperature=503.147 | | Etotal =-8978.297 grad(E)=34.650 E(BOND)=2169.212 E(ANGL)=1971.531 | | E(DIHE)=1451.256 E(IMPR)=231.557 E(VDW )=151.171 E(ELEC)=-15002.654 | | E(HARM)=0.000 E(CDIH)=11.688 E(NCS )=0.000 E(NOE )=37.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1778.723 E(kin)=7132.869 temperature=499.155 | | Etotal =-8911.593 grad(E)=34.628 E(BOND)=2164.468 E(ANGL)=1992.187 | | E(DIHE)=1460.261 E(IMPR)=232.707 E(VDW )=192.443 E(ELEC)=-14997.623 | | E(HARM)=0.000 E(CDIH)=18.422 E(NCS )=0.000 E(NOE )=25.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.715 E(kin)=50.155 temperature=3.510 | | Etotal =70.635 grad(E)=0.305 E(BOND)=30.624 E(ANGL)=28.966 | | E(DIHE)=6.894 E(IMPR)=7.364 E(VDW )=36.210 E(ELEC)=55.730 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=6.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1569.976 E(kin)=7153.629 temperature=500.608 | | Etotal =-8723.605 grad(E)=34.546 E(BOND)=2179.129 E(ANGL)=2017.259 | | E(DIHE)=1513.049 E(IMPR)=236.823 E(VDW )=383.504 E(ELEC)=-15099.571 | | E(HARM)=0.000 E(CDIH)=16.808 E(NCS )=0.000 E(NOE )=29.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=534.043 E(kin)=51.962 temperature=3.636 | | Etotal =523.833 grad(E)=0.692 E(BOND)=74.008 E(ANGL)=55.056 | | E(DIHE)=84.775 E(IMPR)=17.680 E(VDW )=112.377 E(ELEC)=343.498 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=6.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1859.285 E(kin)=7160.886 temperature=501.116 | | Etotal =-9020.171 grad(E)=34.286 E(BOND)=2121.773 E(ANGL)=1980.452 | | E(DIHE)=1450.522 E(IMPR)=235.858 E(VDW )=304.945 E(ELEC)=-15159.627 | | E(HARM)=0.000 E(CDIH)=13.906 E(NCS )=0.000 E(NOE )=32.001 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1785.790 E(kin)=7151.534 temperature=500.461 | | Etotal =-8937.324 grad(E)=34.650 E(BOND)=2169.106 E(ANGL)=1997.344 | | E(DIHE)=1449.231 E(IMPR)=233.311 E(VDW )=232.896 E(ELEC)=-15064.982 | | E(HARM)=0.000 E(CDIH)=17.803 E(NCS )=0.000 E(NOE )=27.968 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.160 E(kin)=38.671 temperature=2.706 | | Etotal =56.445 grad(E)=0.191 E(BOND)=40.531 E(ANGL)=37.001 | | E(DIHE)=4.258 E(IMPR)=6.837 E(VDW )=36.057 E(ELEC)=49.581 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=5.003 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1577.170 E(kin)=7153.559 temperature=500.603 | | Etotal =-8730.729 grad(E)=34.550 E(BOND)=2178.795 E(ANGL)=2016.595 | | E(DIHE)=1510.921 E(IMPR)=236.706 E(VDW )=378.484 E(ELEC)=-15098.418 | | E(HARM)=0.000 E(CDIH)=16.841 E(NCS )=0.000 E(NOE )=29.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=526.540 E(kin)=51.576 temperature=3.609 | | Etotal =516.558 grad(E)=0.682 E(BOND)=73.162 E(ANGL)=54.667 | | E(DIHE)=84.137 E(IMPR)=17.439 E(VDW )=113.938 E(ELEC)=337.902 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=6.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1806.758 E(kin)=7039.798 temperature=492.642 | | Etotal =-8846.556 grad(E)=35.173 E(BOND)=2225.993 E(ANGL)=2048.499 | | E(DIHE)=1482.680 E(IMPR)=218.473 E(VDW )=226.261 E(ELEC)=-15092.351 | | E(HARM)=0.000 E(CDIH)=11.861 E(NCS )=0.000 E(NOE )=32.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1790.357 E(kin)=7138.400 temperature=499.542 | | Etotal =-8928.757 grad(E)=34.581 E(BOND)=2164.609 E(ANGL)=1993.242 | | E(DIHE)=1455.391 E(IMPR)=226.349 E(VDW )=252.647 E(ELEC)=-15067.644 | | E(HARM)=0.000 E(CDIH)=13.678 E(NCS )=0.000 E(NOE )=32.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.847 E(kin)=45.635 temperature=3.194 | | Etotal =52.906 grad(E)=0.361 E(BOND)=38.232 E(ANGL)=28.478 | | E(DIHE)=11.284 E(IMPR)=6.527 E(VDW )=30.638 E(ELEC)=48.854 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=6.201 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-1584.047 E(kin)=7153.070 temperature=500.569 | | Etotal =-8737.117 grad(E)=34.551 E(BOND)=2178.337 E(ANGL)=2015.842 | | E(DIHE)=1509.130 E(IMPR)=236.372 E(VDW )=374.424 E(ELEC)=-15097.425 | | E(HARM)=0.000 E(CDIH)=16.739 E(NCS )=0.000 E(NOE )=29.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=519.385 E(kin)=51.465 temperature=3.601 | | Etotal =509.450 grad(E)=0.674 E(BOND)=72.343 E(ANGL)=54.178 | | E(DIHE)=83.373 E(IMPR)=17.292 E(VDW )=114.401 E(ELEC)=332.568 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=6.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1722.163 E(kin)=7144.235 temperature=499.950 | | Etotal =-8866.399 grad(E)=34.458 E(BOND)=2169.113 E(ANGL)=2014.321 | | E(DIHE)=1476.191 E(IMPR)=234.522 E(VDW )=176.284 E(ELEC)=-14976.199 | | E(HARM)=0.000 E(CDIH)=14.675 E(NCS )=0.000 E(NOE )=24.693 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1779.189 E(kin)=7135.034 temperature=499.306 | | Etotal =-8914.223 grad(E)=34.594 E(BOND)=2165.827 E(ANGL)=1978.543 | | E(DIHE)=1483.052 E(IMPR)=218.336 E(VDW )=215.030 E(ELEC)=-15015.838 | | E(HARM)=0.000 E(CDIH)=13.703 E(NCS )=0.000 E(NOE )=27.125 | | 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)=19.070 E(kin)=45.448 temperature=3.180 | | Etotal =48.699 grad(E)=0.195 E(BOND)=42.991 E(ANGL)=44.032 | | E(DIHE)=7.539 E(IMPR)=9.037 E(VDW )=30.777 E(ELEC)=55.625 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=2.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1590.145 E(kin)=7152.506 temperature=500.529 | | Etotal =-8742.652 grad(E)=34.552 E(BOND)=2177.946 E(ANGL)=2014.676 | | E(DIHE)=1508.315 E(IMPR)=235.809 E(VDW )=369.443 E(ELEC)=-15094.875 | | E(HARM)=0.000 E(CDIH)=16.644 E(NCS )=0.000 E(NOE )=29.390 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=512.343 E(kin)=51.383 temperature=3.596 | | Etotal =502.446 grad(E)=0.664 E(BOND)=71.641 E(ANGL)=54.279 | | E(DIHE)=82.196 E(IMPR)=17.381 E(VDW )=116.092 E(ELEC)=327.786 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=6.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1682.640 E(kin)=7155.428 temperature=500.734 | | Etotal =-8838.068 grad(E)=34.514 E(BOND)=2189.995 E(ANGL)=2021.552 | | E(DIHE)=1453.195 E(IMPR)=225.426 E(VDW )=112.517 E(ELEC)=-14879.814 | | E(HARM)=0.000 E(CDIH)=19.948 E(NCS )=0.000 E(NOE )=19.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1686.771 E(kin)=7141.157 temperature=499.735 | | Etotal =-8827.927 grad(E)=34.732 E(BOND)=2185.560 E(ANGL)=2031.395 | | E(DIHE)=1462.612 E(IMPR)=228.977 E(VDW )=209.714 E(ELEC)=-14985.665 | | E(HARM)=0.000 E(CDIH)=15.322 E(NCS )=0.000 E(NOE )=24.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.737 E(kin)=42.614 temperature=2.982 | | Etotal =46.329 grad(E)=0.393 E(BOND)=41.008 E(ANGL)=40.699 | | E(DIHE)=9.990 E(IMPR)=6.959 E(VDW )=48.387 E(ELEC)=60.565 | | E(HARM)=0.000 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=4.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1593.073 E(kin)=7152.162 temperature=500.505 | | Etotal =-8745.236 grad(E)=34.558 E(BOND)=2178.177 E(ANGL)=2015.183 | | E(DIHE)=1506.930 E(IMPR)=235.602 E(VDW )=364.603 E(ELEC)=-15091.566 | | E(HARM)=0.000 E(CDIH)=16.604 E(NCS )=0.000 E(NOE )=29.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=504.804 E(kin)=51.177 temperature=3.581 | | Etotal =495.056 grad(E)=0.658 E(BOND)=70.919 E(ANGL)=53.994 | | E(DIHE)=81.338 E(IMPR)=17.198 E(VDW )=117.855 E(ELEC)=323.495 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=6.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1583.162 E(kin)=7239.827 temperature=506.640 | | Etotal =-8822.989 grad(E)=34.298 E(BOND)=2162.442 E(ANGL)=1991.040 | | E(DIHE)=1468.184 E(IMPR)=236.602 E(VDW )=90.700 E(ELEC)=-14825.426 | | E(HARM)=0.000 E(CDIH)=14.652 E(NCS )=0.000 E(NOE )=38.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1604.936 E(kin)=7134.415 temperature=499.263 | | Etotal =-8739.351 grad(E)=34.772 E(BOND)=2180.739 E(ANGL)=2001.806 | | E(DIHE)=1466.115 E(IMPR)=220.365 E(VDW )=129.438 E(ELEC)=-14785.319 | | E(HARM)=0.000 E(CDIH)=16.439 E(NCS )=0.000 E(NOE )=31.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.701 E(kin)=53.765 temperature=3.762 | | Etotal =71.698 grad(E)=0.359 E(BOND)=39.644 E(ANGL)=33.910 | | E(DIHE)=12.332 E(IMPR)=7.795 E(VDW )=31.525 E(ELEC)=49.173 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=3.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1593.422 E(kin)=7151.641 temperature=500.469 | | Etotal =-8745.063 grad(E)=34.564 E(BOND)=2178.252 E(ANGL)=2014.789 | | E(DIHE)=1505.730 E(IMPR)=235.153 E(VDW )=357.686 E(ELEC)=-15082.559 | | E(HARM)=0.000 E(CDIH)=16.599 E(NCS )=0.000 E(NOE )=29.286 | | 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)=497.428 E(kin)=51.342 temperature=3.593 | | Etotal =487.878 grad(E)=0.652 E(BOND)=70.200 E(ANGL)=53.559 | | E(DIHE)=80.457 E(IMPR)=17.190 E(VDW )=122.838 E(ELEC)=322.986 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=6.660 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1656.193 E(kin)=7180.043 temperature=502.456 | | Etotal =-8836.235 grad(E)=34.446 E(BOND)=2193.352 E(ANGL)=1982.072 | | E(DIHE)=1443.200 E(IMPR)=220.934 E(VDW )=155.135 E(ELEC)=-14885.053 | | E(HARM)=0.000 E(CDIH)=18.270 E(NCS )=0.000 E(NOE )=35.856 | | 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)=-1641.807 E(kin)=7152.485 temperature=500.528 | | Etotal =-8794.292 grad(E)=34.781 E(BOND)=2190.138 E(ANGL)=2035.895 | | E(DIHE)=1455.232 E(IMPR)=219.678 E(VDW )=131.817 E(ELEC)=-14871.517 | | E(HARM)=0.000 E(CDIH)=16.453 E(NCS )=0.000 E(NOE )=28.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.230 E(kin)=47.699 temperature=3.338 | | Etotal =50.637 grad(E)=0.389 E(BOND)=42.909 E(ANGL)=36.981 | | E(DIHE)=5.276 E(IMPR)=5.649 E(VDW )=13.923 E(ELEC)=24.523 | | E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=4.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1594.804 E(kin)=7151.665 temperature=500.470 | | Etotal =-8746.469 grad(E)=34.570 E(BOND)=2178.592 E(ANGL)=2015.392 | | E(DIHE)=1504.287 E(IMPR)=234.711 E(VDW )=351.233 E(ELEC)=-15076.529 | | E(HARM)=0.000 E(CDIH)=16.595 E(NCS )=0.000 E(NOE )=29.249 | | 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 1750 steps ----------------------- | E(kin)+E(total)=490.352 E(kin)=51.242 temperature=3.586 | | Etotal =481.004 grad(E)=0.647 E(BOND)=69.597 E(ANGL)=53.273 | | E(DIHE)=79.750 E(IMPR)=17.164 E(VDW )=126.805 E(ELEC)=320.301 | | E(HARM)=0.000 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=6.620 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1839.897 E(kin)=7177.860 temperature=502.303 | | Etotal =-9017.757 grad(E)=34.568 E(BOND)=2143.285 E(ANGL)=2081.307 | | E(DIHE)=1427.864 E(IMPR)=228.223 E(VDW )=253.625 E(ELEC)=-15192.893 | | E(HARM)=0.000 E(CDIH)=15.530 E(NCS )=0.000 E(NOE )=25.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1749.091 E(kin)=7168.242 temperature=501.630 | | Etotal =-8917.333 grad(E)=34.702 E(BOND)=2188.121 E(ANGL)=2013.321 | | E(DIHE)=1439.483 E(IMPR)=221.822 E(VDW )=256.815 E(ELEC)=-15080.135 | | E(HARM)=0.000 E(CDIH)=13.876 E(NCS )=0.000 E(NOE )=29.364 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.288 E(kin)=37.908 temperature=2.653 | | Etotal =77.364 grad(E)=0.338 E(BOND)=39.990 E(ANGL)=38.974 | | E(DIHE)=6.653 E(IMPR)=7.140 E(VDW )=35.457 E(ELEC)=91.801 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=2.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1599.090 E(kin)=7152.125 temperature=500.502 | | Etotal =-8751.215 grad(E)=34.574 E(BOND)=2178.857 E(ANGL)=2015.335 | | E(DIHE)=1502.487 E(IMPR)=234.353 E(VDW )=348.610 E(ELEC)=-15076.629 | | E(HARM)=0.000 E(CDIH)=16.519 E(NCS )=0.000 E(NOE )=29.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=484.292 E(kin)=50.992 temperature=3.568 | | Etotal =475.281 grad(E)=0.641 E(BOND)=68.964 E(ANGL)=52.929 | | E(DIHE)=79.360 E(IMPR)=17.097 E(VDW )=126.129 E(ELEC)=316.192 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=6.545 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1868.763 E(kin)=7114.718 temperature=497.885 | | Etotal =-8983.481 grad(E)=34.928 E(BOND)=2168.535 E(ANGL)=2004.282 | | E(DIHE)=1448.129 E(IMPR)=233.749 E(VDW )=209.111 E(ELEC)=-15085.740 | | E(HARM)=0.000 E(CDIH)=18.506 E(NCS )=0.000 E(NOE )=19.946 | | 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)=-1868.700 E(kin)=7146.663 temperature=500.120 | | Etotal =-9015.363 grad(E)=34.672 E(BOND)=2183.931 E(ANGL)=2009.658 | | E(DIHE)=1444.868 E(IMPR)=233.660 E(VDW )=228.838 E(ELEC)=-15161.816 | | E(HARM)=0.000 E(CDIH)=15.477 E(NCS )=0.000 E(NOE )=30.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.158 E(kin)=57.358 temperature=4.014 | | Etotal =61.406 grad(E)=0.194 E(BOND)=40.235 E(ANGL)=40.487 | | E(DIHE)=7.166 E(IMPR)=7.517 E(VDW )=11.367 E(ELEC)=33.955 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=6.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1606.377 E(kin)=7151.978 temperature=500.492 | | Etotal =-8758.354 grad(E)=34.577 E(BOND)=2178.994 E(ANGL)=2015.181 | | E(DIHE)=1500.930 E(IMPR)=234.335 E(VDW )=345.373 E(ELEC)=-15078.931 | | E(HARM)=0.000 E(CDIH)=16.491 E(NCS )=0.000 E(NOE )=29.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=479.738 E(kin)=51.182 temperature=3.582 | | Etotal =470.876 grad(E)=0.633 E(BOND)=68.352 E(ANGL)=52.640 | | E(DIHE)=78.844 E(IMPR)=16.910 E(VDW )=125.934 E(ELEC)=312.245 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=6.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1757.283 E(kin)=7168.479 temperature=501.647 | | Etotal =-8925.763 grad(E)=34.739 E(BOND)=2149.069 E(ANGL)=2053.670 | | E(DIHE)=1437.928 E(IMPR)=230.918 E(VDW )=207.606 E(ELEC)=-15047.486 | | E(HARM)=0.000 E(CDIH)=13.785 E(NCS )=0.000 E(NOE )=28.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1818.505 E(kin)=7132.862 temperature=499.154 | | Etotal =-8951.366 grad(E)=34.758 E(BOND)=2179.998 E(ANGL)=2002.459 | | E(DIHE)=1448.784 E(IMPR)=224.861 E(VDW )=251.488 E(ELEC)=-15100.200 | | E(HARM)=0.000 E(CDIH)=15.969 E(NCS )=0.000 E(NOE )=25.275 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.213 E(kin)=39.803 temperature=2.785 | | Etotal =60.384 grad(E)=0.245 E(BOND)=40.200 E(ANGL)=33.410 | | E(DIHE)=9.029 E(IMPR)=4.818 E(VDW )=35.480 E(ELEC)=36.073 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=5.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1611.959 E(kin)=7151.474 temperature=500.457 | | Etotal =-8763.434 grad(E)=34.581 E(BOND)=2179.020 E(ANGL)=2014.847 | | E(DIHE)=1499.557 E(IMPR)=234.085 E(VDW )=342.903 E(ELEC)=-15079.491 | | E(HARM)=0.000 E(CDIH)=16.477 E(NCS )=0.000 E(NOE )=29.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=474.656 E(kin)=51.007 temperature=3.569 | | Etotal =465.768 grad(E)=0.627 E(BOND)=67.761 E(ANGL)=52.264 | | E(DIHE)=78.260 E(IMPR)=16.773 E(VDW )=125.303 E(ELEC)=308.184 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=6.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1832.519 E(kin)=7087.644 temperature=495.990 | | Etotal =-8920.163 grad(E)=35.049 E(BOND)=2181.390 E(ANGL)=1999.576 | | E(DIHE)=1465.675 E(IMPR)=224.173 E(VDW )=256.236 E(ELEC)=-15087.065 | | E(HARM)=0.000 E(CDIH)=15.091 E(NCS )=0.000 E(NOE )=24.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1819.026 E(kin)=7152.967 temperature=500.561 | | Etotal =-8971.993 grad(E)=34.777 E(BOND)=2185.288 E(ANGL)=2006.184 | | E(DIHE)=1440.787 E(IMPR)=224.687 E(VDW )=219.411 E(ELEC)=-15093.861 | | E(HARM)=0.000 E(CDIH)=14.938 E(NCS )=0.000 E(NOE )=30.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.040 E(kin)=50.909 temperature=3.563 | | Etotal =63.385 grad(E)=0.249 E(BOND)=42.193 E(ANGL)=41.842 | | E(DIHE)=10.663 E(IMPR)=4.123 E(VDW )=13.128 E(ELEC)=28.272 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=2.875 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-1617.269 E(kin)=7151.513 temperature=500.460 | | Etotal =-8768.781 grad(E)=34.586 E(BOND)=2179.181 E(ANGL)=2014.624 | | E(DIHE)=1498.050 E(IMPR)=233.844 E(VDW )=339.736 E(ELEC)=-15079.860 | | E(HARM)=0.000 E(CDIH)=16.438 E(NCS )=0.000 E(NOE )=29.204 | | 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 1950 steps ----------------------- | E(kin)+E(total)=469.736 E(kin)=51.005 temperature=3.569 | | Etotal =461.050 grad(E)=0.621 E(BOND)=67.234 E(ANGL)=52.041 | | E(DIHE)=77.826 E(IMPR)=16.637 E(VDW )=125.235 E(ELEC)=304.249 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=6.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1781.830 E(kin)=7178.666 temperature=502.360 | | Etotal =-8960.496 grad(E)=34.695 E(BOND)=2129.681 E(ANGL)=2013.725 | | E(DIHE)=1449.859 E(IMPR)=231.619 E(VDW )=272.522 E(ELEC)=-15110.340 | | E(HARM)=0.000 E(CDIH)=17.273 E(NCS )=0.000 E(NOE )=35.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1763.525 E(kin)=7141.004 temperature=499.724 | | Etotal =-8904.529 grad(E)=34.821 E(BOND)=2187.480 E(ANGL)=1977.286 | | E(DIHE)=1452.140 E(IMPR)=231.239 E(VDW )=265.541 E(ELEC)=-15060.646 | | E(HARM)=0.000 E(CDIH)=14.194 E(NCS )=0.000 E(NOE )=28.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.961 E(kin)=43.358 temperature=3.034 | | Etotal =49.179 grad(E)=0.170 E(BOND)=38.084 E(ANGL)=28.521 | | E(DIHE)=6.153 E(IMPR)=7.036 E(VDW )=15.914 E(ELEC)=50.878 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=8.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1620.925 E(kin)=7151.250 temperature=500.441 | | Etotal =-8772.175 grad(E)=34.592 E(BOND)=2179.388 E(ANGL)=2013.691 | | E(DIHE)=1496.903 E(IMPR)=233.779 E(VDW )=337.881 E(ELEC)=-15079.379 | | E(HARM)=0.000 E(CDIH)=16.382 E(NCS )=0.000 E(NOE )=29.180 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=464.424 E(kin)=50.854 temperature=3.559 | | Etotal =455.809 grad(E)=0.615 E(BOND)=66.674 E(ANGL)=51.912 | | E(DIHE)=77.186 E(IMPR)=16.470 E(VDW )=124.226 E(ELEC)=300.545 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=6.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4794 SELRPN: 0 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : -0.00875 -0.02291 -0.02021 ang. mom. [amu A/ps] : -29648.14890 199302.88718 76344.53707 kin. ener. [Kcal/mol] : 0.28931 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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 12514 exclusions, 4287 interactions(1-4) and 8227 GB exclusions NBONDS: found 561064 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)=-718.325 E(kin)=7167.703 temperature=501.593 | | Etotal =-7886.028 grad(E)=34.217 E(BOND)=2087.702 E(ANGL)=2070.952 | | E(DIHE)=2416.431 E(IMPR)=324.267 E(VDW )=272.522 E(ELEC)=-15110.340 | | E(HARM)=0.000 E(CDIH)=17.273 E(NCS )=0.000 E(NOE )=35.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-767.664 E(kin)=7221.899 temperature=505.385 | | Etotal =-7989.563 grad(E)=35.163 E(BOND)=2240.659 E(ANGL)=1983.941 | | E(DIHE)=2301.764 E(IMPR)=281.626 E(VDW )=211.542 E(ELEC)=-15050.950 | | E(HARM)=0.000 E(CDIH)=17.130 E(NCS )=0.000 E(NOE )=24.726 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-719.395 E(kin)=7154.158 temperature=500.645 | | Etotal =-7873.553 grad(E)=35.705 E(BOND)=2248.716 E(ANGL)=2052.545 | | E(DIHE)=2345.412 E(IMPR)=294.495 E(VDW )=243.617 E(ELEC)=-15101.911 | | E(HARM)=0.000 E(CDIH)=14.135 E(NCS )=0.000 E(NOE )=29.438 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.744 E(kin)=75.752 temperature=5.301 | | Etotal =94.507 grad(E)=0.696 E(BOND)=43.549 E(ANGL)=51.525 | | E(DIHE)=21.300 E(IMPR)=17.238 E(VDW )=29.460 E(ELEC)=42.306 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=2.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-826.976 E(kin)=7192.691 temperature=503.341 | | Etotal =-8019.667 grad(E)=34.943 E(BOND)=2148.737 E(ANGL)=2058.809 | | E(DIHE)=2310.268 E(IMPR)=287.159 E(VDW )=266.390 E(ELEC)=-15128.020 | | E(HARM)=0.000 E(CDIH)=16.642 E(NCS )=0.000 E(NOE )=20.349 | | 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)=-814.446 E(kin)=7151.830 temperature=500.482 | | Etotal =-7966.276 grad(E)=35.550 E(BOND)=2232.433 E(ANGL)=2041.875 | | E(DIHE)=2303.222 E(IMPR)=273.936 E(VDW )=236.807 E(ELEC)=-15095.652 | | E(HARM)=0.000 E(CDIH)=15.887 E(NCS )=0.000 E(NOE )=25.216 | | 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)=32.462 E(kin)=52.380 temperature=3.666 | | Etotal =58.241 grad(E)=0.418 E(BOND)=36.896 E(ANGL)=39.114 | | E(DIHE)=10.911 E(IMPR)=12.487 E(VDW )=14.962 E(ELEC)=21.978 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=3.843 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-766.921 E(kin)=7152.994 temperature=500.563 | | Etotal =-7919.915 grad(E)=35.628 E(BOND)=2240.575 E(ANGL)=2047.210 | | E(DIHE)=2324.317 E(IMPR)=284.216 E(VDW )=240.212 E(ELEC)=-15098.781 | | E(HARM)=0.000 E(CDIH)=15.011 E(NCS )=0.000 E(NOE )=27.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=63.820 E(kin)=65.133 temperature=4.558 | | Etotal =91.166 grad(E)=0.579 E(BOND)=41.173 E(ANGL)=46.053 | | E(DIHE)=27.044 E(IMPR)=18.226 E(VDW )=23.611 E(ELEC)=33.856 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=3.969 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-935.751 E(kin)=7152.572 temperature=500.534 | | Etotal =-8088.323 grad(E)=35.399 E(BOND)=2249.226 E(ANGL)=2017.337 | | E(DIHE)=2288.947 E(IMPR)=260.756 E(VDW )=253.418 E(ELEC)=-15201.699 | | E(HARM)=0.000 E(CDIH)=10.956 E(NCS )=0.000 E(NOE )=32.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-869.521 E(kin)=7159.029 temperature=500.986 | | Etotal =-8028.550 grad(E)=35.498 E(BOND)=2234.671 E(ANGL)=2017.056 | | E(DIHE)=2300.295 E(IMPR)=275.073 E(VDW )=256.920 E(ELEC)=-15155.998 | | E(HARM)=0.000 E(CDIH)=16.454 E(NCS )=0.000 E(NOE )=26.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.003 E(kin)=50.677 temperature=3.546 | | Etotal =73.055 grad(E)=0.422 E(BOND)=41.371 E(ANGL)=35.008 | | E(DIHE)=14.528 E(IMPR)=7.569 E(VDW )=23.425 E(ELEC)=37.614 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=4.371 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-801.121 E(kin)=7155.006 temperature=500.704 | | Etotal =-7956.127 grad(E)=35.584 E(BOND)=2238.607 E(ANGL)=2037.158 | | E(DIHE)=2316.309 E(IMPR)=281.168 E(VDW )=245.781 E(ELEC)=-15117.854 | | E(HARM)=0.000 E(CDIH)=15.492 E(NCS )=0.000 E(NOE )=27.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=76.953 E(kin)=60.765 temperature=4.252 | | Etotal =99.711 grad(E)=0.536 E(BOND)=41.332 E(ANGL)=44.994 | | E(DIHE)=26.195 E(IMPR)=16.098 E(VDW )=24.831 E(ELEC)=44.309 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=4.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-891.580 E(kin)=7108.335 temperature=497.438 | | Etotal =-7999.916 grad(E)=35.448 E(BOND)=2220.387 E(ANGL)=2016.392 | | E(DIHE)=2302.657 E(IMPR)=265.149 E(VDW )=258.117 E(ELEC)=-15115.054 | | E(HARM)=0.000 E(CDIH)=16.166 E(NCS )=0.000 E(NOE )=36.270 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-925.874 E(kin)=7138.243 temperature=499.531 | | Etotal =-8064.117 grad(E)=35.434 E(BOND)=2214.842 E(ANGL)=2015.568 | | E(DIHE)=2296.683 E(IMPR)=264.414 E(VDW )=245.222 E(ELEC)=-15145.175 | | E(HARM)=0.000 E(CDIH)=14.735 E(NCS )=0.000 E(NOE )=29.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.743 E(kin)=39.609 temperature=2.772 | | Etotal =49.527 grad(E)=0.310 E(BOND)=35.710 E(ANGL)=30.314 | | E(DIHE)=8.688 E(IMPR)=6.236 E(VDW )=23.951 E(ELEC)=44.221 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=3.481 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-832.309 E(kin)=7150.815 temperature=500.411 | | Etotal =-7983.124 grad(E)=35.547 E(BOND)=2232.666 E(ANGL)=2031.761 | | E(DIHE)=2311.403 E(IMPR)=276.980 E(VDW )=245.641 E(ELEC)=-15124.684 | | E(HARM)=0.000 E(CDIH)=15.303 E(NCS )=0.000 E(NOE )=27.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=86.748 E(kin)=56.694 temperature=3.967 | | Etotal =101.275 grad(E)=0.493 E(BOND)=41.303 E(ANGL)=42.843 | | E(DIHE)=24.612 E(IMPR)=16.022 E(VDW )=24.615 E(ELEC)=45.840 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=4.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : -0.02104 0.06606 -0.04663 ang. mom. [amu A/ps] : 209781.49629 -53858.60691-165898.04976 kin. ener. [Kcal/mol] : 1.99973 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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)=-1136.683 E(kin)=6739.650 temperature=471.638 | | Etotal =-7876.333 grad(E)=34.975 E(BOND)=2178.049 E(ANGL)=2076.253 | | E(DIHE)=2302.657 E(IMPR)=371.209 E(VDW )=258.117 E(ELEC)=-15115.054 | | E(HARM)=0.000 E(CDIH)=16.166 E(NCS )=0.000 E(NOE )=36.270 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1552.645 E(kin)=6833.466 temperature=478.203 | | Etotal =-8386.111 grad(E)=34.484 E(BOND)=2171.107 E(ANGL)=1839.287 | | E(DIHE)=2266.279 E(IMPR)=282.315 E(VDW )=191.807 E(ELEC)=-15188.115 | | E(HARM)=0.000 E(CDIH)=19.633 E(NCS )=0.000 E(NOE )=31.576 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1382.895 E(kin)=6840.889 temperature=478.722 | | Etotal =-8223.784 grad(E)=34.637 E(BOND)=2159.796 E(ANGL)=1906.963 | | E(DIHE)=2292.059 E(IMPR)=307.823 E(VDW )=217.592 E(ELEC)=-15143.731 | | E(HARM)=0.000 E(CDIH)=12.463 E(NCS )=0.000 E(NOE )=23.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.016 E(kin)=51.380 temperature=3.596 | | Etotal =130.750 grad(E)=0.250 E(BOND)=39.447 E(ANGL)=58.441 | | E(DIHE)=12.718 E(IMPR)=15.578 E(VDW )=42.418 E(ELEC)=27.495 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=5.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1571.887 E(kin)=6891.938 temperature=482.295 | | Etotal =-8463.826 grad(E)=34.313 E(BOND)=2137.267 E(ANGL)=1916.123 | | E(DIHE)=2293.878 E(IMPR)=287.716 E(VDW )=244.998 E(ELEC)=-15378.046 | | E(HARM)=0.000 E(CDIH)=8.891 E(NCS )=0.000 E(NOE )=25.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1511.330 E(kin)=6791.920 temperature=475.295 | | Etotal =-8303.250 grad(E)=34.518 E(BOND)=2152.171 E(ANGL)=1900.639 | | E(DIHE)=2276.567 E(IMPR)=299.268 E(VDW )=286.320 E(ELEC)=-15261.825 | | E(HARM)=0.000 E(CDIH)=15.254 E(NCS )=0.000 E(NOE )=28.355 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.051 E(kin)=46.511 temperature=3.255 | | Etotal =58.083 grad(E)=0.206 E(BOND)=40.818 E(ANGL)=35.553 | | E(DIHE)=11.722 E(IMPR)=7.468 E(VDW )=32.497 E(ELEC)=70.602 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=6.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1447.113 E(kin)=6816.404 temperature=477.009 | | Etotal =-8263.517 grad(E)=34.577 E(BOND)=2155.984 E(ANGL)=1903.801 | | E(DIHE)=2284.313 E(IMPR)=303.545 E(VDW )=251.956 E(ELEC)=-15202.778 | | E(HARM)=0.000 E(CDIH)=13.859 E(NCS )=0.000 E(NOE )=25.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.883 E(kin)=54.782 temperature=3.834 | | Etotal =108.689 grad(E)=0.237 E(BOND)=40.319 E(ANGL)=48.474 | | E(DIHE)=14.477 E(IMPR)=12.943 E(VDW )=51.074 E(ELEC)=79.730 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=6.473 | | 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 562070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1712.179 E(kin)=6746.786 temperature=472.137 | | Etotal =-8458.965 grad(E)=34.226 E(BOND)=2145.133 E(ANGL)=1828.073 | | E(DIHE)=2305.134 E(IMPR)=292.612 E(VDW )=195.372 E(ELEC)=-15280.044 | | E(HARM)=0.000 E(CDIH)=19.358 E(NCS )=0.000 E(NOE )=35.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1656.863 E(kin)=6801.371 temperature=475.957 | | Etotal =-8458.234 grad(E)=34.273 E(BOND)=2135.180 E(ANGL)=1880.894 | | E(DIHE)=2270.270 E(IMPR)=297.428 E(VDW )=203.038 E(ELEC)=-15286.461 | | E(HARM)=0.000 E(CDIH)=13.592 E(NCS )=0.000 E(NOE )=27.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.603 E(kin)=39.733 temperature=2.780 | | Etotal =43.431 grad(E)=0.222 E(BOND)=37.487 E(ANGL)=24.287 | | E(DIHE)=13.588 E(IMPR)=7.010 E(VDW )=28.402 E(ELEC)=31.078 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=3.684 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1517.029 E(kin)=6811.393 temperature=476.658 | | Etotal =-8328.423 grad(E)=34.476 E(BOND)=2149.049 E(ANGL)=1896.165 | | E(DIHE)=2279.632 E(IMPR)=301.506 E(VDW )=235.650 E(ELEC)=-15230.672 | | E(HARM)=0.000 E(CDIH)=13.770 E(NCS )=0.000 E(NOE )=26.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.615 E(kin)=50.766 temperature=3.553 | | Etotal =130.114 grad(E)=0.273 E(BOND)=40.600 E(ANGL)=43.355 | | E(DIHE)=15.655 E(IMPR)=11.678 E(VDW )=50.395 E(ELEC)=78.205 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=5.776 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1597.983 E(kin)=6798.917 temperature=475.785 | | Etotal =-8396.899 grad(E)=34.317 E(BOND)=2153.407 E(ANGL)=1825.534 | | E(DIHE)=2280.013 E(IMPR)=295.649 E(VDW )=227.193 E(ELEC)=-15226.574 | | E(HARM)=0.000 E(CDIH)=13.457 E(NCS )=0.000 E(NOE )=34.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1656.271 E(kin)=6774.604 temperature=474.084 | | Etotal =-8430.874 grad(E)=34.223 E(BOND)=2139.443 E(ANGL)=1864.094 | | E(DIHE)=2283.145 E(IMPR)=291.386 E(VDW )=219.411 E(ELEC)=-15273.609 | | E(HARM)=0.000 E(CDIH)=14.550 E(NCS )=0.000 E(NOE )=30.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.263 E(kin)=35.317 temperature=2.471 | | Etotal =45.760 grad(E)=0.158 E(BOND)=38.012 E(ANGL)=27.012 | | E(DIHE)=10.438 E(IMPR)=4.890 E(VDW )=11.394 E(ELEC)=37.188 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=4.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1551.840 E(kin)=6802.196 temperature=476.015 | | Etotal =-8354.036 grad(E)=34.413 E(BOND)=2146.648 E(ANGL)=1888.148 | | E(DIHE)=2280.510 E(IMPR)=298.976 E(VDW )=231.590 E(ELEC)=-15241.406 | | E(HARM)=0.000 E(CDIH)=13.965 E(NCS )=0.000 E(NOE )=27.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.899 E(kin)=49.984 temperature=3.498 | | Etotal =123.243 grad(E)=0.272 E(BOND)=40.184 E(ANGL)=42.250 | | E(DIHE)=14.607 E(IMPR)=11.290 E(VDW )=44.572 E(ELEC)=72.653 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=5.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : -0.00810 0.03381 -0.01204 ang. mom. [amu A/ps] : 79267.93930 199023.70404 48540.53841 kin. ener. [Kcal/mol] : 0.38768 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1820.303 E(kin)=6445.950 temperature=451.085 | | Etotal =-8266.253 grad(E)=33.920 E(BOND)=2112.140 E(ANGL)=1879.189 | | E(DIHE)=2280.013 E(IMPR)=413.909 E(VDW )=227.193 E(ELEC)=-15226.574 | | E(HARM)=0.000 E(CDIH)=13.457 E(NCS )=0.000 E(NOE )=34.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2274.088 E(kin)=6410.560 temperature=448.608 | | Etotal =-8684.648 grad(E)=33.266 E(BOND)=2078.989 E(ANGL)=1795.304 | | E(DIHE)=2288.481 E(IMPR)=313.721 E(VDW )=285.605 E(ELEC)=-15491.232 | | E(HARM)=0.000 E(CDIH)=18.562 E(NCS )=0.000 E(NOE )=25.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2068.706 E(kin)=6484.460 temperature=453.780 | | Etotal =-8553.166 grad(E)=33.658 E(BOND)=2089.161 E(ANGL)=1819.469 | | E(DIHE)=2284.325 E(IMPR)=343.821 E(VDW )=214.179 E(ELEC)=-15347.152 | | E(HARM)=0.000 E(CDIH)=13.475 E(NCS )=0.000 E(NOE )=29.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.984 E(kin)=49.204 temperature=3.443 | | Etotal =152.978 grad(E)=0.289 E(BOND)=45.457 E(ANGL)=42.099 | | E(DIHE)=7.962 E(IMPR)=19.386 E(VDW )=36.294 E(ELEC)=108.520 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=4.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2359.388 E(kin)=6387.967 temperature=447.027 | | Etotal =-8747.355 grad(E)=33.662 E(BOND)=2128.180 E(ANGL)=1767.018 | | E(DIHE)=2263.591 E(IMPR)=314.092 E(VDW )=352.916 E(ELEC)=-15610.827 | | E(HARM)=0.000 E(CDIH)=11.914 E(NCS )=0.000 E(NOE )=25.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2316.086 E(kin)=6441.671 temperature=450.785 | | Etotal =-8757.757 grad(E)=33.407 E(BOND)=2076.652 E(ANGL)=1768.770 | | E(DIHE)=2272.454 E(IMPR)=320.853 E(VDW )=342.950 E(ELEC)=-15582.354 | | E(HARM)=0.000 E(CDIH)=14.476 E(NCS )=0.000 E(NOE )=28.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.590 E(kin)=51.065 temperature=3.574 | | Etotal =65.049 grad(E)=0.322 E(BOND)=37.765 E(ANGL)=38.165 | | E(DIHE)=7.260 E(IMPR)=11.680 E(VDW )=27.108 E(ELEC)=41.166 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=1.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2192.396 E(kin)=6463.065 temperature=452.282 | | Etotal =-8655.462 grad(E)=33.532 E(BOND)=2082.907 E(ANGL)=1794.120 | | E(DIHE)=2278.390 E(IMPR)=332.337 E(VDW )=278.565 E(ELEC)=-15464.753 | | E(HARM)=0.000 E(CDIH)=13.976 E(NCS )=0.000 E(NOE )=28.998 | | E(COUP)=0.000 E(CARB)=0.000 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)=170.360 E(kin)=54.517 temperature=3.815 | | Etotal =155.824 grad(E)=0.331 E(BOND)=42.254 E(ANGL)=47.508 | | E(DIHE)=9.658 E(IMPR)=19.698 E(VDW )=71.913 E(ELEC)=143.407 | | E(HARM)=0.000 E(CDIH)=3.837 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 | ------------------------------------------------------------------------------- NBONDS: found 565754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2418.762 E(kin)=6473.437 temperature=453.008 | | Etotal =-8892.199 grad(E)=33.351 E(BOND)=2030.434 E(ANGL)=1797.100 | | E(DIHE)=2267.316 E(IMPR)=310.266 E(VDW )=314.353 E(ELEC)=-15651.601 | | E(HARM)=0.000 E(CDIH)=11.602 E(NCS )=0.000 E(NOE )=28.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2389.526 E(kin)=6440.515 temperature=450.704 | | Etotal =-8830.041 grad(E)=33.253 E(BOND)=2052.507 E(ANGL)=1770.878 | | E(DIHE)=2276.239 E(IMPR)=317.229 E(VDW )=356.265 E(ELEC)=-15641.999 | | E(HARM)=0.000 E(CDIH)=13.168 E(NCS )=0.000 E(NOE )=25.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.411 E(kin)=42.448 temperature=2.971 | | Etotal =46.176 grad(E)=0.294 E(BOND)=32.270 E(ANGL)=29.849 | | E(DIHE)=6.741 E(IMPR)=11.748 E(VDW )=18.515 E(ELEC)=26.067 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=3.034 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2258.106 E(kin)=6455.549 temperature=451.756 | | Etotal =-8713.655 grad(E)=33.439 E(BOND)=2072.773 E(ANGL)=1786.372 | | E(DIHE)=2277.673 E(IMPR)=327.301 E(VDW )=304.465 E(ELEC)=-15523.835 | | E(HARM)=0.000 E(CDIH)=13.706 E(NCS )=0.000 E(NOE )=27.890 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.783 E(kin)=51.913 temperature=3.633 | | Etotal =153.854 grad(E)=0.345 E(BOND)=41.746 E(ANGL)=43.838 | | E(DIHE)=8.852 E(IMPR)=18.852 E(VDW )=70.026 E(ELEC)=144.632 | | E(HARM)=0.000 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=3.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2470.904 E(kin)=6414.302 temperature=448.870 | | Etotal =-8885.206 grad(E)=33.172 E(BOND)=1965.300 E(ANGL)=1821.123 | | E(DIHE)=2249.190 E(IMPR)=343.985 E(VDW )=375.622 E(ELEC)=-15669.247 | | E(HARM)=0.000 E(CDIH)=10.439 E(NCS )=0.000 E(NOE )=18.381 | | 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)=-2479.749 E(kin)=6435.079 temperature=450.324 | | Etotal =-8914.828 grad(E)=33.047 E(BOND)=2033.016 E(ANGL)=1769.970 | | E(DIHE)=2262.352 E(IMPR)=323.667 E(VDW )=347.817 E(ELEC)=-15689.798 | | E(HARM)=0.000 E(CDIH)=10.915 E(NCS )=0.000 E(NOE )=27.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.681 E(kin)=33.743 temperature=2.361 | | Etotal =31.258 grad(E)=0.208 E(BOND)=24.076 E(ANGL)=26.800 | | E(DIHE)=6.205 E(IMPR)=11.627 E(VDW )=31.770 E(ELEC)=32.839 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=3.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2313.517 E(kin)=6450.431 temperature=451.398 | | Etotal =-8763.948 grad(E)=33.341 E(BOND)=2062.834 E(ANGL)=1782.272 | | E(DIHE)=2273.843 E(IMPR)=326.392 E(VDW )=315.303 E(ELEC)=-15565.326 | | E(HARM)=0.000 E(CDIH)=13.009 E(NCS )=0.000 E(NOE )=27.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.339 E(kin)=48.831 temperature=3.417 | | Etotal =159.955 grad(E)=0.359 E(BOND)=41.813 E(ANGL)=40.882 | | E(DIHE)=10.602 E(IMPR)=17.402 E(VDW )=65.440 E(ELEC)=145.337 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=3.667 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : 0.08207 0.03604 -0.03308 ang. mom. [amu A/ps] : 21229.02143 -53490.24096-268589.43475 kin. ener. [Kcal/mol] : 2.61511 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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)=-2687.371 E(kin)=6044.672 temperature=423.003 | | Etotal =-8732.044 grad(E)=32.896 E(BOND)=1928.377 E(ANGL)=1873.615 | | E(DIHE)=2249.190 E(IMPR)=481.579 E(VDW )=375.622 E(ELEC)=-15669.247 | | E(HARM)=0.000 E(CDIH)=10.439 E(NCS )=0.000 E(NOE )=18.381 | | 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 568216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3059.137 E(kin)=6037.801 temperature=422.523 | | Etotal =-9096.938 grad(E)=32.481 E(BOND)=2018.107 E(ANGL)=1747.205 | | E(DIHE)=2267.130 E(IMPR)=354.763 E(VDW )=379.971 E(ELEC)=-15897.160 | | E(HARM)=0.000 E(CDIH)=13.750 E(NCS )=0.000 E(NOE )=19.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2889.723 E(kin)=6118.136 temperature=428.144 | | Etotal =-9007.859 grad(E)=32.739 E(BOND)=2003.259 E(ANGL)=1770.211 | | E(DIHE)=2267.970 E(IMPR)=369.396 E(VDW )=367.472 E(ELEC)=-15827.589 | | E(HARM)=0.000 E(CDIH)=13.680 E(NCS )=0.000 E(NOE )=27.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.004 E(kin)=53.448 temperature=3.740 | | Etotal =153.474 grad(E)=0.270 E(BOND)=49.132 E(ANGL)=40.733 | | E(DIHE)=10.796 E(IMPR)=40.200 E(VDW )=9.881 E(ELEC)=67.051 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=4.902 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3150.204 E(kin)=6129.570 temperature=428.945 | | Etotal =-9279.774 grad(E)=32.093 E(BOND)=1981.373 E(ANGL)=1689.743 | | E(DIHE)=2273.195 E(IMPR)=351.931 E(VDW )=367.902 E(ELEC)=-15985.107 | | E(HARM)=0.000 E(CDIH)=13.995 E(NCS )=0.000 E(NOE )=27.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3078.535 E(kin)=6086.679 temperature=425.943 | | Etotal =-9165.214 grad(E)=32.548 E(BOND)=1982.110 E(ANGL)=1733.961 | | E(DIHE)=2275.799 E(IMPR)=342.029 E(VDW )=372.307 E(ELEC)=-15913.858 | | E(HARM)=0.000 E(CDIH)=14.670 E(NCS )=0.000 E(NOE )=27.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.902 E(kin)=36.310 temperature=2.541 | | Etotal =50.835 grad(E)=0.295 E(BOND)=41.090 E(ANGL)=33.200 | | E(DIHE)=5.276 E(IMPR)=10.350 E(VDW )=28.953 E(ELEC)=63.383 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=4.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2984.129 E(kin)=6102.408 temperature=427.044 | | Etotal =-9086.537 grad(E)=32.643 E(BOND)=1992.685 E(ANGL)=1752.086 | | E(DIHE)=2271.884 E(IMPR)=355.712 E(VDW )=369.889 E(ELEC)=-15870.724 | | E(HARM)=0.000 E(CDIH)=14.175 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.434 E(kin)=48.321 temperature=3.382 | | Etotal =138.778 grad(E)=0.299 E(BOND)=46.508 E(ANGL)=41.343 | | E(DIHE)=9.355 E(IMPR)=32.386 E(VDW )=21.767 E(ELEC)=78.213 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=4.721 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3185.498 E(kin)=6074.178 temperature=425.068 | | Etotal =-9259.676 grad(E)=32.110 E(BOND)=1999.561 E(ANGL)=1714.126 | | E(DIHE)=2263.093 E(IMPR)=347.061 E(VDW )=372.882 E(ELEC)=-16009.639 | | E(HARM)=0.000 E(CDIH)=23.624 E(NCS )=0.000 E(NOE )=29.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3183.694 E(kin)=6075.766 temperature=425.179 | | Etotal =-9259.460 grad(E)=32.480 E(BOND)=1973.792 E(ANGL)=1714.383 | | E(DIHE)=2276.167 E(IMPR)=356.437 E(VDW )=364.965 E(ELEC)=-15987.608 | | E(HARM)=0.000 E(CDIH)=14.494 E(NCS )=0.000 E(NOE )=27.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.239 E(kin)=48.970 temperature=3.427 | | Etotal =53.593 grad(E)=0.470 E(BOND)=46.511 E(ANGL)=42.207 | | E(DIHE)=8.682 E(IMPR)=5.666 E(VDW )=21.656 E(ELEC)=27.757 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=4.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3050.651 E(kin)=6093.527 temperature=426.422 | | Etotal =-9144.178 grad(E)=32.589 E(BOND)=1986.387 E(ANGL)=1739.518 | | E(DIHE)=2273.312 E(IMPR)=355.954 E(VDW )=368.248 E(ELEC)=-15909.685 | | E(HARM)=0.000 E(CDIH)=14.281 E(NCS )=0.000 E(NOE )=27.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.678 E(kin)=50.137 temperature=3.509 | | Etotal =142.976 grad(E)=0.373 E(BOND)=47.354 E(ANGL)=45.268 | | E(DIHE)=9.357 E(IMPR)=26.646 E(VDW )=21.854 E(ELEC)=85.854 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=4.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3158.054 E(kin)=6152.288 temperature=430.534 | | Etotal =-9310.341 grad(E)=32.146 E(BOND)=2005.680 E(ANGL)=1698.743 | | E(DIHE)=2283.255 E(IMPR)=339.644 E(VDW )=366.758 E(ELEC)=-16046.333 | | E(HARM)=0.000 E(CDIH)=9.775 E(NCS )=0.000 E(NOE )=32.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3158.280 E(kin)=6072.494 temperature=424.950 | | Etotal =-9230.774 grad(E)=32.479 E(BOND)=1978.321 E(ANGL)=1739.418 | | E(DIHE)=2282.236 E(IMPR)=335.163 E(VDW )=357.687 E(ELEC)=-15967.883 | | E(HARM)=0.000 E(CDIH)=12.306 E(NCS )=0.000 E(NOE )=31.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.421 E(kin)=39.326 temperature=2.752 | | Etotal =44.058 grad(E)=0.340 E(BOND)=34.118 E(ANGL)=37.676 | | E(DIHE)=10.855 E(IMPR)=7.674 E(VDW )=21.647 E(ELEC)=40.442 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=2.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3077.558 E(kin)=6088.269 temperature=426.054 | | Etotal =-9165.827 grad(E)=32.561 E(BOND)=1984.370 E(ANGL)=1739.493 | | E(DIHE)=2275.543 E(IMPR)=350.756 E(VDW )=365.608 E(ELEC)=-15924.235 | | E(HARM)=0.000 E(CDIH)=13.787 E(NCS )=0.000 E(NOE )=28.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.604 E(kin)=48.527 temperature=3.396 | | Etotal =131.236 grad(E)=0.368 E(BOND)=44.554 E(ANGL)=43.494 | | E(DIHE)=10.490 E(IMPR)=25.066 E(VDW )=22.277 E(ELEC)=81.069 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=4.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : -0.04209 0.01504 0.00055 ang. mom. [amu A/ps] :-283973.20223-192827.60730 139911.30112 kin. ener. [Kcal/mol] : 0.57232 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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)=-3383.554 E(kin)=5776.375 temperature=404.228 | | Etotal =-9159.929 grad(E)=31.914 E(BOND)=1968.877 E(ANGL)=1750.102 | | E(DIHE)=2283.255 E(IMPR)=475.501 E(VDW )=366.758 E(ELEC)=-16046.333 | | E(HARM)=0.000 E(CDIH)=9.775 E(NCS )=0.000 E(NOE )=32.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3861.316 E(kin)=5773.282 temperature=404.012 | | Etotal =-9634.598 grad(E)=30.974 E(BOND)=1889.413 E(ANGL)=1619.807 | | E(DIHE)=2274.551 E(IMPR)=390.150 E(VDW )=364.253 E(ELEC)=-16219.423 | | E(HARM)=0.000 E(CDIH)=14.959 E(NCS )=0.000 E(NOE )=31.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3639.148 E(kin)=5774.418 temperature=404.091 | | Etotal =-9413.566 grad(E)=31.583 E(BOND)=1910.823 E(ANGL)=1652.175 | | E(DIHE)=2282.839 E(IMPR)=383.505 E(VDW )=358.845 E(ELEC)=-16042.413 | | E(HARM)=0.000 E(CDIH)=13.173 E(NCS )=0.000 E(NOE )=27.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.194 E(kin)=41.230 temperature=2.885 | | Etotal =123.284 grad(E)=0.256 E(BOND)=55.667 E(ANGL)=42.525 | | E(DIHE)=12.069 E(IMPR)=29.449 E(VDW )=12.299 E(ELEC)=65.438 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=5.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3831.218 E(kin)=5710.076 temperature=399.589 | | Etotal =-9541.294 grad(E)=31.398 E(BOND)=1956.295 E(ANGL)=1637.952 | | E(DIHE)=2260.853 E(IMPR)=350.071 E(VDW )=470.432 E(ELEC)=-16262.832 | | E(HARM)=0.000 E(CDIH)=8.959 E(NCS )=0.000 E(NOE )=36.976 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3866.767 E(kin)=5711.154 temperature=399.664 | | Etotal =-9577.921 grad(E)=31.281 E(BOND)=1892.118 E(ANGL)=1648.685 | | E(DIHE)=2266.661 E(IMPR)=355.686 E(VDW )=432.993 E(ELEC)=-16219.082 | | E(HARM)=0.000 E(CDIH)=12.794 E(NCS )=0.000 E(NOE )=32.222 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.479 E(kin)=40.137 temperature=2.809 | | Etotal =55.414 grad(E)=0.252 E(BOND)=44.938 E(ANGL)=28.046 | | E(DIHE)=8.397 E(IMPR)=15.340 E(VDW )=22.399 E(ELEC)=29.116 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=4.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3752.958 E(kin)=5742.786 temperature=401.878 | | Etotal =-9495.744 grad(E)=31.432 E(BOND)=1901.471 E(ANGL)=1650.430 | | E(DIHE)=2274.750 E(IMPR)=369.596 E(VDW )=395.919 E(ELEC)=-16130.747 | | E(HARM)=0.000 E(CDIH)=12.984 E(NCS )=0.000 E(NOE )=29.854 | | 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 100 steps ----------------------- | E(kin)+E(total)=147.290 E(kin)=51.537 temperature=3.607 | | Etotal =126.048 grad(E)=0.296 E(BOND)=51.445 E(ANGL)=36.063 | | E(DIHE)=13.172 E(IMPR)=27.290 E(VDW )=41.243 E(ELEC)=101.823 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=5.669 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3892.556 E(kin)=5713.328 temperature=399.816 | | Etotal =-9605.884 grad(E)=31.214 E(BOND)=1873.162 E(ANGL)=1677.906 | | E(DIHE)=2273.570 E(IMPR)=341.661 E(VDW )=360.097 E(ELEC)=-16182.101 | | E(HARM)=0.000 E(CDIH)=14.957 E(NCS )=0.000 E(NOE )=34.863 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3880.217 E(kin)=5722.801 temperature=400.479 | | Etotal =-9603.018 grad(E)=31.334 E(BOND)=1899.565 E(ANGL)=1651.800 | | E(DIHE)=2266.237 E(IMPR)=335.743 E(VDW )=388.965 E(ELEC)=-16184.945 | | E(HARM)=0.000 E(CDIH)=13.097 E(NCS )=0.000 E(NOE )=26.521 | | 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)=22.922 E(kin)=30.713 temperature=2.149 | | Etotal =33.254 grad(E)=0.242 E(BOND)=47.207 E(ANGL)=36.887 | | E(DIHE)=10.956 E(IMPR)=16.190 E(VDW )=34.472 E(ELEC)=43.874 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=4.265 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3795.378 E(kin)=5736.124 temperature=401.411 | | Etotal =-9531.502 grad(E)=31.399 E(BOND)=1900.835 E(ANGL)=1650.887 | | E(DIHE)=2271.912 E(IMPR)=358.311 E(VDW )=393.601 E(ELEC)=-16148.813 | | E(HARM)=0.000 E(CDIH)=13.021 E(NCS )=0.000 E(NOE )=28.743 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.044 E(kin)=46.625 temperature=3.263 | | Etotal =116.267 grad(E)=0.283 E(BOND)=50.080 E(ANGL)=36.345 | | E(DIHE)=13.107 E(IMPR)=28.958 E(VDW )=39.254 E(ELEC)=90.589 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=5.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3854.857 E(kin)=5756.444 temperature=402.833 | | Etotal =-9611.301 grad(E)=31.544 E(BOND)=1861.617 E(ANGL)=1682.937 | | E(DIHE)=2264.809 E(IMPR)=346.255 E(VDW )=464.975 E(ELEC)=-16276.760 | | E(HARM)=0.000 E(CDIH)=15.366 E(NCS )=0.000 E(NOE )=29.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3892.351 E(kin)=5714.119 temperature=399.871 | | Etotal =-9606.471 grad(E)=31.237 E(BOND)=1887.410 E(ANGL)=1645.183 | | E(DIHE)=2269.259 E(IMPR)=354.088 E(VDW )=423.898 E(ELEC)=-16229.900 | | E(HARM)=0.000 E(CDIH)=15.805 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)=28.608 E(kin)=39.496 temperature=2.764 | | Etotal =47.069 grad(E)=0.265 E(BOND)=42.315 E(ANGL)=28.434 | | E(DIHE)=10.096 E(IMPR)=12.687 E(VDW )=35.038 E(ELEC)=45.232 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=5.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3819.621 E(kin)=5730.623 temperature=401.026 | | Etotal =-9550.244 grad(E)=31.359 E(BOND)=1897.479 E(ANGL)=1649.461 | | E(DIHE)=2271.249 E(IMPR)=357.255 E(VDW )=401.175 E(ELEC)=-16169.085 | | E(HARM)=0.000 E(CDIH)=13.717 E(NCS )=0.000 E(NOE )=28.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.082 E(kin)=45.948 temperature=3.215 | | Etotal =108.380 grad(E)=0.287 E(BOND)=48.605 E(ANGL)=34.626 | | E(DIHE)=12.476 E(IMPR)=25.932 E(VDW )=40.431 E(ELEC)=88.877 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=5.607 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : -0.02798 0.01914 0.03912 ang. mom. [amu A/ps] : -48314.50704-128901.66487 94671.76555 kin. ener. [Kcal/mol] : 0.76757 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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)=-4159.091 E(kin)=5297.938 temperature=370.747 | | Etotal =-9457.029 grad(E)=31.407 E(BOND)=1828.264 E(ANGL)=1732.061 | | E(DIHE)=2264.809 E(IMPR)=484.757 E(VDW )=464.975 E(ELEC)=-16276.760 | | E(HARM)=0.000 E(CDIH)=15.366 E(NCS )=0.000 E(NOE )=29.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4553.399 E(kin)=5311.532 temperature=371.699 | | Etotal =-9864.930 grad(E)=30.478 E(BOND)=1853.757 E(ANGL)=1548.951 | | E(DIHE)=2267.076 E(IMPR)=326.267 E(VDW )=304.695 E(ELEC)=-16215.354 | | E(HARM)=0.000 E(CDIH)=16.362 E(NCS )=0.000 E(NOE )=33.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4403.837 E(kin)=5406.700 temperature=378.358 | | Etotal =-9810.536 grad(E)=30.467 E(BOND)=1838.847 E(ANGL)=1552.529 | | E(DIHE)=2275.720 E(IMPR)=381.074 E(VDW )=362.867 E(ELEC)=-16261.386 | | E(HARM)=0.000 E(CDIH)=14.669 E(NCS )=0.000 E(NOE )=25.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.315 E(kin)=52.351 temperature=3.663 | | Etotal =117.300 grad(E)=0.406 E(BOND)=30.586 E(ANGL)=44.265 | | E(DIHE)=5.911 E(IMPR)=31.033 E(VDW )=38.422 E(ELEC)=30.976 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=3.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4663.066 E(kin)=5344.259 temperature=373.989 | | Etotal =-10007.324 grad(E)=29.950 E(BOND)=1824.438 E(ANGL)=1518.924 | | E(DIHE)=2275.219 E(IMPR)=354.484 E(VDW )=419.481 E(ELEC)=-16452.606 | | E(HARM)=0.000 E(CDIH)=17.917 E(NCS )=0.000 E(NOE )=34.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4609.020 E(kin)=5371.869 temperature=375.921 | | Etotal =-9980.889 grad(E)=30.199 E(BOND)=1809.103 E(ANGL)=1512.580 | | E(DIHE)=2261.379 E(IMPR)=351.424 E(VDW )=371.605 E(ELEC)=-16332.388 | | E(HARM)=0.000 E(CDIH)=13.132 E(NCS )=0.000 E(NOE )=32.275 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.384 E(kin)=39.490 temperature=2.763 | | Etotal =54.956 grad(E)=0.290 E(BOND)=34.168 E(ANGL)=31.729 | | E(DIHE)=5.304 E(IMPR)=9.794 E(VDW )=46.536 E(ELEC)=88.515 | | E(HARM)=0.000 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=2.524 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4506.428 E(kin)=5389.284 temperature=377.140 | | Etotal =-9895.713 grad(E)=30.333 E(BOND)=1823.975 E(ANGL)=1532.554 | | E(DIHE)=2268.550 E(IMPR)=366.249 E(VDW )=367.236 E(ELEC)=-16296.887 | | E(HARM)=0.000 E(CDIH)=13.901 E(NCS )=0.000 E(NOE )=28.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.270 E(kin)=49.531 temperature=3.466 | | Etotal =125.079 grad(E)=0.377 E(BOND)=35.674 E(ANGL)=43.382 | | E(DIHE)=9.108 E(IMPR)=27.373 E(VDW )=42.896 E(ELEC)=75.216 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=4.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4732.531 E(kin)=5367.136 temperature=375.590 | | Etotal =-10099.667 grad(E)=30.093 E(BOND)=1813.188 E(ANGL)=1515.745 | | E(DIHE)=2258.661 E(IMPR)=325.166 E(VDW )=559.354 E(ELEC)=-16607.785 | | E(HARM)=0.000 E(CDIH)=11.417 E(NCS )=0.000 E(NOE )=24.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4684.884 E(kin)=5368.889 temperature=375.712 | | Etotal =-10053.773 grad(E)=30.143 E(BOND)=1809.537 E(ANGL)=1522.862 | | E(DIHE)=2266.434 E(IMPR)=350.677 E(VDW )=470.326 E(ELEC)=-16517.254 | | E(HARM)=0.000 E(CDIH)=14.168 E(NCS )=0.000 E(NOE )=29.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.164 E(kin)=37.951 temperature=2.656 | | Etotal =44.949 grad(E)=0.230 E(BOND)=32.460 E(ANGL)=30.573 | | E(DIHE)=7.060 E(IMPR)=17.860 E(VDW )=44.021 E(ELEC)=42.216 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=4.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4565.913 E(kin)=5382.486 temperature=376.664 | | Etotal =-9948.400 grad(E)=30.270 E(BOND)=1819.163 E(ANGL)=1529.324 | | E(DIHE)=2267.844 E(IMPR)=361.058 E(VDW )=401.599 E(ELEC)=-16370.342 | | E(HARM)=0.000 E(CDIH)=13.990 E(NCS )=0.000 E(NOE )=28.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.502 E(kin)=46.990 temperature=3.288 | | Etotal =129.055 grad(E)=0.347 E(BOND)=35.298 E(ANGL)=39.839 | | E(DIHE)=8.539 E(IMPR)=25.685 E(VDW )=65.071 E(ELEC)=123.115 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=4.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4858.639 E(kin)=5433.450 temperature=380.230 | | Etotal =-10292.089 grad(E)=29.393 E(BOND)=1740.948 E(ANGL)=1462.646 | | E(DIHE)=2266.853 E(IMPR)=341.615 E(VDW )=522.878 E(ELEC)=-16663.442 | | E(HARM)=0.000 E(CDIH)=9.360 E(NCS )=0.000 E(NOE )=27.053 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4807.074 E(kin)=5374.889 temperature=376.132 | | Etotal =-10181.962 grad(E)=29.953 E(BOND)=1799.182 E(ANGL)=1504.473 | | E(DIHE)=2263.841 E(IMPR)=342.109 E(VDW )=541.824 E(ELEC)=-16670.024 | | E(HARM)=0.000 E(CDIH)=9.729 E(NCS )=0.000 E(NOE )=26.903 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.254 E(kin)=37.843 temperature=2.648 | | Etotal =46.000 grad(E)=0.288 E(BOND)=25.512 E(ANGL)=28.573 | | E(DIHE)=8.289 E(IMPR)=12.737 E(VDW )=13.854 E(ELEC)=22.925 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=6.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4626.204 E(kin)=5380.587 temperature=376.531 | | Etotal =-10006.790 grad(E)=30.190 E(BOND)=1814.167 E(ANGL)=1523.111 | | E(DIHE)=2266.844 E(IMPR)=356.321 E(VDW )=436.656 E(ELEC)=-16445.263 | | E(HARM)=0.000 E(CDIH)=12.924 E(NCS )=0.000 E(NOE )=28.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.124 E(kin)=44.999 temperature=3.149 | | Etotal =152.475 grad(E)=0.360 E(BOND)=34.235 E(ANGL)=38.862 | | E(DIHE)=8.653 E(IMPR)=24.549 E(VDW )=83.130 E(ELEC)=168.340 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=5.073 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : 0.03119 0.02342 -0.05570 ang. mom. [amu A/ps] : -15048.20851 -32601.85593-104246.54165 kin. ener. [Kcal/mol] : 1.32467 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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)=-5178.944 E(kin)=4960.140 temperature=347.108 | | Etotal =-10139.084 grad(E)=29.340 E(BOND)=1711.219 E(ANGL)=1508.733 | | E(DIHE)=2266.853 E(IMPR)=478.261 E(VDW )=522.878 E(ELEC)=-16663.442 | | E(HARM)=0.000 E(CDIH)=9.360 E(NCS )=0.000 E(NOE )=27.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5532.472 E(kin)=4983.948 temperature=348.774 | | Etotal =-10516.420 grad(E)=29.052 E(BOND)=1703.828 E(ANGL)=1467.131 | | E(DIHE)=2283.629 E(IMPR)=319.702 E(VDW )=504.144 E(ELEC)=-16837.575 | | E(HARM)=0.000 E(CDIH)=15.429 E(NCS )=0.000 E(NOE )=27.291 | | 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)=-5368.942 E(kin)=5046.160 temperature=353.128 | | Etotal =-10415.102 grad(E)=28.950 E(BOND)=1694.851 E(ANGL)=1455.328 | | E(DIHE)=2280.333 E(IMPR)=361.303 E(VDW )=516.694 E(ELEC)=-16761.641 | | E(HARM)=0.000 E(CDIH)=12.674 E(NCS )=0.000 E(NOE )=25.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.046 E(kin)=32.302 temperature=2.260 | | Etotal =117.818 grad(E)=0.243 E(BOND)=25.478 E(ANGL)=36.385 | | E(DIHE)=9.653 E(IMPR)=43.495 E(VDW )=18.695 E(ELEC)=54.211 | | E(HARM)=0.000 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=4.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5617.309 E(kin)=5039.816 temperature=352.684 | | Etotal =-10657.125 grad(E)=28.256 E(BOND)=1684.816 E(ANGL)=1409.151 | | E(DIHE)=2277.407 E(IMPR)=316.687 E(VDW )=561.017 E(ELEC)=-16968.593 | | E(HARM)=0.000 E(CDIH)=20.736 E(NCS )=0.000 E(NOE )=41.653 | | 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)=-5572.930 E(kin)=5011.596 temperature=350.709 | | Etotal =-10584.526 grad(E)=28.631 E(BOND)=1677.918 E(ANGL)=1426.924 | | E(DIHE)=2279.126 E(IMPR)=326.605 E(VDW )=523.126 E(ELEC)=-16862.182 | | E(HARM)=0.000 E(CDIH)=12.800 E(NCS )=0.000 E(NOE )=31.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.623 E(kin)=30.242 temperature=2.116 | | Etotal =37.071 grad(E)=0.334 E(BOND)=34.746 E(ANGL)=27.752 | | E(DIHE)=7.764 E(IMPR)=13.031 E(VDW )=14.451 E(ELEC)=52.799 | | E(HARM)=0.000 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=5.208 | | 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)=-5470.936 E(kin)=5028.878 temperature=351.919 | | Etotal =-10499.814 grad(E)=28.791 E(BOND)=1686.385 E(ANGL)=1441.126 | | E(DIHE)=2279.730 E(IMPR)=343.954 E(VDW )=519.910 E(ELEC)=-16811.911 | | E(HARM)=0.000 E(CDIH)=12.737 E(NCS )=0.000 E(NOE )=28.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.185 E(kin)=35.745 temperature=2.501 | | Etotal =121.671 grad(E)=0.333 E(BOND)=31.621 E(ANGL)=35.337 | | E(DIHE)=8.780 E(IMPR)=36.494 E(VDW )=17.015 E(ELEC)=73.420 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=5.739 | | 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 572716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5721.768 E(kin)=5038.895 temperature=352.620 | | Etotal =-10760.663 grad(E)=28.202 E(BOND)=1681.001 E(ANGL)=1410.247 | | E(DIHE)=2248.831 E(IMPR)=322.248 E(VDW )=548.727 E(ELEC)=-17014.312 | | E(HARM)=0.000 E(CDIH)=18.243 E(NCS )=0.000 E(NOE )=24.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5681.640 E(kin)=5014.826 temperature=350.935 | | Etotal =-10696.466 grad(E)=28.499 E(BOND)=1664.068 E(ANGL)=1394.752 | | E(DIHE)=2262.410 E(IMPR)=316.055 E(VDW )=557.657 E(ELEC)=-16939.393 | | E(HARM)=0.000 E(CDIH)=15.705 E(NCS )=0.000 E(NOE )=32.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.215 E(kin)=23.484 temperature=1.643 | | Etotal =35.105 grad(E)=0.169 E(BOND)=20.167 E(ANGL)=20.268 | | E(DIHE)=11.836 E(IMPR)=17.278 E(VDW )=28.558 E(ELEC)=42.607 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=6.679 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5541.170 E(kin)=5024.194 temperature=351.591 | | Etotal =-10565.365 grad(E)=28.694 E(BOND)=1678.946 E(ANGL)=1425.668 | | E(DIHE)=2273.956 E(IMPR)=334.654 E(VDW )=532.492 E(ELEC)=-16854.405 | | E(HARM)=0.000 E(CDIH)=13.726 E(NCS )=0.000 E(NOE )=29.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.049 E(kin)=32.856 temperature=2.299 | | Etotal =137.382 grad(E)=0.320 E(BOND)=30.213 E(ANGL)=38.044 | | E(DIHE)=12.835 E(IMPR)=34.064 E(VDW )=27.956 E(ELEC)=88.375 | | E(HARM)=0.000 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=6.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5635.710 E(kin)=5004.129 temperature=350.187 | | Etotal =-10639.838 grad(E)=28.423 E(BOND)=1694.002 E(ANGL)=1413.419 | | E(DIHE)=2276.751 E(IMPR)=311.977 E(VDW )=592.923 E(ELEC)=-16965.424 | | E(HARM)=0.000 E(CDIH)=8.600 E(NCS )=0.000 E(NOE )=27.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5700.315 E(kin)=4989.875 temperature=349.189 | | Etotal =-10690.190 grad(E)=28.450 E(BOND)=1670.709 E(ANGL)=1406.773 | | E(DIHE)=2275.039 E(IMPR)=327.431 E(VDW )=565.532 E(ELEC)=-16972.425 | | E(HARM)=0.000 E(CDIH)=13.717 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.649 E(kin)=23.087 temperature=1.616 | | Etotal =41.726 grad(E)=0.183 E(BOND)=26.291 E(ANGL)=30.147 | | E(DIHE)=7.709 E(IMPR)=9.372 E(VDW )=31.787 E(ELEC)=41.907 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=2.727 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5580.957 E(kin)=5015.614 temperature=350.990 | | Etotal =-10596.571 grad(E)=28.633 E(BOND)=1676.886 E(ANGL)=1420.944 | | E(DIHE)=2274.227 E(IMPR)=332.849 E(VDW )=540.752 E(ELEC)=-16883.910 | | E(HARM)=0.000 E(CDIH)=13.724 E(NCS )=0.000 E(NOE )=27.956 | | 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 200 steps ----------------------- | E(kin)+E(total)=147.023 E(kin)=34.113 temperature=2.387 | | Etotal =132.333 grad(E)=0.310 E(BOND)=29.498 E(ANGL)=37.143 | | E(DIHE)=11.775 E(IMPR)=30.033 E(VDW )=32.302 E(ELEC)=94.384 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=6.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : 0.00103 -0.01872 -0.02800 ang. mom. [amu A/ps] : 103471.22581 255099.65336 174647.38890 kin. ener. [Kcal/mol] : 0.32521 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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)=-5819.606 E(kin)=4679.704 temperature=327.484 | | Etotal =-10499.310 grad(E)=28.469 E(BOND)=1664.676 E(ANGL)=1458.484 | | E(DIHE)=2276.751 E(IMPR)=436.767 E(VDW )=592.923 E(ELEC)=-16965.424 | | E(HARM)=0.000 E(CDIH)=8.600 E(NCS )=0.000 E(NOE )=27.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6244.357 E(kin)=4665.034 temperature=326.457 | | Etotal =-10909.391 grad(E)=28.236 E(BOND)=1669.452 E(ANGL)=1374.163 | | E(DIHE)=2269.582 E(IMPR)=310.245 E(VDW )=606.385 E(ELEC)=-17181.076 | | E(HARM)=0.000 E(CDIH)=14.031 E(NCS )=0.000 E(NOE )=27.829 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6111.138 E(kin)=4697.166 temperature=328.706 | | Etotal =-10808.304 grad(E)=28.125 E(BOND)=1666.129 E(ANGL)=1375.509 | | E(DIHE)=2279.456 E(IMPR)=324.214 E(VDW )=545.854 E(ELEC)=-17039.127 | | E(HARM)=0.000 E(CDIH)=14.132 E(NCS )=0.000 E(NOE )=25.529 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.202 E(kin)=51.680 temperature=3.617 | | Etotal =128.179 grad(E)=0.362 E(BOND)=38.416 E(ANGL)=39.233 | | E(DIHE)=5.266 E(IMPR)=25.365 E(VDW )=31.201 E(ELEC)=57.972 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=3.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6446.155 E(kin)=4655.324 temperature=325.777 | | Etotal =-11101.479 grad(E)=27.494 E(BOND)=1593.802 E(ANGL)=1297.265 | | E(DIHE)=2273.791 E(IMPR)=330.600 E(VDW )=603.776 E(ELEC)=-17244.891 | | E(HARM)=0.000 E(CDIH)=11.879 E(NCS )=0.000 E(NOE )=32.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6383.347 E(kin)=4667.758 temperature=326.648 | | Etotal =-11051.105 grad(E)=27.717 E(BOND)=1632.475 E(ANGL)=1319.671 | | E(DIHE)=2269.969 E(IMPR)=314.428 E(VDW )=604.029 E(ELEC)=-17235.816 | | E(HARM)=0.000 E(CDIH)=13.585 E(NCS )=0.000 E(NOE )=30.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.506 E(kin)=36.024 temperature=2.521 | | Etotal =43.864 grad(E)=0.257 E(BOND)=27.547 E(ANGL)=21.204 | | E(DIHE)=7.392 E(IMPR)=16.411 E(VDW )=39.794 E(ELEC)=35.258 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=1.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6247.242 E(kin)=4682.462 temperature=327.677 | | Etotal =-10929.705 grad(E)=27.921 E(BOND)=1649.302 E(ANGL)=1347.590 | | E(DIHE)=2274.712 E(IMPR)=319.321 E(VDW )=574.941 E(ELEC)=-17137.471 | | E(HARM)=0.000 E(CDIH)=13.858 E(NCS )=0.000 E(NOE )=28.042 | | 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 100 steps ----------------------- | E(kin)+E(total)=176.723 E(kin)=46.909 temperature=3.283 | | Etotal =154.645 grad(E)=0.375 E(BOND)=37.423 E(ANGL)=42.118 | | E(DIHE)=7.981 E(IMPR)=21.915 E(VDW )=46.094 E(ELEC)=109.424 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=3.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6506.556 E(kin)=4638.862 temperature=324.625 | | Etotal =-11145.418 grad(E)=27.347 E(BOND)=1575.515 E(ANGL)=1313.622 | | E(DIHE)=2270.306 E(IMPR)=317.347 E(VDW )=673.064 E(ELEC)=-17334.134 | | E(HARM)=0.000 E(CDIH)=11.868 E(NCS )=0.000 E(NOE )=26.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6495.708 E(kin)=4650.932 temperature=325.470 | | Etotal =-11146.640 grad(E)=27.592 E(BOND)=1630.636 E(ANGL)=1290.878 | | E(DIHE)=2270.255 E(IMPR)=302.853 E(VDW )=652.020 E(ELEC)=-17335.828 | | E(HARM)=0.000 E(CDIH)=11.731 E(NCS )=0.000 E(NOE )=30.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.030 E(kin)=29.859 temperature=2.089 | | Etotal =34.007 grad(E)=0.194 E(BOND)=29.765 E(ANGL)=20.539 | | E(DIHE)=7.794 E(IMPR)=11.843 E(VDW )=30.620 E(ELEC)=33.313 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=4.995 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6330.064 E(kin)=4671.952 temperature=326.941 | | Etotal =-11002.016 grad(E)=27.811 E(BOND)=1643.080 E(ANGL)=1328.686 | | E(DIHE)=2273.227 E(IMPR)=313.832 E(VDW )=600.634 E(ELEC)=-17203.590 | | E(HARM)=0.000 E(CDIH)=13.149 E(NCS )=0.000 E(NOE )=28.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.502 E(kin)=44.554 temperature=3.118 | | Etotal =163.667 grad(E)=0.361 E(BOND)=36.144 E(ANGL)=45.143 | | E(DIHE)=8.193 E(IMPR)=20.669 E(VDW )=55.219 E(ELEC)=130.750 | | E(HARM)=0.000 E(CDIH)=3.649 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 582883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6604.089 E(kin)=4658.590 temperature=326.006 | | Etotal =-11262.679 grad(E)=27.381 E(BOND)=1588.516 E(ANGL)=1303.354 | | E(DIHE)=2261.762 E(IMPR)=289.091 E(VDW )=640.521 E(ELEC)=-17388.063 | | E(HARM)=0.000 E(CDIH)=13.887 E(NCS )=0.000 E(NOE )=28.254 | | 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)=-6506.575 E(kin)=4657.481 temperature=325.928 | | Etotal =-11164.056 grad(E)=27.594 E(BOND)=1622.258 E(ANGL)=1306.462 | | E(DIHE)=2263.278 E(IMPR)=303.530 E(VDW )=650.721 E(ELEC)=-17353.758 | | E(HARM)=0.000 E(CDIH)=12.962 E(NCS )=0.000 E(NOE )=30.490 | | 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)=47.614 E(kin)=35.688 temperature=2.497 | | Etotal =66.684 grad(E)=0.192 E(BOND)=24.507 E(ANGL)=22.466 | | E(DIHE)=5.243 E(IMPR)=13.808 E(VDW )=19.551 E(ELEC)=34.451 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=4.829 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6374.192 E(kin)=4668.334 temperature=326.688 | | Etotal =-11042.526 grad(E)=27.757 E(BOND)=1637.874 E(ANGL)=1323.130 | | E(DIHE)=2270.740 E(IMPR)=311.256 E(VDW )=613.156 E(ELEC)=-17241.132 | | E(HARM)=0.000 E(CDIH)=13.103 E(NCS )=0.000 E(NOE )=29.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.266 E(kin)=42.971 temperature=3.007 | | Etotal =161.632 grad(E)=0.340 E(BOND)=34.803 E(ANGL)=41.800 | | E(DIHE)=8.705 E(IMPR)=19.697 E(VDW )=53.412 E(ELEC)=131.707 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=4.629 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : -0.02375 0.02193 0.00951 ang. mom. [amu A/ps] : 26218.51338 -4608.65544 -92690.65787 kin. ener. [Kcal/mol] : 0.32526 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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)=-6800.429 E(kin)=4333.845 temperature=303.280 | | Etotal =-11134.274 grad(E)=27.533 E(BOND)=1560.895 E(ANGL)=1346.897 | | E(DIHE)=2261.762 E(IMPR)=401.573 E(VDW )=640.521 E(ELEC)=-17388.063 | | E(HARM)=0.000 E(CDIH)=13.887 E(NCS )=0.000 E(NOE )=28.254 | | 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 585282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7200.299 E(kin)=4290.606 temperature=300.255 | | Etotal =-11490.905 grad(E)=26.775 E(BOND)=1502.005 E(ANGL)=1278.209 | | E(DIHE)=2264.140 E(IMPR)=299.288 E(VDW )=672.277 E(ELEC)=-17549.946 | | E(HARM)=0.000 E(CDIH)=17.347 E(NCS )=0.000 E(NOE )=25.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7055.784 E(kin)=4334.607 temperature=303.334 | | Etotal =-11390.391 grad(E)=27.267 E(BOND)=1569.464 E(ANGL)=1269.370 | | E(DIHE)=2265.311 E(IMPR)=322.919 E(VDW )=657.681 E(ELEC)=-17519.258 | | E(HARM)=0.000 E(CDIH)=13.034 E(NCS )=0.000 E(NOE )=31.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.172 E(kin)=38.343 temperature=2.683 | | Etotal =99.750 grad(E)=0.376 E(BOND)=28.369 E(ANGL)=43.401 | | E(DIHE)=6.779 E(IMPR)=19.818 E(VDW )=18.314 E(ELEC)=47.644 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=4.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7341.803 E(kin)=4274.820 temperature=299.150 | | Etotal =-11616.623 grad(E)=27.285 E(BOND)=1541.014 E(ANGL)=1251.715 | | E(DIHE)=2277.021 E(IMPR)=300.857 E(VDW )=621.420 E(ELEC)=-17645.003 | | E(HARM)=0.000 E(CDIH)=10.650 E(NCS )=0.000 E(NOE )=25.702 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7247.214 E(kin)=4305.710 temperature=301.312 | | Etotal =-11552.925 grad(E)=27.007 E(BOND)=1559.031 E(ANGL)=1245.313 | | E(DIHE)=2271.359 E(IMPR)=302.267 E(VDW )=690.199 E(ELEC)=-17665.115 | | E(HARM)=0.000 E(CDIH)=13.905 E(NCS )=0.000 E(NOE )=30.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.938 E(kin)=29.900 temperature=2.092 | | Etotal =61.010 grad(E)=0.310 E(BOND)=26.503 E(ANGL)=32.571 | | E(DIHE)=6.039 E(IMPR)=12.570 E(VDW )=26.241 E(ELEC)=48.622 | | E(HARM)=0.000 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=3.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7151.499 E(kin)=4320.159 temperature=302.323 | | Etotal =-11471.658 grad(E)=27.137 E(BOND)=1564.247 E(ANGL)=1257.341 | | E(DIHE)=2268.335 E(IMPR)=312.593 E(VDW )=673.940 E(ELEC)=-17592.186 | | E(HARM)=0.000 E(CDIH)=13.469 E(NCS )=0.000 E(NOE )=30.602 | | 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 100 steps ----------------------- | E(kin)+E(total)=132.506 E(kin)=37.294 temperature=2.610 | | Etotal =115.933 grad(E)=0.368 E(BOND)=27.943 E(ANGL)=40.211 | | E(DIHE)=7.096 E(IMPR)=19.545 E(VDW )=27.863 E(ELEC)=87.382 | | E(HARM)=0.000 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=4.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7404.173 E(kin)=4256.425 temperature=297.863 | | Etotal =-11660.598 grad(E)=26.868 E(BOND)=1525.646 E(ANGL)=1270.037 | | E(DIHE)=2267.601 E(IMPR)=285.416 E(VDW )=645.290 E(ELEC)=-17691.806 | | E(HARM)=0.000 E(CDIH)=14.259 E(NCS )=0.000 E(NOE )=22.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7374.902 E(kin)=4293.372 temperature=300.448 | | Etotal =-11668.275 grad(E)=26.789 E(BOND)=1538.338 E(ANGL)=1243.049 | | E(DIHE)=2274.033 E(IMPR)=292.377 E(VDW )=644.196 E(ELEC)=-17698.464 | | E(HARM)=0.000 E(CDIH)=11.470 E(NCS )=0.000 E(NOE )=26.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.032 E(kin)=24.911 temperature=1.743 | | Etotal =30.269 grad(E)=0.163 E(BOND)=26.594 E(ANGL)=21.272 | | E(DIHE)=5.980 E(IMPR)=7.206 E(VDW )=24.053 E(ELEC)=40.863 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=4.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7225.967 E(kin)=4311.230 temperature=301.698 | | Etotal =-11537.197 grad(E)=27.021 E(BOND)=1555.611 E(ANGL)=1252.577 | | E(DIHE)=2270.234 E(IMPR)=305.854 E(VDW )=664.025 E(ELEC)=-17627.612 | | E(HARM)=0.000 E(CDIH)=12.803 E(NCS )=0.000 E(NOE )=29.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.471 E(kin)=35.966 temperature=2.517 | | Etotal =133.628 grad(E)=0.355 E(BOND)=30.091 E(ANGL)=35.696 | | E(DIHE)=7.260 E(IMPR)=19.047 E(VDW )=30.116 E(ELEC)=90.316 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=4.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7369.046 E(kin)=4293.671 temperature=300.469 | | Etotal =-11662.717 grad(E)=26.996 E(BOND)=1513.733 E(ANGL)=1217.370 | | E(DIHE)=2256.503 E(IMPR)=305.751 E(VDW )=682.288 E(ELEC)=-17674.835 | | E(HARM)=0.000 E(CDIH)=9.157 E(NCS )=0.000 E(NOE )=27.316 | | 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)=-7423.350 E(kin)=4284.035 temperature=299.795 | | Etotal =-11707.385 grad(E)=26.711 E(BOND)=1534.754 E(ANGL)=1221.125 | | E(DIHE)=2263.894 E(IMPR)=293.408 E(VDW )=639.763 E(ELEC)=-17698.799 | | E(HARM)=0.000 E(CDIH)=11.061 E(NCS )=0.000 E(NOE )=27.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.856 E(kin)=29.723 temperature=2.080 | | Etotal =39.658 grad(E)=0.172 E(BOND)=30.430 E(ANGL)=26.105 | | E(DIHE)=5.842 E(IMPR)=6.972 E(VDW )=18.245 E(ELEC)=29.348 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=3.220 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7275.313 E(kin)=4304.431 temperature=301.222 | | Etotal =-11579.744 grad(E)=26.944 E(BOND)=1550.397 E(ANGL)=1244.714 | | E(DIHE)=2268.649 E(IMPR)=302.743 E(VDW )=657.960 E(ELEC)=-17645.409 | | E(HARM)=0.000 E(CDIH)=12.367 E(NCS )=0.000 E(NOE )=28.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.098 E(kin)=36.465 temperature=2.552 | | Etotal =138.623 grad(E)=0.347 E(BOND)=31.498 E(ANGL)=36.215 | | E(DIHE)=7.457 E(IMPR)=17.700 E(VDW )=29.561 E(ELEC)=85.342 | | E(HARM)=0.000 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=4.241 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : -0.01920 0.03910 0.04464 ang. mom. [amu A/ps] : 77266.31687 -38732.11884 101454.83852 kin. ener. [Kcal/mol] : 1.11412 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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)=-7600.561 E(kin)=3952.970 temperature=276.627 | | Etotal =-11553.531 grad(E)=27.394 E(BOND)=1487.044 E(ANGL)=1256.649 | | E(DIHE)=2256.503 E(IMPR)=402.347 E(VDW )=682.288 E(ELEC)=-17674.835 | | E(HARM)=0.000 E(CDIH)=9.157 E(NCS )=0.000 E(NOE )=27.316 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8090.189 E(kin)=3966.997 temperature=277.609 | | Etotal =-12057.186 grad(E)=25.997 E(BOND)=1457.675 E(ANGL)=1149.651 | | E(DIHE)=2258.881 E(IMPR)=287.609 E(VDW )=697.413 E(ELEC)=-17949.799 | | E(HARM)=0.000 E(CDIH)=14.888 E(NCS )=0.000 E(NOE )=26.496 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7901.446 E(kin)=3989.584 temperature=279.189 | | Etotal =-11891.030 grad(E)=26.324 E(BOND)=1486.279 E(ANGL)=1170.909 | | E(DIHE)=2264.855 E(IMPR)=293.634 E(VDW )=656.553 E(ELEC)=-17799.320 | | E(HARM)=0.000 E(CDIH)=11.708 E(NCS )=0.000 E(NOE )=24.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.635 E(kin)=35.389 temperature=2.476 | | Etotal =118.027 grad(E)=0.331 E(BOND)=33.205 E(ANGL)=32.758 | | E(DIHE)=5.231 E(IMPR)=20.061 E(VDW )=16.812 E(ELEC)=88.189 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=3.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8205.717 E(kin)=3951.670 temperature=276.536 | | Etotal =-12157.387 grad(E)=25.630 E(BOND)=1457.736 E(ANGL)=1118.975 | | E(DIHE)=2281.127 E(IMPR)=277.751 E(VDW )=732.975 E(ELEC)=-18057.068 | | E(HARM)=0.000 E(CDIH)=8.985 E(NCS )=0.000 E(NOE )=22.132 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8180.394 E(kin)=3942.949 temperature=275.926 | | Etotal =-12123.343 grad(E)=25.871 E(BOND)=1458.333 E(ANGL)=1133.776 | | E(DIHE)=2268.324 E(IMPR)=284.965 E(VDW )=724.741 E(ELEC)=-18029.183 | | E(HARM)=0.000 E(CDIH)=10.700 E(NCS )=0.000 E(NOE )=25.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.033 E(kin)=31.261 temperature=2.188 | | Etotal =34.689 grad(E)=0.328 E(BOND)=31.463 E(ANGL)=21.456 | | E(DIHE)=6.028 E(IMPR)=7.184 E(VDW )=22.256 E(ELEC)=37.411 | | E(HARM)=0.000 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=2.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8040.920 E(kin)=3966.266 temperature=277.558 | | Etotal =-12007.186 grad(E)=26.097 E(BOND)=1472.306 E(ANGL)=1152.343 | | E(DIHE)=2266.590 E(IMPR)=289.300 E(VDW )=690.647 E(ELEC)=-17914.251 | | E(HARM)=0.000 E(CDIH)=11.204 E(NCS )=0.000 E(NOE )=24.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.381 E(kin)=40.725 temperature=2.850 | | Etotal =145.118 grad(E)=0.400 E(BOND)=35.235 E(ANGL)=33.339 | | E(DIHE)=5.904 E(IMPR)=15.679 E(VDW )=39.388 E(ELEC)=133.408 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=2.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8318.180 E(kin)=3982.361 temperature=278.684 | | Etotal =-12300.540 grad(E)=25.358 E(BOND)=1387.842 E(ANGL)=1121.341 | | E(DIHE)=2260.445 E(IMPR)=261.153 E(VDW )=753.992 E(ELEC)=-18123.463 | | E(HARM)=0.000 E(CDIH)=9.861 E(NCS )=0.000 E(NOE )=28.288 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8256.730 E(kin)=3944.593 temperature=276.041 | | Etotal =-12201.323 grad(E)=25.701 E(BOND)=1446.952 E(ANGL)=1122.881 | | E(DIHE)=2271.024 E(IMPR)=268.511 E(VDW )=747.274 E(ELEC)=-18090.840 | | E(HARM)=0.000 E(CDIH)=10.314 E(NCS )=0.000 E(NOE )=22.562 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.367 E(kin)=21.172 temperature=1.482 | | Etotal =36.304 grad(E)=0.213 E(BOND)=23.140 E(ANGL)=20.576 | | E(DIHE)=8.812 E(IMPR)=11.479 E(VDW )=11.312 E(ELEC)=27.310 | | E(HARM)=0.000 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=2.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8112.857 E(kin)=3959.042 temperature=277.052 | | Etotal =-12071.898 grad(E)=25.965 E(BOND)=1463.855 E(ANGL)=1142.522 | | E(DIHE)=2268.068 E(IMPR)=282.370 E(VDW )=709.523 E(ELEC)=-17973.114 | | E(HARM)=0.000 E(CDIH)=10.907 E(NCS )=0.000 E(NOE )=23.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.282 E(kin)=36.871 temperature=2.580 | | Etotal =151.176 grad(E)=0.396 E(BOND)=33.897 E(ANGL)=32.787 | | E(DIHE)=7.314 E(IMPR)=17.431 E(VDW )=42.302 E(ELEC)=137.998 | | E(HARM)=0.000 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=2.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8380.851 E(kin)=3995.556 temperature=279.607 | | Etotal =-12376.407 grad(E)=25.262 E(BOND)=1387.877 E(ANGL)=1076.700 | | E(DIHE)=2275.440 E(IMPR)=261.742 E(VDW )=775.412 E(ELEC)=-18189.026 | | E(HARM)=0.000 E(CDIH)=9.430 E(NCS )=0.000 E(NOE )=26.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8346.199 E(kin)=3937.670 temperature=275.556 | | Etotal =-12283.869 grad(E)=25.596 E(BOND)=1439.143 E(ANGL)=1101.709 | | E(DIHE)=2263.030 E(IMPR)=269.346 E(VDW )=789.488 E(ELEC)=-18186.611 | | E(HARM)=0.000 E(CDIH)=11.981 E(NCS )=0.000 E(NOE )=28.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.393 E(kin)=25.386 temperature=1.777 | | Etotal =35.085 grad(E)=0.169 E(BOND)=35.409 E(ANGL)=21.342 | | E(DIHE)=7.197 E(IMPR)=13.928 E(VDW )=17.032 E(ELEC)=34.470 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=4.103 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8171.192 E(kin)=3953.699 temperature=276.678 | | Etotal =-12124.891 grad(E)=25.873 E(BOND)=1457.677 E(ANGL)=1132.319 | | E(DIHE)=2266.808 E(IMPR)=279.114 E(VDW )=729.514 E(ELEC)=-18026.488 | | E(HARM)=0.000 E(CDIH)=11.176 E(NCS )=0.000 E(NOE )=24.990 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=181.976 E(kin)=35.586 temperature=2.490 | | Etotal =160.851 grad(E)=0.388 E(BOND)=35.912 E(ANGL)=35.106 | | E(DIHE)=7.605 E(IMPR)=17.555 E(VDW )=51.123 E(ELEC)=152.073 | | E(HARM)=0.000 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=3.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : 0.02127 0.00543 -0.03889 ang. mom. [amu A/ps] : 8386.28420-113398.58741 -33174.72194 kin. ener. [Kcal/mol] : 0.57134 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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)=-8717.571 E(kin)=3562.416 temperature=249.296 | | Etotal =-12279.987 grad(E)=25.704 E(BOND)=1366.413 E(ANGL)=1114.708 | | E(DIHE)=2275.440 E(IMPR)=341.619 E(VDW )=775.412 E(ELEC)=-18189.026 | | E(HARM)=0.000 E(CDIH)=9.430 E(NCS )=0.000 E(NOE )=26.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9041.583 E(kin)=3612.387 temperature=252.793 | | Etotal =-12653.969 grad(E)=24.893 E(BOND)=1384.148 E(ANGL)=1026.322 | | E(DIHE)=2271.766 E(IMPR)=264.651 E(VDW )=787.388 E(ELEC)=-18434.802 | | E(HARM)=0.000 E(CDIH)=15.733 E(NCS )=0.000 E(NOE )=30.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8901.402 E(kin)=3613.168 temperature=252.848 | | Etotal =-12514.571 grad(E)=25.154 E(BOND)=1412.898 E(ANGL)=1047.134 | | E(DIHE)=2267.569 E(IMPR)=264.658 E(VDW )=791.838 E(ELEC)=-18340.415 | | E(HARM)=0.000 E(CDIH)=12.383 E(NCS )=0.000 E(NOE )=29.364 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.494 E(kin)=24.520 temperature=1.716 | | Etotal =92.459 grad(E)=0.220 E(BOND)=30.934 E(ANGL)=28.499 | | E(DIHE)=4.800 E(IMPR)=14.827 E(VDW )=17.117 E(ELEC)=57.955 | | E(HARM)=0.000 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=3.937 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9134.057 E(kin)=3581.001 temperature=250.597 | | Etotal =-12715.057 grad(E)=24.781 E(BOND)=1397.521 E(ANGL)=1053.506 | | E(DIHE)=2269.595 E(IMPR)=269.157 E(VDW )=819.863 E(ELEC)=-18563.602 | | E(HARM)=0.000 E(CDIH)=12.344 E(NCS )=0.000 E(NOE )=26.558 | | 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)=-9108.444 E(kin)=3582.685 temperature=250.715 | | Etotal =-12691.129 grad(E)=24.803 E(BOND)=1388.259 E(ANGL)=1034.347 | | E(DIHE)=2269.575 E(IMPR)=265.577 E(VDW )=798.017 E(ELEC)=-18485.225 | | E(HARM)=0.000 E(CDIH)=9.254 E(NCS )=0.000 E(NOE )=29.067 | | 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)=24.767 E(kin)=20.860 temperature=1.460 | | Etotal =25.062 grad(E)=0.159 E(BOND)=18.708 E(ANGL)=13.574 | | E(DIHE)=3.226 E(IMPR)=11.960 E(VDW )=22.635 E(ELEC)=44.846 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=4.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9004.923 E(kin)=3597.927 temperature=251.781 | | Etotal =-12602.850 grad(E)=24.979 E(BOND)=1400.579 E(ANGL)=1040.740 | | E(DIHE)=2268.572 E(IMPR)=265.118 E(VDW )=794.928 E(ELEC)=-18412.820 | | E(HARM)=0.000 E(CDIH)=10.818 E(NCS )=0.000 E(NOE )=29.216 | | 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 100 steps ----------------------- | E(kin)+E(total)=126.383 E(kin)=27.395 temperature=1.917 | | Etotal =111.273 grad(E)=0.260 E(BOND)=28.377 E(ANGL)=23.219 | | E(DIHE)=4.211 E(IMPR)=13.478 E(VDW )=20.303 E(ELEC)=89.036 | | E(HARM)=0.000 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=4.282 | | 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 599558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9197.893 E(kin)=3591.344 temperature=251.321 | | Etotal =-12789.237 grad(E)=24.496 E(BOND)=1348.738 E(ANGL)=1027.403 | | E(DIHE)=2259.027 E(IMPR)=286.655 E(VDW )=895.841 E(ELEC)=-18645.854 | | E(HARM)=0.000 E(CDIH)=10.491 E(NCS )=0.000 E(NOE )=28.463 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9178.395 E(kin)=3580.459 temperature=250.559 | | Etotal =-12758.854 grad(E)=24.727 E(BOND)=1386.606 E(ANGL)=1026.761 | | E(DIHE)=2268.868 E(IMPR)=267.127 E(VDW )=858.505 E(ELEC)=-18604.311 | | E(HARM)=0.000 E(CDIH)=11.047 E(NCS )=0.000 E(NOE )=26.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.666 E(kin)=18.604 temperature=1.302 | | Etotal =20.711 grad(E)=0.117 E(BOND)=18.599 E(ANGL)=17.521 | | E(DIHE)=8.142 E(IMPR)=7.158 E(VDW )=30.383 E(ELEC)=38.085 | | E(HARM)=0.000 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=3.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9062.747 E(kin)=3592.104 temperature=251.374 | | Etotal =-12654.851 grad(E)=24.895 E(BOND)=1395.921 E(ANGL)=1036.081 | | E(DIHE)=2268.670 E(IMPR)=265.787 E(VDW )=816.120 E(ELEC)=-18476.650 | | E(HARM)=0.000 E(CDIH)=10.895 E(NCS )=0.000 E(NOE )=28.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.105 E(kin)=26.144 temperature=1.830 | | Etotal =117.497 grad(E)=0.253 E(BOND)=26.373 E(ANGL)=22.476 | | E(DIHE)=5.826 E(IMPR)=11.793 E(VDW )=38.481 E(ELEC)=117.971 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=4.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9221.109 E(kin)=3590.335 temperature=251.250 | | Etotal =-12811.444 grad(E)=24.664 E(BOND)=1355.717 E(ANGL)=1010.816 | | E(DIHE)=2252.596 E(IMPR)=248.639 E(VDW )=816.541 E(ELEC)=-18532.597 | | E(HARM)=0.000 E(CDIH)=13.409 E(NCS )=0.000 E(NOE )=23.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9188.128 E(kin)=3575.715 temperature=250.227 | | Etotal =-12763.843 grad(E)=24.660 E(BOND)=1380.901 E(ANGL)=1026.315 | | E(DIHE)=2257.093 E(IMPR)=254.827 E(VDW )=849.707 E(ELEC)=-18571.892 | | E(HARM)=0.000 E(CDIH)=12.151 E(NCS )=0.000 E(NOE )=27.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.696 E(kin)=20.287 temperature=1.420 | | Etotal =28.636 grad(E)=0.163 E(BOND)=23.340 E(ANGL)=19.650 | | E(DIHE)=5.835 E(IMPR)=10.342 E(VDW )=44.181 E(ELEC)=29.418 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=3.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9094.092 E(kin)=3588.007 temperature=251.087 | | Etotal =-12682.099 grad(E)=24.836 E(BOND)=1392.166 E(ANGL)=1033.639 | | E(DIHE)=2265.776 E(IMPR)=263.047 E(VDW )=824.517 E(ELEC)=-18500.461 | | E(HARM)=0.000 E(CDIH)=11.209 E(NCS )=0.000 E(NOE )=28.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.944 E(kin)=25.805 temperature=1.806 | | Etotal =113.078 grad(E)=0.255 E(BOND)=26.460 E(ANGL)=22.210 | | E(DIHE)=7.687 E(IMPR)=12.392 E(VDW )=42.545 E(ELEC)=111.153 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=4.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : 0.02203 0.00351 -0.01850 ang. mom. [amu A/ps] : 9670.58829 11133.80662 -22756.43782 kin. ener. [Kcal/mol] : 0.24061 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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)=-9510.463 E(kin)=3220.657 temperature=225.380 | | Etotal =-12731.120 grad(E)=25.273 E(BOND)=1332.127 E(ANGL)=1045.062 | | E(DIHE)=2252.596 E(IMPR)=318.308 E(VDW )=816.541 E(ELEC)=-18532.597 | | E(HARM)=0.000 E(CDIH)=13.409 E(NCS )=0.000 E(NOE )=23.435 | | 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 602231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9931.916 E(kin)=3266.619 temperature=228.597 | | Etotal =-13198.535 grad(E)=23.912 E(BOND)=1328.297 E(ANGL)=958.044 | | E(DIHE)=2264.426 E(IMPR)=240.610 E(VDW )=859.228 E(ELEC)=-18891.137 | | E(HARM)=0.000 E(CDIH)=12.203 E(NCS )=0.000 E(NOE )=29.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9748.919 E(kin)=3267.305 temperature=228.645 | | Etotal =-13016.225 grad(E)=24.367 E(BOND)=1334.779 E(ANGL)=975.953 | | E(DIHE)=2262.727 E(IMPR)=252.433 E(VDW )=842.039 E(ELEC)=-18724.770 | | E(HARM)=0.000 E(CDIH)=10.733 E(NCS )=0.000 E(NOE )=29.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.345 E(kin)=26.310 temperature=1.841 | | Etotal =124.126 grad(E)=0.304 E(BOND)=37.286 E(ANGL)=30.159 | | E(DIHE)=7.791 E(IMPR)=13.919 E(VDW )=23.121 E(ELEC)=104.967 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=4.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10027.668 E(kin)=3229.193 temperature=225.977 | | Etotal =-13256.862 grad(E)=23.807 E(BOND)=1299.889 E(ANGL)=961.148 | | E(DIHE)=2255.212 E(IMPR)=266.186 E(VDW )=941.744 E(ELEC)=-19019.813 | | E(HARM)=0.000 E(CDIH)=8.616 E(NCS )=0.000 E(NOE )=30.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9999.916 E(kin)=3226.122 temperature=225.763 | | Etotal =-13226.039 grad(E)=23.926 E(BOND)=1318.879 E(ANGL)=947.744 | | E(DIHE)=2257.316 E(IMPR)=246.859 E(VDW )=908.570 E(ELEC)=-18943.353 | | E(HARM)=0.000 E(CDIH)=9.463 E(NCS )=0.000 E(NOE )=28.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.878 E(kin)=20.661 temperature=1.446 | | Etotal =23.383 grad(E)=0.156 E(BOND)=30.543 E(ANGL)=10.906 | | E(DIHE)=4.255 E(IMPR)=8.667 E(VDW )=18.365 E(ELEC)=47.453 | | E(HARM)=0.000 E(CDIH)=2.163 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 100 steps ----------------------------- | E(kin)+E(total)=-9874.418 E(kin)=3246.714 temperature=227.204 | | Etotal =-13121.132 grad(E)=24.147 E(BOND)=1326.829 E(ANGL)=961.849 | | E(DIHE)=2260.022 E(IMPR)=249.646 E(VDW )=875.305 E(ELEC)=-18834.061 | | E(HARM)=0.000 E(CDIH)=10.098 E(NCS )=0.000 E(NOE )=29.182 | | 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 100 steps ----------------------- | E(kin)+E(total)=157.804 E(kin)=31.362 temperature=2.195 | | Etotal =137.777 grad(E)=0.327 E(BOND)=34.997 E(ANGL)=26.705 | | E(DIHE)=6.836 E(IMPR)=11.924 E(VDW )=39.275 E(ELEC)=136.307 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=5.333 | | 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 603980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10091.087 E(kin)=3224.560 temperature=225.653 | | Etotal =-13315.647 grad(E)=23.370 E(BOND)=1256.961 E(ANGL)=919.763 | | E(DIHE)=2253.345 E(IMPR)=237.368 E(VDW )=931.705 E(ELEC)=-18946.790 | | E(HARM)=0.000 E(CDIH)=7.838 E(NCS )=0.000 E(NOE )=24.164 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10075.904 E(kin)=3222.231 temperature=225.490 | | Etotal =-13298.135 grad(E)=23.771 E(BOND)=1301.689 E(ANGL)=934.810 | | E(DIHE)=2258.131 E(IMPR)=237.084 E(VDW )=943.020 E(ELEC)=-19010.389 | | E(HARM)=0.000 E(CDIH)=7.948 E(NCS )=0.000 E(NOE )=29.572 | | 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)=21.190 E(kin)=17.371 temperature=1.216 | | Etotal =21.357 grad(E)=0.167 E(BOND)=36.968 E(ANGL)=20.187 | | E(DIHE)=6.644 E(IMPR)=12.736 E(VDW )=11.264 E(ELEC)=31.702 | | E(HARM)=0.000 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=2.705 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9941.580 E(kin)=3238.553 temperature=226.632 | | Etotal =-13180.133 grad(E)=24.021 E(BOND)=1318.449 E(ANGL)=952.836 | | E(DIHE)=2259.392 E(IMPR)=245.459 E(VDW )=897.877 E(ELEC)=-18892.837 | | E(HARM)=0.000 E(CDIH)=9.382 E(NCS )=0.000 E(NOE )=29.312 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.538 E(kin)=29.824 temperature=2.087 | | Etotal =140.603 grad(E)=0.335 E(BOND)=37.583 E(ANGL)=27.817 | | E(DIHE)=6.831 E(IMPR)=13.562 E(VDW )=45.712 E(ELEC)=140.109 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=4.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10061.541 E(kin)=3212.817 temperature=224.831 | | Etotal =-13274.358 grad(E)=23.699 E(BOND)=1249.668 E(ANGL)=938.688 | | E(DIHE)=2265.531 E(IMPR)=239.545 E(VDW )=881.843 E(ELEC)=-18881.339 | | E(HARM)=0.000 E(CDIH)=9.423 E(NCS )=0.000 E(NOE )=22.283 | | 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)=-10083.704 E(kin)=3211.838 temperature=224.763 | | Etotal =-13295.541 grad(E)=23.772 E(BOND)=1306.695 E(ANGL)=929.709 | | E(DIHE)=2259.026 E(IMPR)=235.212 E(VDW )=928.679 E(ELEC)=-18990.877 | | E(HARM)=0.000 E(CDIH)=9.326 E(NCS )=0.000 E(NOE )=26.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.390 E(kin)=15.280 temperature=1.069 | | Etotal =19.885 grad(E)=0.157 E(BOND)=37.484 E(ANGL)=27.308 | | E(DIHE)=6.217 E(IMPR)=10.051 E(VDW )=23.828 E(ELEC)=41.047 | | E(HARM)=0.000 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=3.606 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9977.111 E(kin)=3231.874 temperature=226.165 | | Etotal =-13208.985 grad(E)=23.959 E(BOND)=1315.510 E(ANGL)=947.054 | | E(DIHE)=2259.300 E(IMPR)=242.897 E(VDW )=905.577 E(ELEC)=-18917.347 | | E(HARM)=0.000 E(CDIH)=9.368 E(NCS )=0.000 E(NOE )=28.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.148 E(kin)=29.314 temperature=2.051 | | Etotal =131.997 grad(E)=0.319 E(BOND)=37.902 E(ANGL)=29.446 | | E(DIHE)=6.685 E(IMPR)=13.524 E(VDW )=43.440 E(ELEC)=130.178 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=4.541 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : -0.01717 0.02060 0.00522 ang. mom. [amu A/ps] : 1837.79224 80787.69784 -40607.86549 kin. ener. [Kcal/mol] : 0.21382 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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)=-10396.870 E(kin)=2847.070 temperature=199.237 | | Etotal =-13243.940 grad(E)=23.856 E(BOND)=1229.153 E(ANGL)=973.250 | | E(DIHE)=2265.531 E(IMPR)=255.915 E(VDW )=881.843 E(ELEC)=-18881.339 | | E(HARM)=0.000 E(CDIH)=9.423 E(NCS )=0.000 E(NOE )=22.283 | | 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 608434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10775.883 E(kin)=2833.966 temperature=198.320 | | Etotal =-13609.849 grad(E)=22.890 E(BOND)=1216.278 E(ANGL)=842.653 | | E(DIHE)=2248.204 E(IMPR)=239.413 E(VDW )=981.741 E(ELEC)=-19171.372 | | E(HARM)=0.000 E(CDIH)=7.227 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)=-10626.679 E(kin)=2903.747 temperature=203.203 | | Etotal =-13530.426 grad(E)=22.933 E(BOND)=1240.437 E(ANGL)=867.141 | | E(DIHE)=2260.402 E(IMPR)=230.833 E(VDW )=894.177 E(ELEC)=-19058.694 | | E(HARM)=0.000 E(CDIH)=8.911 E(NCS )=0.000 E(NOE )=26.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.200 E(kin)=33.402 temperature=2.337 | | Etotal =117.463 grad(E)=0.343 E(BOND)=32.402 E(ANGL)=36.457 | | E(DIHE)=6.249 E(IMPR)=10.709 E(VDW )=38.747 E(ELEC)=87.013 | | E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=2.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10869.021 E(kin)=2874.393 temperature=201.149 | | Etotal =-13743.414 grad(E)=22.330 E(BOND)=1206.758 E(ANGL)=844.609 | | E(DIHE)=2256.990 E(IMPR)=218.533 E(VDW )=971.467 E(ELEC)=-19285.869 | | E(HARM)=0.000 E(CDIH)=8.117 E(NCS )=0.000 E(NOE )=35.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10825.321 E(kin)=2870.045 temperature=200.844 | | Etotal =-13695.366 grad(E)=22.521 E(BOND)=1228.619 E(ANGL)=845.672 | | E(DIHE)=2259.288 E(IMPR)=220.333 E(VDW )=982.226 E(ELEC)=-19269.604 | | E(HARM)=0.000 E(CDIH)=7.581 E(NCS )=0.000 E(NOE )=30.519 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.390 E(kin)=21.922 temperature=1.534 | | Etotal =34.611 grad(E)=0.238 E(BOND)=25.833 E(ANGL)=19.170 | | E(DIHE)=5.134 E(IMPR)=7.036 E(VDW )=9.672 E(ELEC)=39.721 | | E(HARM)=0.000 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=1.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10726.000 E(kin)=2886.896 temperature=202.024 | | Etotal =-13612.896 grad(E)=22.727 E(BOND)=1234.528 E(ANGL)=856.406 | | E(DIHE)=2259.845 E(IMPR)=225.583 E(VDW )=938.202 E(ELEC)=-19164.149 | | E(HARM)=0.000 E(CDIH)=8.246 E(NCS )=0.000 E(NOE )=28.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.489 E(kin)=32.895 temperature=2.302 | | Etotal =119.579 grad(E)=0.360 E(BOND)=29.892 E(ANGL)=31.041 | | E(DIHE)=5.746 E(IMPR)=10.471 E(VDW )=52.303 E(ELEC)=125.281 | | E(HARM)=0.000 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=2.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10835.897 E(kin)=2877.075 temperature=201.336 | | Etotal =-13712.972 grad(E)=22.352 E(BOND)=1199.305 E(ANGL)=847.516 | | E(DIHE)=2248.310 E(IMPR)=219.322 E(VDW )=1031.818 E(ELEC)=-19293.440 | | E(HARM)=0.000 E(CDIH)=7.450 E(NCS )=0.000 E(NOE )=26.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10849.948 E(kin)=2853.833 temperature=199.710 | | Etotal =-13703.781 grad(E)=22.495 E(BOND)=1232.946 E(ANGL)=840.930 | | E(DIHE)=2250.851 E(IMPR)=222.877 E(VDW )=976.278 E(ELEC)=-19261.873 | | E(HARM)=0.000 E(CDIH)=7.639 E(NCS )=0.000 E(NOE )=26.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.620 E(kin)=18.816 temperature=1.317 | | Etotal =22.329 grad(E)=0.222 E(BOND)=23.115 E(ANGL)=16.472 | | E(DIHE)=4.321 E(IMPR)=6.327 E(VDW )=20.749 E(ELEC)=32.579 | | E(HARM)=0.000 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=3.934 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10767.316 E(kin)=2875.875 temperature=201.252 | | Etotal =-13643.191 grad(E)=22.649 E(BOND)=1234.001 E(ANGL)=851.248 | | E(DIHE)=2256.847 E(IMPR)=224.681 E(VDW )=950.894 E(ELEC)=-19196.724 | | E(HARM)=0.000 E(CDIH)=8.044 E(NCS )=0.000 E(NOE )=27.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.836 E(kin)=32.899 temperature=2.302 | | Etotal =107.398 grad(E)=0.339 E(BOND)=27.827 E(ANGL)=28.036 | | E(DIHE)=6.798 E(IMPR)=9.385 E(VDW )=47.848 E(ELEC)=113.752 | | E(HARM)=0.000 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=3.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10908.629 E(kin)=2892.284 temperature=202.401 | | Etotal =-13800.913 grad(E)=22.338 E(BOND)=1208.733 E(ANGL)=827.139 | | E(DIHE)=2245.247 E(IMPR)=225.300 E(VDW )=1000.554 E(ELEC)=-19341.131 | | E(HARM)=0.000 E(CDIH)=9.059 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)=-10862.840 E(kin)=2867.733 temperature=200.683 | | Etotal =-13730.573 grad(E)=22.471 E(BOND)=1230.119 E(ANGL)=846.493 | | E(DIHE)=2247.864 E(IMPR)=221.064 E(VDW )=1018.392 E(ELEC)=-19328.236 | | E(HARM)=0.000 E(CDIH)=7.932 E(NCS )=0.000 E(NOE )=25.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.166 E(kin)=17.362 temperature=1.215 | | Etotal =33.912 grad(E)=0.191 E(BOND)=24.043 E(ANGL)=15.904 | | E(DIHE)=4.786 E(IMPR)=8.711 E(VDW )=18.503 E(ELEC)=28.331 | | E(HARM)=0.000 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=2.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10791.197 E(kin)=2873.840 temperature=201.110 | | Etotal =-13665.036 grad(E)=22.605 E(BOND)=1233.030 E(ANGL)=850.059 | | E(DIHE)=2254.601 E(IMPR)=223.777 E(VDW )=967.768 E(ELEC)=-19229.602 | | E(HARM)=0.000 E(CDIH)=8.016 E(NCS )=0.000 E(NOE )=27.314 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.046 E(kin)=29.992 temperature=2.099 | | Etotal =101.833 grad(E)=0.318 E(BOND)=26.983 E(ANGL)=25.632 | | E(DIHE)=7.451 E(IMPR)=9.353 E(VDW )=51.545 E(ELEC)=114.666 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=3.310 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : 0.00893 0.00112 0.02248 ang. mom. [amu A/ps] : -79199.12109-226140.26680-178956.26737 kin. ener. [Kcal/mol] : 0.16803 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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)=-11366.945 E(kin)=2417.981 temperature=169.209 | | Etotal =-13784.926 grad(E)=22.394 E(BOND)=1188.472 E(ANGL)=856.779 | | E(DIHE)=2245.247 E(IMPR)=231.907 E(VDW )=1000.554 E(ELEC)=-19341.131 | | E(HARM)=0.000 E(CDIH)=9.059 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 | ------------------------------------------------------------------------------- NBONDS: found 613536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11657.555 E(kin)=2524.685 temperature=176.676 | | Etotal =-14182.240 grad(E)=21.092 E(BOND)=1108.727 E(ANGL)=783.220 | | E(DIHE)=2252.053 E(IMPR)=200.318 E(VDW )=1056.407 E(ELEC)=-19616.170 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=27.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11502.289 E(kin)=2537.794 temperature=177.594 | | Etotal =-14040.083 grad(E)=21.486 E(BOND)=1160.319 E(ANGL)=791.271 | | E(DIHE)=2253.739 E(IMPR)=208.821 E(VDW )=1004.262 E(ELEC)=-19490.679 | | E(HARM)=0.000 E(CDIH)=9.226 E(NCS )=0.000 E(NOE )=22.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.671 E(kin)=23.202 temperature=1.624 | | Etotal =107.383 grad(E)=0.259 E(BOND)=31.980 E(ANGL)=23.370 | | E(DIHE)=3.848 E(IMPR)=7.457 E(VDW )=17.935 E(ELEC)=85.276 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=2.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11720.461 E(kin)=2486.453 temperature=174.001 | | Etotal =-14206.914 grad(E)=21.142 E(BOND)=1130.884 E(ANGL)=753.477 | | E(DIHE)=2244.162 E(IMPR)=207.893 E(VDW )=1031.310 E(ELEC)=-19616.472 | | E(HARM)=0.000 E(CDIH)=8.313 E(NCS )=0.000 E(NOE )=33.519 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11672.402 E(kin)=2507.669 temperature=175.486 | | Etotal =-14180.070 grad(E)=21.124 E(BOND)=1142.475 E(ANGL)=764.448 | | E(DIHE)=2247.155 E(IMPR)=207.623 E(VDW )=1048.116 E(ELEC)=-19625.394 | | E(HARM)=0.000 E(CDIH)=7.162 E(NCS )=0.000 E(NOE )=28.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.381 E(kin)=18.474 temperature=1.293 | | Etotal =35.252 grad(E)=0.129 E(BOND)=27.388 E(ANGL)=16.232 | | E(DIHE)=4.342 E(IMPR)=6.237 E(VDW )=18.655 E(ELEC)=26.733 | | E(HARM)=0.000 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=2.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11587.345 E(kin)=2522.731 temperature=176.540 | | Etotal =-14110.077 grad(E)=21.305 E(BOND)=1151.397 E(ANGL)=777.859 | | E(DIHE)=2250.447 E(IMPR)=208.222 E(VDW )=1026.189 E(ELEC)=-19558.037 | | E(HARM)=0.000 E(CDIH)=8.194 E(NCS )=0.000 E(NOE )=25.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.401 E(kin)=25.820 temperature=1.807 | | Etotal =106.236 grad(E)=0.273 E(BOND)=31.081 E(ANGL)=24.180 | | E(DIHE)=5.260 E(IMPR)=6.900 E(VDW )=28.559 E(ELEC)=92.360 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=3.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11777.619 E(kin)=2504.989 temperature=175.298 | | Etotal =-14282.609 grad(E)=20.999 E(BOND)=1104.031 E(ANGL)=748.196 | | E(DIHE)=2250.956 E(IMPR)=215.325 E(VDW )=1079.072 E(ELEC)=-19714.328 | | E(HARM)=0.000 E(CDIH)=7.556 E(NCS )=0.000 E(NOE )=26.582 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11745.586 E(kin)=2508.338 temperature=175.532 | | Etotal =-14253.924 grad(E)=20.975 E(BOND)=1130.027 E(ANGL)=771.520 | | E(DIHE)=2249.869 E(IMPR)=209.729 E(VDW )=1065.351 E(ELEC)=-19716.590 | | E(HARM)=0.000 E(CDIH)=7.944 E(NCS )=0.000 E(NOE )=28.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.447 E(kin)=18.745 temperature=1.312 | | Etotal =26.389 grad(E)=0.139 E(BOND)=18.871 E(ANGL)=13.498 | | E(DIHE)=6.398 E(IMPR)=5.733 E(VDW )=18.290 E(ELEC)=36.130 | | E(HARM)=0.000 E(CDIH)=1.180 E(NCS )=0.000 E(NOE )=2.247 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11640.092 E(kin)=2517.934 temperature=176.204 | | Etotal =-14158.026 grad(E)=21.195 E(BOND)=1144.274 E(ANGL)=775.746 | | E(DIHE)=2250.254 E(IMPR)=208.724 E(VDW )=1039.243 E(ELEC)=-19610.888 | | E(HARM)=0.000 E(CDIH)=8.111 E(NCS )=0.000 E(NOE )=26.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.065 E(kin)=24.650 temperature=1.725 | | Etotal =111.151 grad(E)=0.283 E(BOND)=29.397 E(ANGL)=21.435 | | E(DIHE)=5.671 E(IMPR)=6.573 E(VDW )=31.561 E(ELEC)=108.206 | | E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=3.637 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11791.933 E(kin)=2491.112 temperature=174.327 | | Etotal =-14283.045 grad(E)=20.971 E(BOND)=1094.836 E(ANGL)=780.721 | | E(DIHE)=2267.954 E(IMPR)=196.124 E(VDW )=1143.849 E(ELEC)=-19800.527 | | E(HARM)=0.000 E(CDIH)=9.766 E(NCS )=0.000 E(NOE )=24.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11786.070 E(kin)=2502.180 temperature=175.101 | | Etotal =-14288.250 grad(E)=20.883 E(BOND)=1132.426 E(ANGL)=757.851 | | E(DIHE)=2251.944 E(IMPR)=199.959 E(VDW )=1124.451 E(ELEC)=-19791.014 | | E(HARM)=0.000 E(CDIH)=8.140 E(NCS )=0.000 E(NOE )=27.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.930 E(kin)=13.861 temperature=0.970 | | Etotal =17.660 grad(E)=0.170 E(BOND)=22.347 E(ANGL)=19.577 | | E(DIHE)=6.330 E(IMPR)=5.934 E(VDW )=12.617 E(ELEC)=36.270 | | E(HARM)=0.000 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=1.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11676.587 E(kin)=2513.995 temperature=175.928 | | Etotal =-14190.582 grad(E)=21.117 E(BOND)=1141.312 E(ANGL)=771.272 | | E(DIHE)=2250.677 E(IMPR)=206.533 E(VDW )=1060.545 E(ELEC)=-19655.919 | | E(HARM)=0.000 E(CDIH)=8.118 E(NCS )=0.000 E(NOE )=26.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.831 E(kin)=23.458 temperature=1.642 | | Etotal =111.908 grad(E)=0.293 E(BOND)=28.272 E(ANGL)=22.371 | | E(DIHE)=5.889 E(IMPR)=7.457 E(VDW )=46.349 E(ELEC)=123.263 | | E(HARM)=0.000 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=3.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : -0.01713 0.00609 0.01354 ang. mom. [amu A/ps] : 101137.23337 173471.63603 37282.27130 kin. ener. [Kcal/mol] : 0.14723 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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)=-12109.166 E(kin)=2144.877 temperature=150.098 | | Etotal =-14254.043 grad(E)=21.137 E(BOND)=1086.208 E(ANGL)=811.481 | | E(DIHE)=2267.954 E(IMPR)=202.993 E(VDW )=1143.849 E(ELEC)=-19800.527 | | E(HARM)=0.000 E(CDIH)=9.766 E(NCS )=0.000 E(NOE )=24.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12490.239 E(kin)=2171.260 temperature=151.944 | | Etotal =-14661.499 grad(E)=19.960 E(BOND)=1055.233 E(ANGL)=690.805 | | E(DIHE)=2251.054 E(IMPR)=187.066 E(VDW )=1133.695 E(ELEC)=-20018.554 | | E(HARM)=0.000 E(CDIH)=9.908 E(NCS )=0.000 E(NOE )=29.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12324.660 E(kin)=2190.659 temperature=153.301 | | Etotal =-14515.319 grad(E)=20.300 E(BOND)=1087.566 E(ANGL)=713.135 | | E(DIHE)=2257.007 E(IMPR)=196.879 E(VDW )=1142.708 E(ELEC)=-19947.361 | | E(HARM)=0.000 E(CDIH)=8.606 E(NCS )=0.000 E(NOE )=26.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.628 E(kin)=21.176 temperature=1.482 | | Etotal =110.169 grad(E)=0.328 E(BOND)=21.954 E(ANGL)=30.613 | | E(DIHE)=6.332 E(IMPR)=8.987 E(VDW )=15.610 E(ELEC)=57.108 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=2.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12585.331 E(kin)=2141.807 temperature=149.883 | | Etotal =-14727.138 grad(E)=19.815 E(BOND)=1073.045 E(ANGL)=679.740 | | E(DIHE)=2253.573 E(IMPR)=179.593 E(VDW )=1185.474 E(ELEC)=-20133.586 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=28.522 | | 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)=-12542.027 E(kin)=2154.450 temperature=150.767 | | Etotal =-14696.477 grad(E)=19.798 E(BOND)=1064.936 E(ANGL)=694.385 | | E(DIHE)=2250.407 E(IMPR)=188.782 E(VDW )=1185.036 E(ELEC)=-20114.363 | | E(HARM)=0.000 E(CDIH)=8.431 E(NCS )=0.000 E(NOE )=25.908 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.662 E(kin)=16.143 temperature=1.130 | | Etotal =25.504 grad(E)=0.133 E(BOND)=16.659 E(ANGL)=12.899 | | E(DIHE)=2.948 E(IMPR)=7.725 E(VDW )=11.712 E(ELEC)=29.364 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=1.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12433.344 E(kin)=2172.555 temperature=152.034 | | Etotal =-14605.898 grad(E)=20.049 E(BOND)=1076.251 E(ANGL)=703.760 | | E(DIHE)=2253.707 E(IMPR)=192.831 E(VDW )=1163.872 E(ELEC)=-20030.862 | | E(HARM)=0.000 E(CDIH)=8.519 E(NCS )=0.000 E(NOE )=26.024 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.572 E(kin)=26.121 temperature=1.828 | | Etotal =120.824 grad(E)=0.355 E(BOND)=22.534 E(ANGL)=25.292 | | E(DIHE)=5.940 E(IMPR)=9.306 E(VDW )=25.266 E(ELEC)=95.048 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=2.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12578.234 E(kin)=2129.997 temperature=149.056 | | Etotal =-14708.231 grad(E)=19.692 E(BOND)=1042.867 E(ANGL)=706.049 | | E(DIHE)=2253.159 E(IMPR)=197.862 E(VDW )=1145.747 E(ELEC)=-20085.642 | | E(HARM)=0.000 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=25.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12588.532 E(kin)=2142.168 temperature=149.908 | | Etotal =-14730.701 grad(E)=19.620 E(BOND)=1054.075 E(ANGL)=689.133 | | E(DIHE)=2254.940 E(IMPR)=188.051 E(VDW )=1143.284 E(ELEC)=-20093.195 | | E(HARM)=0.000 E(CDIH)=7.492 E(NCS )=0.000 E(NOE )=25.519 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.532 E(kin)=15.468 temperature=1.082 | | Etotal =17.982 grad(E)=0.128 E(BOND)=17.163 E(ANGL)=17.356 | | E(DIHE)=3.147 E(IMPR)=6.466 E(VDW )=23.453 E(ELEC)=27.287 | | E(HARM)=0.000 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=1.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12485.073 E(kin)=2162.426 temperature=151.326 | | Etotal =-14647.499 grad(E)=19.906 E(BOND)=1068.859 E(ANGL)=698.884 | | E(DIHE)=2254.118 E(IMPR)=191.237 E(VDW )=1157.010 E(ELEC)=-20051.640 | | E(HARM)=0.000 E(CDIH)=8.177 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.871 E(kin)=27.199 temperature=1.903 | | Etotal =115.331 grad(E)=0.361 E(BOND)=23.366 E(ANGL)=23.967 | | E(DIHE)=5.212 E(IMPR)=8.761 E(VDW )=26.516 E(ELEC)=84.465 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=1.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12595.952 E(kin)=2140.371 temperature=149.782 | | Etotal =-14736.323 grad(E)=19.717 E(BOND)=1073.166 E(ANGL)=711.344 | | E(DIHE)=2236.875 E(IMPR)=200.211 E(VDW )=1106.412 E(ELEC)=-20097.165 | | E(HARM)=0.000 E(CDIH)=9.972 E(NCS )=0.000 E(NOE )=22.863 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12564.939 E(kin)=2146.092 temperature=150.183 | | Etotal =-14711.032 grad(E)=19.669 E(BOND)=1063.841 E(ANGL)=700.988 | | E(DIHE)=2247.419 E(IMPR)=187.167 E(VDW )=1129.441 E(ELEC)=-20072.310 | | E(HARM)=0.000 E(CDIH)=8.013 E(NCS )=0.000 E(NOE )=24.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.328 E(kin)=16.566 temperature=1.159 | | Etotal =21.932 grad(E)=0.122 E(BOND)=17.000 E(ANGL)=13.438 | | E(DIHE)=6.134 E(IMPR)=6.954 E(VDW )=16.884 E(ELEC)=22.738 | | E(HARM)=0.000 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=2.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12505.040 E(kin)=2158.343 temperature=151.040 | | Etotal =-14663.382 grad(E)=19.847 E(BOND)=1067.604 E(ANGL)=699.410 | | E(DIHE)=2252.444 E(IMPR)=190.220 E(VDW )=1150.117 E(ELEC)=-20056.807 | | E(HARM)=0.000 E(CDIH)=8.136 E(NCS )=0.000 E(NOE )=25.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.970 E(kin)=25.951 temperature=1.816 | | Etotal =104.178 grad(E)=0.335 E(BOND)=22.056 E(ANGL)=21.835 | | E(DIHE)=6.180 E(IMPR)=8.530 E(VDW )=27.223 E(ELEC)=74.566 | | E(HARM)=0.000 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=2.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : 0.01892 -0.00777 0.01284 ang. mom. [amu A/ps] : -44985.01736 94720.59562 -29871.75367 kin. ener. [Kcal/mol] : 0.16711 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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)=-12868.093 E(kin)=1835.517 temperature=128.449 | | Etotal =-14703.611 grad(E)=19.915 E(BOND)=1073.166 E(ANGL)=739.855 | | E(DIHE)=2236.875 E(IMPR)=204.411 E(VDW )=1106.412 E(ELEC)=-20097.165 | | E(HARM)=0.000 E(CDIH)=9.972 E(NCS )=0.000 E(NOE )=22.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13287.910 E(kin)=1789.859 temperature=125.253 | | Etotal =-15077.768 grad(E)=18.491 E(BOND)=982.048 E(ANGL)=629.504 | | E(DIHE)=2241.190 E(IMPR)=170.970 E(VDW )=1174.666 E(ELEC)=-20307.102 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=24.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13162.527 E(kin)=1836.569 temperature=128.522 | | Etotal =-14999.096 grad(E)=18.434 E(BOND)=992.028 E(ANGL)=634.834 | | E(DIHE)=2242.186 E(IMPR)=173.483 E(VDW )=1102.373 E(ELEC)=-20175.302 | | E(HARM)=0.000 E(CDIH)=6.709 E(NCS )=0.000 E(NOE )=24.593 | | 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 50 steps ----------------------- | E(kin)+E(total)=124.777 E(kin)=39.631 temperature=2.773 | | Etotal =92.432 grad(E)=0.410 E(BOND)=21.878 E(ANGL)=26.422 | | E(DIHE)=2.583 E(IMPR)=12.755 E(VDW )=29.876 E(ELEC)=61.669 | | E(HARM)=0.000 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=3.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13392.476 E(kin)=1799.746 temperature=125.945 | | Etotal =-15192.222 grad(E)=18.014 E(BOND)=963.796 E(ANGL)=599.224 | | E(DIHE)=2239.508 E(IMPR)=158.304 E(VDW )=1323.833 E(ELEC)=-20511.944 | | E(HARM)=0.000 E(CDIH)=9.267 E(NCS )=0.000 E(NOE )=25.790 | | 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)=-13352.536 E(kin)=1798.955 temperature=125.890 | | Etotal =-15151.491 grad(E)=18.002 E(BOND)=979.918 E(ANGL)=607.163 | | E(DIHE)=2241.545 E(IMPR)=168.756 E(VDW )=1277.282 E(ELEC)=-20460.042 | | E(HARM)=0.000 E(CDIH)=6.969 E(NCS )=0.000 E(NOE )=26.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.681 E(kin)=15.291 temperature=1.070 | | Etotal =31.699 grad(E)=0.259 E(BOND)=13.784 E(ANGL)=12.142 | | E(DIHE)=2.219 E(IMPR)=8.482 E(VDW )=48.479 E(ELEC)=75.188 | | E(HARM)=0.000 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=3.220 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13257.531 E(kin)=1817.762 temperature=127.206 | | Etotal =-15075.294 grad(E)=18.218 E(BOND)=985.973 E(ANGL)=620.999 | | E(DIHE)=2241.865 E(IMPR)=171.120 E(VDW )=1189.828 E(ELEC)=-20317.672 | | E(HARM)=0.000 E(CDIH)=6.839 E(NCS )=0.000 E(NOE )=25.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.577 E(kin)=35.439 temperature=2.480 | | Etotal =102.861 grad(E)=0.405 E(BOND)=19.261 E(ANGL)=24.783 | | E(DIHE)=2.429 E(IMPR)=11.086 E(VDW )=96.279 E(ELEC)=158.105 | | E(HARM)=0.000 E(CDIH)=1.168 E(NCS )=0.000 E(NOE )=3.614 | | 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 624717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13436.045 E(kin)=1788.758 temperature=125.176 | | Etotal =-15224.804 grad(E)=17.721 E(BOND)=952.719 E(ANGL)=611.005 | | E(DIHE)=2240.542 E(IMPR)=151.542 E(VDW )=1251.740 E(ELEC)=-20471.338 | | E(HARM)=0.000 E(CDIH)=12.404 E(NCS )=0.000 E(NOE )=26.584 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13421.629 E(kin)=1791.073 temperature=125.338 | | Etotal =-15212.702 grad(E)=17.856 E(BOND)=975.612 E(ANGL)=603.383 | | E(DIHE)=2234.464 E(IMPR)=163.741 E(VDW )=1316.075 E(ELEC)=-20540.766 | | E(HARM)=0.000 E(CDIH)=8.372 E(NCS )=0.000 E(NOE )=26.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.431 E(kin)=9.777 temperature=0.684 | | Etotal =16.396 grad(E)=0.145 E(BOND)=11.776 E(ANGL)=14.618 | | E(DIHE)=3.953 E(IMPR)=4.419 E(VDW )=29.894 E(ELEC)=28.598 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=1.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13312.230 E(kin)=1808.866 temperature=126.584 | | Etotal =-15121.096 grad(E)=18.097 E(BOND)=982.520 E(ANGL)=615.127 | | E(DIHE)=2239.398 E(IMPR)=168.660 E(VDW )=1231.910 E(ELEC)=-20392.037 | | E(HARM)=0.000 E(CDIH)=7.350 E(NCS )=0.000 E(NOE )=25.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.684 E(kin)=32.053 temperature=2.243 | | Etotal =106.485 grad(E)=0.381 E(BOND)=17.816 E(ANGL)=23.445 | | E(DIHE)=4.617 E(IMPR)=10.027 E(VDW )=100.098 E(ELEC)=167.325 | | E(HARM)=0.000 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=3.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13418.987 E(kin)=1775.635 temperature=124.258 | | Etotal =-15194.622 grad(E)=17.857 E(BOND)=976.273 E(ANGL)=597.421 | | E(DIHE)=2255.547 E(IMPR)=172.937 E(VDW )=1266.316 E(ELEC)=-20494.847 | | E(HARM)=0.000 E(CDIH)=6.807 E(NCS )=0.000 E(NOE )=24.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13431.365 E(kin)=1783.704 temperature=124.823 | | Etotal =-15215.068 grad(E)=17.855 E(BOND)=975.341 E(ANGL)=604.967 | | E(DIHE)=2244.914 E(IMPR)=164.304 E(VDW )=1256.380 E(ELEC)=-20494.067 | | E(HARM)=0.000 E(CDIH)=8.406 E(NCS )=0.000 E(NOE )=24.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.118 E(kin)=10.352 temperature=0.724 | | Etotal =12.608 grad(E)=0.181 E(BOND)=12.932 E(ANGL)=12.360 | | E(DIHE)=4.702 E(IMPR)=6.513 E(VDW )=9.982 E(ELEC)=13.656 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=1.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13342.014 E(kin)=1802.575 temperature=126.143 | | Etotal =-15144.589 grad(E)=18.037 E(BOND)=980.725 E(ANGL)=612.587 | | E(DIHE)=2240.777 E(IMPR)=167.571 E(VDW )=1238.028 E(ELEC)=-20417.544 | | E(HARM)=0.000 E(CDIH)=7.614 E(NCS )=0.000 E(NOE )=25.654 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.982 E(kin)=30.267 temperature=2.118 | | Etotal =100.994 grad(E)=0.358 E(BOND)=17.015 E(ANGL)=21.675 | | E(DIHE)=5.217 E(IMPR)=9.464 E(VDW )=87.475 E(ELEC)=151.647 | | E(HARM)=0.000 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=2.920 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : -0.00460 -0.00693 -0.01063 ang. mom. [amu A/ps] : -55.78389 18410.99055 -16138.20443 kin. ener. [Kcal/mol] : 0.05214 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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)=-13733.257 E(kin)=1439.738 temperature=100.752 | | Etotal =-15172.995 grad(E)=17.992 E(BOND)=976.273 E(ANGL)=619.048 | | E(DIHE)=2255.547 E(IMPR)=172.937 E(VDW )=1266.316 E(ELEC)=-20494.847 | | E(HARM)=0.000 E(CDIH)=6.807 E(NCS )=0.000 E(NOE )=24.923 | | 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 628123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14140.656 E(kin)=1445.974 temperature=101.189 | | Etotal =-15586.630 grad(E)=16.297 E(BOND)=903.980 E(ANGL)=530.745 | | E(DIHE)=2238.189 E(IMPR)=146.355 E(VDW )=1302.918 E(ELEC)=-20741.634 | | E(HARM)=0.000 E(CDIH)=7.363 E(NCS )=0.000 E(NOE )=25.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13988.173 E(kin)=1478.382 temperature=103.457 | | Etotal =-15466.555 grad(E)=16.764 E(BOND)=916.969 E(ANGL)=546.274 | | E(DIHE)=2244.431 E(IMPR)=154.010 E(VDW )=1259.696 E(ELEC)=-20620.200 | | E(HARM)=0.000 E(CDIH)=7.900 E(NCS )=0.000 E(NOE )=24.364 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.141 E(kin)=26.697 temperature=1.868 | | Etotal =100.222 grad(E)=0.366 E(BOND)=18.802 E(ANGL)=19.372 | | E(DIHE)=6.611 E(IMPR)=9.780 E(VDW )=29.599 E(ELEC)=79.971 | | E(HARM)=0.000 E(CDIH)=1.217 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 | ------------------------------------------------------------------------------- NBONDS: found 628390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14209.117 E(kin)=1445.089 temperature=101.127 | | Etotal =-15654.206 grad(E)=16.105 E(BOND)=903.104 E(ANGL)=506.214 | | E(DIHE)=2235.425 E(IMPR)=147.650 E(VDW )=1381.975 E(ELEC)=-20859.306 | | E(HARM)=0.000 E(CDIH)=6.624 E(NCS )=0.000 E(NOE )=24.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14170.635 E(kin)=1437.407 temperature=100.589 | | Etotal =-15608.042 grad(E)=16.258 E(BOND)=902.740 E(ANGL)=520.634 | | E(DIHE)=2234.312 E(IMPR)=150.277 E(VDW )=1356.341 E(ELEC)=-20804.365 | | E(HARM)=0.000 E(CDIH)=6.790 E(NCS )=0.000 E(NOE )=25.230 | | 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)=20.101 E(kin)=8.789 temperature=0.615 | | Etotal =23.865 grad(E)=0.141 E(BOND)=9.717 E(ANGL)=9.189 | | E(DIHE)=4.039 E(IMPR)=3.158 E(VDW )=29.760 E(ELEC)=45.809 | | E(HARM)=0.000 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=1.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14079.404 E(kin)=1457.895 temperature=102.023 | | Etotal =-15537.298 grad(E)=16.511 E(BOND)=909.854 E(ANGL)=533.454 | | E(DIHE)=2239.372 E(IMPR)=152.144 E(VDW )=1308.019 E(ELEC)=-20712.282 | | E(HARM)=0.000 E(CDIH)=7.345 E(NCS )=0.000 E(NOE )=24.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.429 E(kin)=28.544 temperature=1.997 | | Etotal =101.546 grad(E)=0.375 E(BOND)=16.571 E(ANGL)=19.855 | | E(DIHE)=7.457 E(IMPR)=7.503 E(VDW )=56.709 E(ELEC)=112.810 | | E(HARM)=0.000 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=1.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14204.078 E(kin)=1438.599 temperature=100.673 | | Etotal =-15642.678 grad(E)=16.158 E(BOND)=903.632 E(ANGL)=512.621 | | E(DIHE)=2235.080 E(IMPR)=150.848 E(VDW )=1315.965 E(ELEC)=-20789.868 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=24.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14216.092 E(kin)=1428.265 temperature=99.949 | | Etotal =-15644.357 grad(E)=16.155 E(BOND)=900.156 E(ANGL)=514.329 | | E(DIHE)=2238.285 E(IMPR)=149.723 E(VDW )=1336.822 E(ELEC)=-20814.260 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=25.388 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.117 E(kin)=10.935 temperature=0.765 | | Etotal =13.590 grad(E)=0.172 E(BOND)=11.264 E(ANGL)=8.411 | | E(DIHE)=2.132 E(IMPR)=4.355 E(VDW )=16.427 E(ELEC)=28.950 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=2.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14124.966 E(kin)=1448.018 temperature=101.332 | | Etotal =-15572.984 grad(E)=16.392 E(BOND)=906.622 E(ANGL)=527.079 | | E(DIHE)=2239.009 E(IMPR)=151.337 E(VDW )=1317.620 E(ELEC)=-20746.275 | | E(HARM)=0.000 E(CDIH)=6.630 E(NCS )=0.000 E(NOE )=24.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.779 E(kin)=27.895 temperature=1.952 | | Etotal =97.380 grad(E)=0.363 E(BOND)=15.692 E(ANGL)=19.175 | | E(DIHE)=6.233 E(IMPR)=6.720 E(VDW )=49.176 E(ELEC)=105.235 | | E(HARM)=0.000 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=1.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14230.218 E(kin)=1432.074 temperature=100.216 | | Etotal =-15662.293 grad(E)=16.271 E(BOND)=920.244 E(ANGL)=536.344 | | E(DIHE)=2237.220 E(IMPR)=156.217 E(VDW )=1266.933 E(ELEC)=-20808.544 | | E(HARM)=0.000 E(CDIH)=6.494 E(NCS )=0.000 E(NOE )=22.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14213.729 E(kin)=1432.293 temperature=100.231 | | Etotal =-15646.022 grad(E)=16.150 E(BOND)=897.898 E(ANGL)=522.103 | | E(DIHE)=2236.611 E(IMPR)=150.507 E(VDW )=1253.169 E(ELEC)=-20737.443 | | E(HARM)=0.000 E(CDIH)=6.618 E(NCS )=0.000 E(NOE )=24.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.857 E(kin)=10.311 temperature=0.722 | | Etotal =14.885 grad(E)=0.126 E(BOND)=14.400 E(ANGL)=8.995 | | E(DIHE)=2.120 E(IMPR)=9.149 E(VDW )=18.116 E(ELEC)=32.012 | | E(HARM)=0.000 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=1.642 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14147.157 E(kin)=1444.087 temperature=101.057 | | Etotal =-15591.244 grad(E)=16.332 E(BOND)=904.441 E(ANGL)=525.835 | | E(DIHE)=2238.410 E(IMPR)=151.129 E(VDW )=1301.507 E(ELEC)=-20744.067 | | E(HARM)=0.000 E(CDIH)=6.627 E(NCS )=0.000 E(NOE )=24.874 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.357 E(kin)=25.623 temperature=1.793 | | Etotal =90.376 grad(E)=0.337 E(BOND)=15.837 E(ANGL)=17.339 | | E(DIHE)=5.598 E(IMPR)=7.411 E(VDW )=51.716 E(ELEC)=92.610 | | E(HARM)=0.000 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=1.743 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : -0.00297 -0.01153 -0.00511 ang. mom. [amu A/ps] : -47306.88491 29315.43411 38154.63248 kin. ener. [Kcal/mol] : 0.04806 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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)=-14606.454 E(kin)=1055.838 temperature=73.887 | | Etotal =-15662.293 grad(E)=16.271 E(BOND)=920.244 E(ANGL)=536.344 | | E(DIHE)=2237.220 E(IMPR)=156.217 E(VDW )=1266.933 E(ELEC)=-20808.544 | | E(HARM)=0.000 E(CDIH)=6.494 E(NCS )=0.000 E(NOE )=22.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14950.355 E(kin)=1087.699 temperature=76.117 | | Etotal =-16038.054 grad(E)=14.110 E(BOND)=841.286 E(ANGL)=448.217 | | E(DIHE)=2239.355 E(IMPR)=132.165 E(VDW )=1331.952 E(ELEC)=-21060.368 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=23.472 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14824.410 E(kin)=1113.776 temperature=77.942 | | Etotal =-15938.186 grad(E)=14.551 E(BOND)=833.072 E(ANGL)=461.736 | | E(DIHE)=2239.576 E(IMPR)=138.844 E(VDW )=1265.278 E(ELEC)=-20906.403 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=23.389 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.409 E(kin)=26.469 temperature=1.852 | | Etotal =89.852 grad(E)=0.452 E(BOND)=21.658 E(ANGL)=19.710 | | E(DIHE)=2.447 E(IMPR)=7.711 E(VDW )=29.711 E(ELEC)=81.898 | | E(HARM)=0.000 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=1.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15005.933 E(kin)=1078.888 temperature=75.500 | | Etotal =-16084.822 grad(E)=13.860 E(BOND)=842.055 E(ANGL)=426.230 | | E(DIHE)=2237.784 E(IMPR)=135.120 E(VDW )=1449.227 E(ELEC)=-21205.746 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=25.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14983.779 E(kin)=1078.091 temperature=75.444 | | Etotal =-16061.870 grad(E)=14.056 E(BOND)=822.738 E(ANGL)=446.808 | | E(DIHE)=2239.753 E(IMPR)=130.804 E(VDW )=1399.764 E(ELEC)=-21129.418 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=22.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.626 E(kin)=10.457 temperature=0.732 | | Etotal =15.990 grad(E)=0.191 E(BOND)=15.848 E(ANGL)=9.508 | | E(DIHE)=2.262 E(IMPR)=3.532 E(VDW )=31.585 E(ELEC)=45.503 | | E(HARM)=0.000 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=1.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14904.095 E(kin)=1095.933 temperature=76.693 | | Etotal =-16000.028 grad(E)=14.303 E(BOND)=827.905 E(ANGL)=454.272 | | E(DIHE)=2239.664 E(IMPR)=134.824 E(VDW )=1332.521 E(ELEC)=-21017.911 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=22.891 | | 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 100 steps ----------------------- | E(kin)+E(total)=110.567 E(kin)=26.894 temperature=1.882 | | Etotal =89.381 grad(E)=0.426 E(BOND)=19.668 E(ANGL)=17.180 | | E(DIHE)=2.358 E(IMPR)=7.220 E(VDW )=73.904 E(ELEC)=129.703 | | E(HARM)=0.000 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=1.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14988.896 E(kin)=1083.728 temperature=75.839 | | Etotal =-16072.624 grad(E)=14.002 E(BOND)=827.120 E(ANGL)=447.232 | | E(DIHE)=2239.113 E(IMPR)=129.015 E(VDW )=1395.113 E(ELEC)=-21138.514 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=23.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14998.631 E(kin)=1070.025 temperature=74.880 | | Etotal =-16068.655 grad(E)=13.998 E(BOND)=821.731 E(ANGL)=444.649 | | E(DIHE)=2236.648 E(IMPR)=131.988 E(VDW )=1413.473 E(ELEC)=-21146.847 | | E(HARM)=0.000 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=23.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.848 E(kin)=9.025 temperature=0.632 | | Etotal =14.377 grad(E)=0.135 E(BOND)=11.207 E(ANGL)=7.994 | | E(DIHE)=3.088 E(IMPR)=3.806 E(VDW )=22.770 E(ELEC)=34.906 | | E(HARM)=0.000 E(CDIH)=0.961 E(NCS )=0.000 E(NOE )=1.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14935.607 E(kin)=1087.297 temperature=76.089 | | Etotal =-16022.904 grad(E)=14.201 E(BOND)=825.847 E(ANGL)=451.064 | | E(DIHE)=2238.659 E(IMPR)=133.879 E(VDW )=1359.505 E(ELEC)=-21060.889 | | E(HARM)=0.000 E(CDIH)=5.790 E(NCS )=0.000 E(NOE )=23.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=100.910 E(kin)=25.662 temperature=1.796 | | Etotal =80.259 grad(E)=0.384 E(BOND)=17.556 E(ANGL)=15.448 | | E(DIHE)=2.984 E(IMPR)=6.432 E(VDW )=72.597 E(ELEC)=123.757 | | E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=1.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14977.913 E(kin)=1068.752 temperature=74.791 | | Etotal =-16046.665 grad(E)=14.187 E(BOND)=833.455 E(ANGL)=460.253 | | E(DIHE)=2245.376 E(IMPR)=132.713 E(VDW )=1383.775 E(ELEC)=-21128.314 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14979.758 E(kin)=1070.209 temperature=74.893 | | Etotal =-16049.967 grad(E)=14.053 E(BOND)=821.482 E(ANGL)=448.055 | | E(DIHE)=2243.045 E(IMPR)=133.563 E(VDW )=1387.108 E(ELEC)=-21111.089 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=21.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.073 E(kin)=6.985 temperature=0.489 | | Etotal =7.046 grad(E)=0.105 E(BOND)=12.385 E(ANGL)=6.337 | | E(DIHE)=2.234 E(IMPR)=3.326 E(VDW )=12.237 E(ELEC)=18.564 | | E(HARM)=0.000 E(CDIH)=0.857 E(NCS )=0.000 E(NOE )=1.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14946.645 E(kin)=1083.025 temperature=75.790 | | Etotal =-16029.670 grad(E)=14.164 E(BOND)=824.756 E(ANGL)=450.312 | | E(DIHE)=2239.755 E(IMPR)=133.800 E(VDW )=1366.405 E(ELEC)=-21073.439 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=22.903 | | 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)=89.493 E(kin)=23.682 temperature=1.657 | | Etotal =70.575 grad(E)=0.343 E(BOND)=16.525 E(ANGL)=13.810 | | E(DIHE)=3.396 E(IMPR)=5.815 E(VDW )=64.289 E(ELEC)=109.752 | | E(HARM)=0.000 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=1.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : -0.00135 -0.00759 0.01232 ang. mom. [amu A/ps] : 69104.49641 -7634.21493 30306.39592 kin. ener. [Kcal/mol] : 0.06050 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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)=-15340.334 E(kin)=706.331 temperature=49.429 | | Etotal =-16046.665 grad(E)=14.187 E(BOND)=833.455 E(ANGL)=460.253 | | E(DIHE)=2245.376 E(IMPR)=132.713 E(VDW )=1383.775 E(ELEC)=-21128.314 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15725.307 E(kin)=724.119 temperature=50.674 | | Etotal =-16449.426 grad(E)=11.697 E(BOND)=736.391 E(ANGL)=370.403 | | E(DIHE)=2235.930 E(IMPR)=115.582 E(VDW )=1419.327 E(ELEC)=-21356.282 | | E(HARM)=0.000 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=23.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15583.243 E(kin)=761.386 temperature=53.281 | | Etotal =-16344.629 grad(E)=12.157 E(BOND)=747.002 E(ANGL)=386.378 | | E(DIHE)=2241.255 E(IMPR)=114.480 E(VDW )=1385.555 E(ELEC)=-21246.195 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=21.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.704 E(kin)=27.631 temperature=1.934 | | Etotal =102.135 grad(E)=0.559 E(BOND)=19.597 E(ANGL)=18.444 | | E(DIHE)=4.508 E(IMPR)=5.665 E(VDW )=25.102 E(ELEC)=82.930 | | E(HARM)=0.000 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=1.810 | | 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 636830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15768.308 E(kin)=722.527 temperature=50.562 | | Etotal =-16490.834 grad(E)=11.334 E(BOND)=749.599 E(ANGL)=354.898 | | E(DIHE)=2229.283 E(IMPR)=113.735 E(VDW )=1448.482 E(ELEC)=-21415.761 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=24.188 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15748.361 E(kin)=719.514 temperature=50.351 | | Etotal =-16467.875 grad(E)=11.529 E(BOND)=732.057 E(ANGL)=368.617 | | E(DIHE)=2229.745 E(IMPR)=113.472 E(VDW )=1434.536 E(ELEC)=-21374.733 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=23.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.969 E(kin)=9.817 temperature=0.687 | | Etotal =16.124 grad(E)=0.238 E(BOND)=15.433 E(ANGL)=8.222 | | E(DIHE)=3.136 E(IMPR)=3.671 E(VDW )=18.068 E(ELEC)=27.953 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=1.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15665.802 E(kin)=740.450 temperature=51.816 | | Etotal =-16406.252 grad(E)=11.843 E(BOND)=739.529 E(ANGL)=377.498 | | E(DIHE)=2235.500 E(IMPR)=113.976 E(VDW )=1410.046 E(ELEC)=-21310.464 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=22.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.608 E(kin)=29.466 temperature=2.062 | | Etotal =95.620 grad(E)=0.532 E(BOND)=19.156 E(ANGL)=16.815 | | E(DIHE)=6.943 E(IMPR)=4.800 E(VDW )=32.834 E(ELEC)=89.218 | | E(HARM)=0.000 E(CDIH)=0.744 E(NCS )=0.000 E(NOE )=1.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15764.824 E(kin)=722.147 temperature=50.536 | | Etotal =-16486.971 grad(E)=11.305 E(BOND)=745.062 E(ANGL)=351.068 | | E(DIHE)=2230.230 E(IMPR)=118.396 E(VDW )=1418.865 E(ELEC)=-21376.728 | | E(HARM)=0.000 E(CDIH)=5.754 E(NCS )=0.000 E(NOE )=20.381 | | 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)=-15770.897 E(kin)=714.051 temperature=49.969 | | Etotal =-16484.948 grad(E)=11.445 E(BOND)=730.135 E(ANGL)=365.905 | | E(DIHE)=2229.529 E(IMPR)=112.035 E(VDW )=1446.834 E(ELEC)=-21396.151 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=21.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.695 E(kin)=8.213 temperature=0.575 | | Etotal =9.844 grad(E)=0.172 E(BOND)=13.179 E(ANGL)=6.790 | | E(DIHE)=1.505 E(IMPR)=3.183 E(VDW )=10.168 E(ELEC)=15.929 | | E(HARM)=0.000 E(CDIH)=0.788 E(NCS )=0.000 E(NOE )=1.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15700.834 E(kin)=731.650 temperature=51.201 | | Etotal =-16432.484 grad(E)=11.710 E(BOND)=736.398 E(ANGL)=373.634 | | E(DIHE)=2233.510 E(IMPR)=113.329 E(VDW )=1422.308 E(ELEC)=-21339.026 | | E(HARM)=0.000 E(CDIH)=5.281 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 150 steps ----------------------- | E(kin)+E(total)=109.556 E(kin)=27.499 temperature=1.924 | | Etotal =86.626 grad(E)=0.484 E(BOND)=17.948 E(ANGL)=15.288 | | E(DIHE)=6.388 E(IMPR)=4.424 E(VDW )=32.464 E(ELEC)=83.802 | | E(HARM)=0.000 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=1.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15750.007 E(kin)=712.317 temperature=49.848 | | Etotal =-16462.324 grad(E)=11.668 E(BOND)=752.903 E(ANGL)=375.557 | | E(DIHE)=2234.099 E(IMPR)=105.923 E(VDW )=1369.763 E(ELEC)=-21330.051 | | E(HARM)=0.000 E(CDIH)=6.344 E(NCS )=0.000 E(NOE )=23.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15760.977 E(kin)=712.705 temperature=49.875 | | Etotal =-16473.681 grad(E)=11.493 E(BOND)=726.874 E(ANGL)=363.358 | | E(DIHE)=2233.982 E(IMPR)=113.358 E(VDW )=1369.239 E(ELEC)=-21307.503 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=21.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.161 E(kin)=5.054 temperature=0.354 | | Etotal =7.390 grad(E)=0.135 E(BOND)=14.034 E(ANGL)=6.191 | | E(DIHE)=2.182 E(IMPR)=3.817 E(VDW )=20.091 E(ELEC)=26.467 | | E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=1.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15715.870 E(kin)=726.914 temperature=50.869 | | Etotal =-16442.783 grad(E)=11.656 E(BOND)=734.017 E(ANGL)=371.065 | | E(DIHE)=2233.628 E(IMPR)=113.336 E(VDW )=1409.041 E(ELEC)=-21331.145 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=21.909 | | 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 200 steps ----------------------- | E(kin)+E(total)=98.410 E(kin)=25.315 temperature=1.772 | | Etotal =77.200 grad(E)=0.435 E(BOND)=17.546 E(ANGL)=14.307 | | E(DIHE)=5.643 E(IMPR)=4.280 E(VDW )=37.675 E(ELEC)=75.023 | | E(HARM)=0.000 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=1.843 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 velocity [A/ps] : -0.00514 0.00338 -0.01106 ang. mom. [amu A/ps] : 13189.59318 45339.47849 -4258.35988 kin. ener. [Kcal/mol] : 0.04585 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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)=-16105.233 E(kin)=357.091 temperature=24.989 | | Etotal =-16462.324 grad(E)=11.668 E(BOND)=752.903 E(ANGL)=375.557 | | E(DIHE)=2234.099 E(IMPR)=105.923 E(VDW )=1369.763 E(ELEC)=-21330.051 | | E(HARM)=0.000 E(CDIH)=6.344 E(NCS )=0.000 E(NOE )=23.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16479.379 E(kin)=371.747 temperature=26.015 | | Etotal =-16851.126 grad(E)=8.274 E(BOND)=662.750 E(ANGL)=288.068 | | E(DIHE)=2226.682 E(IMPR)=94.121 E(VDW )=1450.846 E(ELEC)=-21599.230 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=20.720 | | 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)=-16348.098 E(kin)=402.839 temperature=28.190 | | Etotal =-16750.937 grad(E)=8.851 E(BOND)=653.611 E(ANGL)=302.402 | | E(DIHE)=2228.392 E(IMPR)=97.642 E(VDW )=1384.106 E(ELEC)=-21443.599 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=21.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.872 E(kin)=27.617 temperature=1.933 | | Etotal =90.665 grad(E)=0.728 E(BOND)=19.668 E(ANGL)=17.296 | | E(DIHE)=2.742 E(IMPR)=3.832 E(VDW )=30.344 E(ELEC)=84.549 | | E(HARM)=0.000 E(CDIH)=0.466 E(NCS )=0.000 E(NOE )=1.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16529.735 E(kin)=365.254 temperature=25.560 | | Etotal =-16894.989 grad(E)=7.700 E(BOND)=659.037 E(ANGL)=274.831 | | E(DIHE)=2226.098 E(IMPR)=91.279 E(VDW )=1502.901 E(ELEC)=-21676.528 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=22.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16508.470 E(kin)=363.032 temperature=25.405 | | Etotal =-16871.502 grad(E)=8.013 E(BOND)=640.867 E(ANGL)=285.432 | | E(DIHE)=2226.472 E(IMPR)=91.415 E(VDW )=1484.886 E(ELEC)=-21626.733 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=21.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.222 E(kin)=7.229 temperature=0.506 | | Etotal =13.267 grad(E)=0.269 E(BOND)=13.900 E(ANGL)=5.938 | | E(DIHE)=1.557 E(IMPR)=2.089 E(VDW )=10.136 E(ELEC)=23.760 | | E(HARM)=0.000 E(CDIH)=0.560 E(NCS )=0.000 E(NOE )=1.316 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16428.284 E(kin)=382.936 temperature=26.798 | | Etotal =-16811.219 grad(E)=8.432 E(BOND)=647.239 E(ANGL)=293.917 | | E(DIHE)=2227.432 E(IMPR)=94.529 E(VDW )=1434.496 E(ELEC)=-21535.166 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=21.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.466 E(kin)=28.348 temperature=1.984 | | Etotal =88.499 grad(E)=0.690 E(BOND)=18.183 E(ANGL)=15.466 | | E(DIHE)=2.427 E(IMPR)=4.384 E(VDW )=55.235 E(ELEC)=110.640 | | E(HARM)=0.000 E(CDIH)=0.529 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 639514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16532.648 E(kin)=364.815 temperature=25.530 | | Etotal =-16897.463 grad(E)=7.701 E(BOND)=647.870 E(ANGL)=272.548 | | E(DIHE)=2231.761 E(IMPR)=90.790 E(VDW )=1458.930 E(ELEC)=-21626.842 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=22.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16531.955 E(kin)=357.656 temperature=25.029 | | Etotal =-16889.611 grad(E)=7.890 E(BOND)=640.965 E(ANGL)=280.770 | | E(DIHE)=2228.710 E(IMPR)=90.148 E(VDW )=1485.645 E(ELEC)=-21642.728 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=21.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.340 E(kin)=5.017 temperature=0.351 | | Etotal =5.361 grad(E)=0.161 E(BOND)=14.472 E(ANGL)=3.779 | | E(DIHE)=1.829 E(IMPR)=2.057 E(VDW )=19.605 E(ELEC)=24.104 | | E(HARM)=0.000 E(CDIH)=0.531 E(NCS )=0.000 E(NOE )=0.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16462.841 E(kin)=374.509 temperature=26.208 | | Etotal =-16837.350 grad(E)=8.251 E(BOND)=645.148 E(ANGL)=289.534 | | E(DIHE)=2227.858 E(IMPR)=93.069 E(VDW )=1451.546 E(ELEC)=-21571.020 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=21.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.753 E(kin)=26.195 temperature=1.833 | | Etotal =81.219 grad(E)=0.625 E(BOND)=17.291 E(ANGL)=14.235 | | E(DIHE)=2.325 E(IMPR)=4.300 E(VDW )=52.378 E(ELEC)=104.525 | | E(HARM)=0.000 E(CDIH)=0.541 E(NCS )=0.000 E(NOE )=1.158 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16505.818 E(kin)=352.642 temperature=24.678 | | Etotal =-16858.460 grad(E)=8.110 E(BOND)=657.848 E(ANGL)=287.089 | | E(DIHE)=2233.772 E(IMPR)=94.178 E(VDW )=1422.208 E(ELEC)=-21578.568 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=20.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16520.776 E(kin)=353.797 temperature=24.759 | | Etotal =-16874.572 grad(E)=7.957 E(BOND)=637.209 E(ANGL)=283.342 | | E(DIHE)=2232.349 E(IMPR)=90.055 E(VDW )=1446.974 E(ELEC)=-21589.871 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=20.676 | | 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)=8.346 E(kin)=2.865 temperature=0.200 | | Etotal =9.151 grad(E)=0.089 E(BOND)=13.636 E(ANGL)=3.352 | | E(DIHE)=2.383 E(IMPR)=2.824 E(VDW )=13.023 E(ELEC)=24.395 | | E(HARM)=0.000 E(CDIH)=0.450 E(NCS )=0.000 E(NOE )=0.801 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16477.325 E(kin)=369.331 temperature=25.846 | | Etotal =-16846.656 grad(E)=8.178 E(BOND)=643.163 E(ANGL)=287.986 | | E(DIHE)=2228.981 E(IMPR)=92.315 E(VDW )=1450.403 E(ELEC)=-21575.733 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=21.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.216 E(kin)=24.436 temperature=1.710 | | Etotal =72.306 grad(E)=0.558 E(BOND)=16.809 E(ANGL)=12.727 | | E(DIHE)=3.043 E(IMPR)=4.191 E(VDW )=45.868 E(ELEC)=91.703 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=1.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.83129 4.77019 4.31857 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= 14382 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16858.460 grad(E)=8.110 E(BOND)=657.848 E(ANGL)=287.089 | | E(DIHE)=2233.772 E(IMPR)=94.178 E(VDW )=1422.208 E(ELEC)=-21578.568 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=20.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16866.410 grad(E)=7.793 E(BOND)=654.160 E(ANGL)=283.918 | | E(DIHE)=2233.744 E(IMPR)=93.092 E(VDW )=1422.100 E(ELEC)=-21578.408 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=20.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16923.587 grad(E)=5.314 E(BOND)=625.878 E(ANGL)=261.423 | | E(DIHE)=2233.527 E(IMPR)=86.557 E(VDW )=1421.214 E(ELEC)=-21576.974 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=20.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16961.403 grad(E)=5.119 E(BOND)=597.997 E(ANGL)=248.151 | | E(DIHE)=2233.328 E(IMPR)=88.881 E(VDW )=1420.071 E(ELEC)=-21574.543 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16972.379 grad(E)=7.685 E(BOND)=576.020 E(ANGL)=246.775 | | E(DIHE)=2232.891 E(IMPR)=99.512 E(VDW )=1418.762 E(ELEC)=-21570.813 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=20.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16985.070 grad(E)=3.876 E(BOND)=582.841 E(ANGL)=246.210 | | E(DIHE)=2233.046 E(IMPR)=81.406 E(VDW )=1419.261 E(ELEC)=-21572.390 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=20.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17006.367 grad(E)=2.552 E(BOND)=570.018 E(ANGL)=240.776 | | E(DIHE)=2233.048 E(IMPR)=77.608 E(VDW )=1418.459 E(ELEC)=-21570.637 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=20.314 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17016.589 grad(E)=2.978 E(BOND)=561.391 E(ANGL)=236.892 | | E(DIHE)=2233.117 E(IMPR)=78.536 E(VDW )=1417.582 E(ELEC)=-21568.320 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=20.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17019.877 grad(E)=5.361 E(BOND)=554.462 E(ANGL)=233.833 | | E(DIHE)=2232.925 E(IMPR)=86.243 E(VDW )=1415.756 E(ELEC)=-21567.168 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=20.097 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17026.790 grad(E)=2.617 E(BOND)=556.428 E(ANGL)=234.403 | | E(DIHE)=2232.986 E(IMPR)=76.428 E(VDW )=1416.534 E(ELEC)=-21567.687 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=20.155 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17037.083 grad(E)=2.070 E(BOND)=551.856 E(ANGL)=232.302 | | E(DIHE)=2232.611 E(IMPR)=75.240 E(VDW )=1415.259 E(ELEC)=-21568.432 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=20.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17038.153 grad(E)=2.752 E(BOND)=550.599 E(ANGL)=231.844 | | E(DIHE)=2232.463 E(IMPR)=76.876 E(VDW )=1414.729 E(ELEC)=-21568.761 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=20.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17050.962 grad(E)=2.486 E(BOND)=547.319 E(ANGL)=229.318 | | E(DIHE)=2232.033 E(IMPR)=75.721 E(VDW )=1412.789 E(ELEC)=-21572.124 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=19.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17051.172 grad(E)=2.820 E(BOND)=547.227 E(ANGL)=229.184 | | E(DIHE)=2231.977 E(IMPR)=76.544 E(VDW )=1412.535 E(ELEC)=-21572.610 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=19.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17062.402 grad(E)=2.572 E(BOND)=547.462 E(ANGL)=227.172 | | E(DIHE)=2231.786 E(IMPR)=75.919 E(VDW )=1410.549 E(ELEC)=-21578.957 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=19.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17062.619 grad(E)=2.235 E(BOND)=547.109 E(ANGL)=227.190 | | E(DIHE)=2231.802 E(IMPR)=75.021 E(VDW )=1410.759 E(ELEC)=-21578.193 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=19.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17073.402 grad(E)=1.678 E(BOND)=547.578 E(ANGL)=224.580 | | E(DIHE)=2231.585 E(IMPR)=73.452 E(VDW )=1409.573 E(ELEC)=-21583.781 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=19.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17076.981 grad(E)=2.499 E(BOND)=550.326 E(ANGL)=223.282 | | E(DIHE)=2231.426 E(IMPR)=75.087 E(VDW )=1408.619 E(ELEC)=-21589.325 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17092.470 grad(E)=2.365 E(BOND)=554.071 E(ANGL)=220.490 | | E(DIHE)=2231.195 E(IMPR)=74.573 E(VDW )=1407.068 E(ELEC)=-21603.569 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=19.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17092.567 grad(E)=2.558 E(BOND)=554.706 E(ANGL)=220.511 | | E(DIHE)=2231.181 E(IMPR)=75.109 E(VDW )=1406.985 E(ELEC)=-21604.780 | | E(HARM)=0.000 E(CDIH)=4.060 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17096.024 grad(E)=4.993 E(BOND)=560.684 E(ANGL)=220.355 | | E(DIHE)=2231.398 E(IMPR)=83.174 E(VDW )=1406.033 E(ELEC)=-21621.446 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=19.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17101.333 grad(E)=2.576 E(BOND)=556.747 E(ANGL)=219.768 | | E(DIHE)=2231.276 E(IMPR)=75.030 E(VDW )=1406.276 E(ELEC)=-21614.166 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=19.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17110.272 grad(E)=1.822 E(BOND)=559.599 E(ANGL)=218.779 | | E(DIHE)=2231.328 E(IMPR)=73.749 E(VDW )=1405.879 E(ELEC)=-21623.276 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=19.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17110.275 grad(E)=1.857 E(BOND)=559.706 E(ANGL)=218.782 | | E(DIHE)=2231.330 E(IMPR)=73.817 E(VDW )=1405.877 E(ELEC)=-21623.456 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=19.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17115.307 grad(E)=1.696 E(BOND)=560.056 E(ANGL)=217.876 | | E(DIHE)=2231.055 E(IMPR)=73.356 E(VDW )=1405.856 E(ELEC)=-21627.184 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=19.740 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17115.342 grad(E)=1.843 E(BOND)=560.168 E(ANGL)=217.847 | | E(DIHE)=2231.032 E(IMPR)=73.591 E(VDW )=1405.862 E(ELEC)=-21627.522 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=19.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17120.914 grad(E)=1.691 E(BOND)=559.309 E(ANGL)=217.086 | | E(DIHE)=2230.770 E(IMPR)=72.880 E(VDW )=1405.932 E(ELEC)=-21630.636 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=19.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17120.993 grad(E)=1.900 E(BOND)=559.330 E(ANGL)=217.076 | | E(DIHE)=2230.738 E(IMPR)=73.201 E(VDW )=1405.957 E(ELEC)=-21631.049 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=19.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17128.061 grad(E)=1.649 E(BOND)=557.097 E(ANGL)=216.354 | | E(DIHE)=2230.680 E(IMPR)=72.411 E(VDW )=1406.204 E(ELEC)=-21634.592 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=19.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17128.537 grad(E)=2.107 E(BOND)=556.756 E(ANGL)=216.436 | | E(DIHE)=2230.675 E(IMPR)=73.210 E(VDW )=1406.350 E(ELEC)=-21635.776 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=19.782 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17134.449 grad(E)=2.228 E(BOND)=554.461 E(ANGL)=216.816 | | E(DIHE)=2230.450 E(IMPR)=73.675 E(VDW )=1407.312 E(ELEC)=-21640.919 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=19.815 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17134.740 grad(E)=1.794 E(BOND)=554.610 E(ANGL)=216.574 | | E(DIHE)=2230.485 E(IMPR)=72.736 E(VDW )=1407.102 E(ELEC)=-21640.007 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=19.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17140.248 grad(E)=1.129 E(BOND)=552.984 E(ANGL)=216.000 | | E(DIHE)=2230.054 E(IMPR)=72.188 E(VDW )=1408.034 E(ELEC)=-21643.132 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=19.809 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17140.547 grad(E)=1.361 E(BOND)=552.909 E(ANGL)=216.039 | | E(DIHE)=2229.936 E(IMPR)=72.674 E(VDW )=1408.345 E(ELEC)=-21644.045 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=19.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17144.580 grad(E)=1.350 E(BOND)=551.510 E(ANGL)=215.086 | | E(DIHE)=2230.063 E(IMPR)=72.529 E(VDW )=1409.237 E(ELEC)=-21646.551 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=19.763 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17144.758 grad(E)=1.662 E(BOND)=551.358 E(ANGL)=214.977 | | E(DIHE)=2230.101 E(IMPR)=72.976 E(VDW )=1409.487 E(ELEC)=-21647.196 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=19.752 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17147.766 grad(E)=2.126 E(BOND)=550.736 E(ANGL)=214.404 | | E(DIHE)=2230.244 E(IMPR)=73.826 E(VDW )=1410.958 E(ELEC)=-21651.425 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=19.653 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17148.033 grad(E)=1.614 E(BOND)=550.740 E(ANGL)=214.439 | | E(DIHE)=2230.208 E(IMPR)=72.956 E(VDW )=1410.613 E(ELEC)=-21650.488 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=19.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17152.691 grad(E)=1.102 E(BOND)=550.370 E(ANGL)=214.102 | | E(DIHE)=2230.050 E(IMPR)=72.199 E(VDW )=1411.890 E(ELEC)=-21654.717 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=19.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-17154.236 grad(E)=1.502 E(BOND)=550.986 E(ANGL)=214.431 | | E(DIHE)=2229.917 E(IMPR)=72.705 E(VDW )=1413.281 E(ELEC)=-21658.910 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=19.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17157.098 grad(E)=2.567 E(BOND)=552.820 E(ANGL)=214.910 | | E(DIHE)=2229.424 E(IMPR)=75.051 E(VDW )=1415.970 E(ELEC)=-21668.438 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=19.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17157.893 grad(E)=1.686 E(BOND)=551.948 E(ANGL)=214.579 | | E(DIHE)=2229.571 E(IMPR)=73.135 E(VDW )=1415.075 E(ELEC)=-21665.416 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=19.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17162.203 grad(E)=1.164 E(BOND)=553.463 E(ANGL)=214.673 | | E(DIHE)=2229.272 E(IMPR)=72.690 E(VDW )=1417.046 E(ELEC)=-21672.462 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=19.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17162.345 grad(E)=1.366 E(BOND)=554.013 E(ANGL)=214.822 | | E(DIHE)=2229.212 E(IMPR)=72.997 E(VDW )=1417.499 E(ELEC)=-21673.990 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=19.292 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17165.984 grad(E)=1.194 E(BOND)=554.507 E(ANGL)=214.108 | | E(DIHE)=2229.081 E(IMPR)=73.079 E(VDW )=1419.117 E(ELEC)=-21678.946 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=19.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17166.201 grad(E)=1.508 E(BOND)=554.877 E(ANGL)=214.032 | | E(DIHE)=2229.051 E(IMPR)=73.607 E(VDW )=1419.646 E(ELEC)=-21680.483 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=19.265 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17169.319 grad(E)=1.553 E(BOND)=556.414 E(ANGL)=213.335 | | E(DIHE)=2229.042 E(IMPR)=73.738 E(VDW )=1421.969 E(ELEC)=-21686.863 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=19.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17169.437 grad(E)=1.282 E(BOND)=556.029 E(ANGL)=213.370 | | E(DIHE)=2229.041 E(IMPR)=73.339 E(VDW )=1421.580 E(ELEC)=-21685.841 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=19.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17172.373 grad(E)=0.987 E(BOND)=556.961 E(ANGL)=212.954 | | E(DIHE)=2228.827 E(IMPR)=73.072 E(VDW )=1422.988 E(ELEC)=-21690.120 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=19.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17172.574 grad(E)=1.246 E(BOND)=557.471 E(ANGL)=212.944 | | E(DIHE)=2228.764 E(IMPR)=73.410 E(VDW )=1423.486 E(ELEC)=-21691.566 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=19.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17174.699 grad(E)=1.794 E(BOND)=558.595 E(ANGL)=213.315 | | E(DIHE)=2228.454 E(IMPR)=74.011 E(VDW )=1425.289 E(ELEC)=-21697.226 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=19.188 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-17174.894 grad(E)=1.361 E(BOND)=558.226 E(ANGL)=213.151 | | E(DIHE)=2228.521 E(IMPR)=73.424 E(VDW )=1424.870 E(ELEC)=-21695.956 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=19.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17177.748 grad(E)=1.021 E(BOND)=558.338 E(ANGL)=213.411 | | E(DIHE)=2228.438 E(IMPR)=72.959 E(VDW )=1426.307 E(ELEC)=-21700.084 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=19.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-17177.907 grad(E)=1.258 E(BOND)=558.520 E(ANGL)=213.597 | | E(DIHE)=2228.420 E(IMPR)=73.222 E(VDW )=1426.754 E(ELEC)=-21701.312 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=19.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17180.634 grad(E)=1.274 E(BOND)=557.474 E(ANGL)=213.282 | | E(DIHE)=2228.297 E(IMPR)=73.270 E(VDW )=1428.421 E(ELEC)=-21704.329 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=19.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17180.642 grad(E)=1.348 E(BOND)=557.447 E(ANGL)=213.286 | | E(DIHE)=2228.291 E(IMPR)=73.363 E(VDW )=1428.526 E(ELEC)=-21704.511 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=19.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17182.822 grad(E)=1.237 E(BOND)=556.074 E(ANGL)=213.000 | | E(DIHE)=2228.057 E(IMPR)=73.354 E(VDW )=1430.307 E(ELEC)=-21706.668 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=19.254 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17182.916 grad(E)=0.999 E(BOND)=556.208 E(ANGL)=212.978 | | E(DIHE)=2228.093 E(IMPR)=73.081 E(VDW )=1429.996 E(ELEC)=-21706.305 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=19.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17184.759 grad(E)=0.689 E(BOND)=555.495 E(ANGL)=212.711 | | E(DIHE)=2228.041 E(IMPR)=72.889 E(VDW )=1430.772 E(ELEC)=-21707.715 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=19.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-17185.414 grad(E)=0.930 E(BOND)=555.191 E(ANGL)=212.708 | | E(DIHE)=2227.997 E(IMPR)=73.183 E(VDW )=1431.621 E(ELEC)=-21709.192 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=19.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0004 ----------------------- | Etotal =-17187.280 grad(E)=1.266 E(BOND)=555.307 E(ANGL)=213.181 | | E(DIHE)=2227.754 E(IMPR)=73.514 E(VDW )=1433.220 E(ELEC)=-21713.505 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=19.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17187.320 grad(E)=1.100 E(BOND)=555.231 E(ANGL)=213.083 | | E(DIHE)=2227.783 E(IMPR)=73.305 E(VDW )=1433.011 E(ELEC)=-21712.959 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=19.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17189.288 grad(E)=1.070 E(BOND)=555.711 E(ANGL)=213.239 | | E(DIHE)=2227.488 E(IMPR)=73.347 E(VDW )=1434.484 E(ELEC)=-21716.985 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=19.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17189.290 grad(E)=1.105 E(BOND)=555.741 E(ANGL)=213.253 | | E(DIHE)=2227.478 E(IMPR)=73.386 E(VDW )=1434.535 E(ELEC)=-21717.119 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=19.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17191.339 grad(E)=1.096 E(BOND)=556.147 E(ANGL)=212.928 | | E(DIHE)=2227.437 E(IMPR)=73.286 E(VDW )=1436.150 E(ELEC)=-21720.895 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=19.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17191.342 grad(E)=1.141 E(BOND)=556.180 E(ANGL)=212.926 | | E(DIHE)=2227.435 E(IMPR)=73.335 E(VDW )=1436.221 E(ELEC)=-21721.054 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=19.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17193.122 grad(E)=1.179 E(BOND)=556.677 E(ANGL)=212.203 | | E(DIHE)=2227.512 E(IMPR)=73.456 E(VDW )=1437.982 E(ELEC)=-21724.706 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=19.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17193.155 grad(E)=1.034 E(BOND)=556.566 E(ANGL)=212.255 | | E(DIHE)=2227.502 E(IMPR)=73.296 E(VDW )=1437.769 E(ELEC)=-21724.278 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=19.803 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17194.868 grad(E)=0.827 E(BOND)=556.968 E(ANGL)=211.718 | | E(DIHE)=2227.418 E(IMPR)=73.197 E(VDW )=1439.045 E(ELEC)=-21727.055 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=19.875 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17194.903 grad(E)=0.948 E(BOND)=557.092 E(ANGL)=211.661 | | E(DIHE)=2227.405 E(IMPR)=73.329 E(VDW )=1439.260 E(ELEC)=-21727.510 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=19.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17196.526 grad(E)=0.981 E(BOND)=557.742 E(ANGL)=211.606 | | E(DIHE)=2227.309 E(IMPR)=73.268 E(VDW )=1440.548 E(ELEC)=-21730.940 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=19.920 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17196.547 grad(E)=1.101 E(BOND)=557.867 E(ANGL)=211.626 | | E(DIHE)=2227.298 E(IMPR)=73.373 E(VDW )=1440.720 E(ELEC)=-21731.386 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=19.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17198.172 grad(E)=0.894 E(BOND)=558.830 E(ANGL)=211.771 | | E(DIHE)=2227.273 E(IMPR)=73.155 E(VDW )=1442.320 E(ELEC)=-21735.523 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=19.934 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17198.173 grad(E)=0.883 E(BOND)=558.815 E(ANGL)=211.767 | | E(DIHE)=2227.273 E(IMPR)=73.146 E(VDW )=1442.301 E(ELEC)=-21735.474 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=19.934 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17199.745 grad(E)=0.609 E(BOND)=558.901 E(ANGL)=211.533 | | E(DIHE)=2227.214 E(IMPR)=72.912 E(VDW )=1443.485 E(ELEC)=-21737.729 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=19.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-17200.287 grad(E)=0.830 E(BOND)=559.362 E(ANGL)=211.514 | | E(DIHE)=2227.165 E(IMPR)=73.082 E(VDW )=1444.739 E(ELEC)=-21740.039 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=19.916 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0004 ----------------------- | Etotal =-17202.008 grad(E)=1.046 E(BOND)=558.649 E(ANGL)=210.841 | | E(DIHE)=2227.244 E(IMPR)=73.097 E(VDW )=1446.959 E(ELEC)=-21742.661 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=19.959 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17202.019 grad(E)=0.966 E(BOND)=558.668 E(ANGL)=210.866 | | E(DIHE)=2227.236 E(IMPR)=73.024 E(VDW )=1446.788 E(ELEC)=-21742.465 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=19.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17203.048 grad(E)=1.230 E(BOND)=558.090 E(ANGL)=210.459 | | E(DIHE)=2227.103 E(IMPR)=73.337 E(VDW )=1448.989 E(ELEC)=-21744.921 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=20.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17203.251 grad(E)=0.835 E(BOND)=558.167 E(ANGL)=210.510 | | E(DIHE)=2227.139 E(IMPR)=72.921 E(VDW )=1448.342 E(ELEC)=-21744.214 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=20.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17204.491 grad(E)=0.634 E(BOND)=557.804 E(ANGL)=210.393 | | E(DIHE)=2227.084 E(IMPR)=72.775 E(VDW )=1449.597 E(ELEC)=-21746.040 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=20.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17204.645 grad(E)=0.852 E(BOND)=557.742 E(ANGL)=210.412 | | E(DIHE)=2227.061 E(IMPR)=72.946 E(VDW )=1450.231 E(ELEC)=-21746.945 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=20.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17205.634 grad(E)=1.120 E(BOND)=557.604 E(ANGL)=210.369 | | E(DIHE)=2227.204 E(IMPR)=73.311 E(VDW )=1452.258 E(ELEC)=-21750.305 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=20.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17205.725 grad(E)=0.849 E(BOND)=557.582 E(ANGL)=210.340 | | E(DIHE)=2227.170 E(IMPR)=73.018 E(VDW )=1451.796 E(ELEC)=-21749.550 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=20.099 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17206.949 grad(E)=0.681 E(BOND)=557.415 E(ANGL)=210.213 | | E(DIHE)=2227.218 E(IMPR)=72.973 E(VDW )=1453.432 E(ELEC)=-21752.131 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=20.109 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17206.975 grad(E)=0.781 E(BOND)=557.431 E(ANGL)=210.220 | | E(DIHE)=2227.229 E(IMPR)=73.064 E(VDW )=1453.712 E(ELEC)=-21752.565 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=20.111 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17208.108 grad(E)=0.889 E(BOND)=557.301 E(ANGL)=210.111 | | E(DIHE)=2227.076 E(IMPR)=73.114 E(VDW )=1455.364 E(ELEC)=-21755.045 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=20.113 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17208.113 grad(E)=0.953 E(BOND)=557.306 E(ANGL)=210.113 | | E(DIHE)=2227.066 E(IMPR)=73.167 E(VDW )=1455.489 E(ELEC)=-21755.229 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=20.113 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17209.245 grad(E)=0.826 E(BOND)=557.539 E(ANGL)=210.103 | | E(DIHE)=2226.866 E(IMPR)=73.072 E(VDW )=1457.351 E(ELEC)=-21758.188 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=20.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17209.245 grad(E)=0.821 E(BOND)=557.537 E(ANGL)=210.102 | | E(DIHE)=2226.867 E(IMPR)=73.068 E(VDW )=1457.340 E(ELEC)=-21758.172 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=20.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17210.472 grad(E)=0.543 E(BOND)=558.045 E(ANGL)=210.090 | | E(DIHE)=2226.683 E(IMPR)=72.738 E(VDW )=1458.835 E(ELEC)=-21760.879 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=20.117 | | 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= 92 ------ stepsize= 0.0002 ----------------------- | Etotal =-17210.820 grad(E)=0.708 E(BOND)=558.721 E(ANGL)=210.238 | | E(DIHE)=2226.526 E(IMPR)=72.757 E(VDW )=1460.186 E(ELEC)=-21763.276 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=20.120 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17211.944 grad(E)=0.948 E(BOND)=559.803 E(ANGL)=210.286 | | E(DIHE)=2226.262 E(IMPR)=72.819 E(VDW )=1462.479 E(ELEC)=-21767.599 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=20.111 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17211.947 grad(E)=0.901 E(BOND)=559.736 E(ANGL)=210.274 | | E(DIHE)=2226.274 E(IMPR)=72.784 E(VDW )=1462.366 E(ELEC)=-21767.388 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=20.111 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17212.876 grad(E)=0.793 E(BOND)=560.900 E(ANGL)=210.393 | | E(DIHE)=2226.118 E(IMPR)=72.550 E(VDW )=1464.728 E(ELEC)=-21771.546 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=20.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17212.905 grad(E)=0.667 E(BOND)=560.686 E(ANGL)=210.354 | | E(DIHE)=2226.141 E(IMPR)=72.485 E(VDW )=1464.370 E(ELEC)=-21770.924 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=20.097 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17213.765 grad(E)=0.505 E(BOND)=560.530 E(ANGL)=210.183 | | E(DIHE)=2226.086 E(IMPR)=72.391 E(VDW )=1465.420 E(ELEC)=-21772.347 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=20.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0003 ----------------------- | Etotal =-17214.242 grad(E)=0.763 E(BOND)=560.578 E(ANGL)=210.132 | | E(DIHE)=2226.011 E(IMPR)=72.521 E(VDW )=1467.001 E(ELEC)=-21774.451 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=20.062 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17214.532 grad(E)=1.608 E(BOND)=560.354 E(ANGL)=210.393 | | E(DIHE)=2225.893 E(IMPR)=73.250 E(VDW )=1469.789 E(ELEC)=-21778.148 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=20.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-17214.992 grad(E)=0.839 E(BOND)=560.379 E(ANGL)=210.228 | | E(DIHE)=2225.943 E(IMPR)=72.481 E(VDW )=1468.556 E(ELEC)=-21776.527 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=20.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17216.057 grad(E)=0.548 E(BOND)=560.196 E(ANGL)=210.406 | | E(DIHE)=2225.913 E(IMPR)=72.232 E(VDW )=1470.192 E(ELEC)=-21778.921 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=20.015 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17216.288 grad(E)=0.706 E(BOND)=560.235 E(ANGL)=210.658 | | E(DIHE)=2225.895 E(IMPR)=72.268 E(VDW )=1471.400 E(ELEC)=-21780.661 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=20.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17217.115 grad(E)=0.894 E(BOND)=560.057 E(ANGL)=210.751 | | E(DIHE)=2225.886 E(IMPR)=72.366 E(VDW )=1473.353 E(ELEC)=-21783.469 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=20.015 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17217.125 grad(E)=0.801 E(BOND)=560.059 E(ANGL)=210.731 | | E(DIHE)=2225.886 E(IMPR)=72.290 E(VDW )=1473.152 E(ELEC)=-21783.183 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=20.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17218.058 grad(E)=0.596 E(BOND)=559.803 E(ANGL)=210.675 | | E(DIHE)=2225.806 E(IMPR)=72.154 E(VDW )=1474.891 E(ELEC)=-21785.370 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=20.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17218.071 grad(E)=0.664 E(BOND)=559.797 E(ANGL)=210.685 | | E(DIHE)=2225.796 E(IMPR)=72.195 E(VDW )=1475.117 E(ELEC)=-21785.651 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=20.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17218.869 grad(E)=0.578 E(BOND)=559.374 E(ANGL)=210.470 | | E(DIHE)=2225.782 E(IMPR)=72.113 E(VDW )=1476.453 E(ELEC)=-21787.064 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=20.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17218.922 grad(E)=0.731 E(BOND)=559.276 E(ANGL)=210.431 | | E(DIHE)=2225.779 E(IMPR)=72.216 E(VDW )=1476.899 E(ELEC)=-21787.529 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=20.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17219.787 grad(E)=0.688 E(BOND)=558.919 E(ANGL)=210.378 | | E(DIHE)=2225.813 E(IMPR)=71.999 E(VDW )=1478.747 E(ELEC)=-21789.648 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=20.105 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17219.787 grad(E)=0.699 E(BOND)=558.916 E(ANGL)=210.380 | | E(DIHE)=2225.813 E(IMPR)=72.004 E(VDW )=1478.778 E(ELEC)=-21789.683 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=20.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17220.758 grad(E)=0.529 E(BOND)=559.045 E(ANGL)=210.459 | | E(DIHE)=2225.762 E(IMPR)=71.918 E(VDW )=1480.537 E(ELEC)=-21792.476 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=20.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17220.820 grad(E)=0.659 E(BOND)=559.151 E(ANGL)=210.526 | | E(DIHE)=2225.748 E(IMPR)=72.027 E(VDW )=1481.117 E(ELEC)=-21793.385 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=20.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-17221.891 grad(E)=0.609 E(BOND)=559.767 E(ANGL)=210.684 | | E(DIHE)=2225.742 E(IMPR)=72.135 E(VDW )=1483.080 E(ELEC)=-21797.308 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=20.171 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17221.919 grad(E)=0.713 E(BOND)=559.937 E(ANGL)=210.749 | | E(DIHE)=2225.743 E(IMPR)=72.238 E(VDW )=1483.462 E(ELEC)=-21798.061 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=20.178 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17222.479 grad(E)=1.199 E(BOND)=560.704 E(ANGL)=210.672 | | E(DIHE)=2225.759 E(IMPR)=72.629 E(VDW )=1485.759 E(ELEC)=-21802.067 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=20.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-17222.657 grad(E)=0.771 E(BOND)=560.398 E(ANGL)=210.659 | | E(DIHE)=2225.752 E(IMPR)=72.243 E(VDW )=1484.997 E(ELEC)=-21800.750 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=20.208 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17223.548 grad(E)=0.552 E(BOND)=560.771 E(ANGL)=210.289 | | E(DIHE)=2225.737 E(IMPR)=72.118 E(VDW )=1486.548 E(ELEC)=-21803.105 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=20.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17223.589 grad(E)=0.663 E(BOND)=560.916 E(ANGL)=210.225 | | E(DIHE)=2225.734 E(IMPR)=72.189 E(VDW )=1486.963 E(ELEC)=-21803.725 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=20.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17224.339 grad(E)=0.684 E(BOND)=561.190 E(ANGL)=209.994 | | E(DIHE)=2225.655 E(IMPR)=72.176 E(VDW )=1488.390 E(ELEC)=-21805.886 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=20.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17224.345 grad(E)=0.743 E(BOND)=561.226 E(ANGL)=209.981 | | E(DIHE)=2225.649 E(IMPR)=72.215 E(VDW )=1488.520 E(ELEC)=-21806.081 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=20.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17225.100 grad(E)=0.668 E(BOND)=561.566 E(ANGL)=210.072 | | E(DIHE)=2225.528 E(IMPR)=72.117 E(VDW )=1490.036 E(ELEC)=-21808.585 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=20.322 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17225.100 grad(E)=0.668 E(BOND)=561.566 E(ANGL)=210.072 | | E(DIHE)=2225.528 E(IMPR)=72.117 E(VDW )=1490.036 E(ELEC)=-21808.585 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=20.322 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17225.872 grad(E)=0.525 E(BOND)=561.748 E(ANGL)=210.318 | | E(DIHE)=2225.397 E(IMPR)=72.002 E(VDW )=1491.215 E(ELEC)=-21810.722 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=20.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17225.943 grad(E)=0.680 E(BOND)=561.876 E(ANGL)=210.458 | | E(DIHE)=2225.346 E(IMPR)=72.094 E(VDW )=1491.702 E(ELEC)=-21811.593 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=20.351 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17226.757 grad(E)=0.728 E(BOND)=561.720 E(ANGL)=210.722 | | E(DIHE)=2225.238 E(IMPR)=72.066 E(VDW )=1493.271 E(ELEC)=-21813.963 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=20.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17226.758 grad(E)=0.704 E(BOND)=561.720 E(ANGL)=210.709 | | E(DIHE)=2225.241 E(IMPR)=72.050 E(VDW )=1493.220 E(ELEC)=-21813.886 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=20.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17227.596 grad(E)=0.591 E(BOND)=561.164 E(ANGL)=210.563 | | E(DIHE)=2225.277 E(IMPR)=71.976 E(VDW )=1494.734 E(ELEC)=-21815.524 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=20.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17227.597 grad(E)=0.607 E(BOND)=561.153 E(ANGL)=210.562 | | E(DIHE)=2225.278 E(IMPR)=71.987 E(VDW )=1494.778 E(ELEC)=-21815.570 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=20.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17228.288 grad(E)=0.594 E(BOND)=560.543 E(ANGL)=210.389 | | E(DIHE)=2225.247 E(IMPR)=71.965 E(VDW )=1495.954 E(ELEC)=-21816.604 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=20.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17228.300 grad(E)=0.671 E(BOND)=560.476 E(ANGL)=210.379 | | E(DIHE)=2225.243 E(IMPR)=72.010 E(VDW )=1496.124 E(ELEC)=-21816.752 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=20.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17228.974 grad(E)=0.625 E(BOND)=560.118 E(ANGL)=210.464 | | E(DIHE)=2225.126 E(IMPR)=71.924 E(VDW )=1497.348 E(ELEC)=-21818.152 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=20.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17228.975 grad(E)=0.599 E(BOND)=560.126 E(ANGL)=210.457 | | E(DIHE)=2225.131 E(IMPR)=71.911 E(VDW )=1497.299 E(ELEC)=-21818.098 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=20.336 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17229.692 grad(E)=0.421 E(BOND)=560.266 E(ANGL)=210.646 | | E(DIHE)=2225.136 E(IMPR)=71.690 E(VDW )=1498.207 E(ELEC)=-21819.790 | | E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=20.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0002 ----------------------- | Etotal =-17229.849 grad(E)=0.562 E(BOND)=560.485 E(ANGL)=210.868 | | E(DIHE)=2225.143 E(IMPR)=71.678 E(VDW )=1498.883 E(ELEC)=-21821.030 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=20.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0004 ----------------------- | Etotal =-17230.307 grad(E)=1.043 E(BOND)=560.850 E(ANGL)=210.825 | | E(DIHE)=2225.146 E(IMPR)=72.032 E(VDW )=1500.327 E(ELEC)=-21823.561 | | E(HARM)=0.000 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=20.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-17230.405 grad(E)=0.719 E(BOND)=560.697 E(ANGL)=210.811 | | E(DIHE)=2225.144 E(IMPR)=71.774 E(VDW )=1499.897 E(ELEC)=-21822.814 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=20.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17231.059 grad(E)=0.484 E(BOND)=560.928 E(ANGL)=210.619 | | E(DIHE)=2225.090 E(IMPR)=71.747 E(VDW )=1500.923 E(ELEC)=-21824.440 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=20.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17231.079 grad(E)=0.566 E(BOND)=561.006 E(ANGL)=210.597 | | E(DIHE)=2225.079 E(IMPR)=71.808 E(VDW )=1501.143 E(ELEC)=-21824.784 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=20.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17231.668 grad(E)=0.448 E(BOND)=561.132 E(ANGL)=210.392 | | E(DIHE)=2225.009 E(IMPR)=71.778 E(VDW )=1501.910 E(ELEC)=-21825.973 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=20.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17231.807 grad(E)=0.654 E(BOND)=561.313 E(ANGL)=210.288 | | E(DIHE)=2224.958 E(IMPR)=71.916 E(VDW )=1502.509 E(ELEC)=-21826.888 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=20.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17232.253 grad(E)=0.847 E(BOND)=561.953 E(ANGL)=210.240 | | E(DIHE)=2224.845 E(IMPR)=72.088 E(VDW )=1503.893 E(ELEC)=-21829.387 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=20.294 | | 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= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-17232.331 grad(E)=0.589 E(BOND)=561.740 E(ANGL)=210.229 | | E(DIHE)=2224.876 E(IMPR)=71.904 E(VDW )=1503.505 E(ELEC)=-21828.692 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=20.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17232.923 grad(E)=0.427 E(BOND)=562.103 E(ANGL)=210.290 | | E(DIHE)=2224.846 E(IMPR)=71.801 E(VDW )=1504.294 E(ELEC)=-21830.355 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=20.289 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17233.011 grad(E)=0.576 E(BOND)=562.371 E(ANGL)=210.367 | | E(DIHE)=2224.831 E(IMPR)=71.867 E(VDW )=1504.741 E(ELEC)=-21831.285 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=20.289 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17233.605 grad(E)=0.656 E(BOND)=562.802 E(ANGL)=210.543 | | E(DIHE)=2224.909 E(IMPR)=71.854 E(VDW )=1505.776 E(ELEC)=-21833.580 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=20.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17233.608 grad(E)=0.609 E(BOND)=562.762 E(ANGL)=210.525 | | E(DIHE)=2224.903 E(IMPR)=71.827 E(VDW )=1505.702 E(ELEC)=-21833.418 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=20.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17234.233 grad(E)=0.515 E(BOND)=562.875 E(ANGL)=210.522 | | E(DIHE)=2224.954 E(IMPR)=71.776 E(VDW )=1506.555 E(ELEC)=-21835.009 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=20.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17234.235 grad(E)=0.538 E(BOND)=562.887 E(ANGL)=210.526 | | E(DIHE)=2224.956 E(IMPR)=71.790 E(VDW )=1506.597 E(ELEC)=-21835.086 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=20.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17234.869 grad(E)=0.441 E(BOND)=562.632 E(ANGL)=210.342 | | E(DIHE)=2224.919 E(IMPR)=71.783 E(VDW )=1507.180 E(ELEC)=-21835.816 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=20.257 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17234.931 grad(E)=0.580 E(BOND)=562.587 E(ANGL)=210.304 | | E(DIHE)=2224.905 E(IMPR)=71.874 E(VDW )=1507.431 E(ELEC)=-21836.122 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=20.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17235.104 grad(E)=1.115 E(BOND)=562.373 E(ANGL)=210.183 | | E(DIHE)=2224.879 E(IMPR)=72.494 E(VDW )=1508.231 E(ELEC)=-21837.326 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=20.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-17235.328 grad(E)=0.594 E(BOND)=562.422 E(ANGL)=210.206 | | E(DIHE)=2224.889 E(IMPR)=72.009 E(VDW )=1507.885 E(ELEC)=-21836.812 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=20.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17235.878 grad(E)=0.387 E(BOND)=562.260 E(ANGL)=210.243 | | E(DIHE)=2224.900 E(IMPR)=72.000 E(VDW )=1508.303 E(ELEC)=-21837.638 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=20.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17235.972 grad(E)=0.503 E(BOND)=562.234 E(ANGL)=210.315 | | E(DIHE)=2224.909 E(IMPR)=72.105 E(VDW )=1508.566 E(ELEC)=-21838.147 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=20.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17236.495 grad(E)=0.523 E(BOND)=561.996 E(ANGL)=210.580 | | E(DIHE)=2224.906 E(IMPR)=72.066 E(VDW )=1508.987 E(ELEC)=-21839.081 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=20.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17236.506 grad(E)=0.606 E(BOND)=561.974 E(ANGL)=210.638 | | E(DIHE)=2224.906 E(IMPR)=72.104 E(VDW )=1509.061 E(ELEC)=-21839.241 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=20.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17236.905 grad(E)=0.627 E(BOND)=561.770 E(ANGL)=210.816 | | E(DIHE)=2224.847 E(IMPR)=72.129 E(VDW )=1509.618 E(ELEC)=-21840.142 | | E(HARM)=0.000 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=20.178 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17236.932 grad(E)=0.490 E(BOND)=561.789 E(ANGL)=210.766 | | E(DIHE)=2224.858 E(IMPR)=72.056 E(VDW )=1509.504 E(ELEC)=-21839.961 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=20.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17237.345 grad(E)=0.357 E(BOND)=561.596 E(ANGL)=210.639 | | E(DIHE)=2224.793 E(IMPR)=72.003 E(VDW )=1509.843 E(ELEC)=-21840.256 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=20.165 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17237.456 grad(E)=0.504 E(BOND)=561.494 E(ANGL)=210.571 | | E(DIHE)=2224.740 E(IMPR)=72.084 E(VDW )=1510.138 E(ELEC)=-21840.507 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=20.150 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17237.993 grad(E)=0.516 E(BOND)=561.546 E(ANGL)=210.247 | | E(DIHE)=2224.787 E(IMPR)=72.163 E(VDW )=1510.757 E(ELEC)=-21841.502 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=20.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17237.993 grad(E)=0.528 E(BOND)=561.551 E(ANGL)=210.241 | | E(DIHE)=2224.788 E(IMPR)=72.171 E(VDW )=1510.771 E(ELEC)=-21841.526 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=20.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17238.359 grad(E)=0.686 E(BOND)=562.154 E(ANGL)=210.046 | | E(DIHE)=2224.911 E(IMPR)=72.459 E(VDW )=1511.483 E(ELEC)=-21843.450 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=20.148 | | 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= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-17238.400 grad(E)=0.512 E(BOND)=561.981 E(ANGL)=210.076 | | E(DIHE)=2224.880 E(IMPR)=72.310 E(VDW )=1511.310 E(ELEC)=-21842.987 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=20.145 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17238.885 grad(E)=0.408 E(BOND)=562.454 E(ANGL)=210.014 | | E(DIHE)=2224.798 E(IMPR)=72.351 E(VDW )=1511.855 E(ELEC)=-21844.422 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=20.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-17238.904 grad(E)=0.491 E(BOND)=562.596 E(ANGL)=210.016 | | E(DIHE)=2224.779 E(IMPR)=72.411 E(VDW )=1511.989 E(ELEC)=-21844.769 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=20.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-17239.309 grad(E)=0.623 E(BOND)=562.818 E(ANGL)=209.902 | | E(DIHE)=2224.698 E(IMPR)=72.463 E(VDW )=1512.594 E(ELEC)=-21845.854 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=20.171 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17239.312 grad(E)=0.569 E(BOND)=562.792 E(ANGL)=209.907 | | E(DIHE)=2224.705 E(IMPR)=72.434 E(VDW )=1512.542 E(ELEC)=-21845.762 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=20.171 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17239.758 grad(E)=0.425 E(BOND)=562.789 E(ANGL)=209.827 | | E(DIHE)=2224.734 E(IMPR)=72.247 E(VDW )=1513.050 E(ELEC)=-21846.454 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=20.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17239.762 grad(E)=0.464 E(BOND)=562.799 E(ANGL)=209.825 | | E(DIHE)=2224.737 E(IMPR)=72.251 E(VDW )=1513.104 E(ELEC)=-21846.526 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=20.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17240.109 grad(E)=0.467 E(BOND)=562.657 E(ANGL)=209.806 | | E(DIHE)=2224.729 E(IMPR)=72.173 E(VDW )=1513.428 E(ELEC)=-21846.940 | | E(HARM)=0.000 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=20.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17240.118 grad(E)=0.546 E(BOND)=562.641 E(ANGL)=209.809 | | E(DIHE)=2224.728 E(IMPR)=72.196 E(VDW )=1513.490 E(ELEC)=-21847.018 | | E(HARM)=0.000 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=20.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17240.533 grad(E)=0.369 E(BOND)=562.591 E(ANGL)=209.875 | | E(DIHE)=2224.639 E(IMPR)=72.088 E(VDW )=1513.842 E(ELEC)=-21847.596 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=20.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17240.544 grad(E)=0.424 E(BOND)=562.600 E(ANGL)=209.900 | | E(DIHE)=2224.621 E(IMPR)=72.104 E(VDW )=1513.913 E(ELEC)=-21847.712 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=20.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17240.913 grad(E)=0.329 E(BOND)=562.603 E(ANGL)=209.954 | | E(DIHE)=2224.569 E(IMPR)=72.100 E(VDW )=1514.083 E(ELEC)=-21848.227 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=20.121 | | 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= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-17241.001 grad(E)=0.473 E(BOND)=562.663 E(ANGL)=210.035 | | E(DIHE)=2224.530 E(IMPR)=72.192 E(VDW )=1514.220 E(ELEC)=-21848.628 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=20.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17241.256 grad(E)=0.705 E(BOND)=562.521 E(ANGL)=210.050 | | E(DIHE)=2224.494 E(IMPR)=72.374 E(VDW )=1514.522 E(ELEC)=-21849.154 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=20.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-17241.317 grad(E)=0.472 E(BOND)=562.539 E(ANGL)=210.029 | | E(DIHE)=2224.505 E(IMPR)=72.225 E(VDW )=1514.428 E(ELEC)=-21848.994 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=20.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17241.672 grad(E)=0.377 E(BOND)=562.220 E(ANGL)=209.960 | | E(DIHE)=2224.456 E(IMPR)=72.227 E(VDW )=1514.611 E(ELEC)=-21849.081 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=20.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17241.678 grad(E)=0.425 E(BOND)=562.183 E(ANGL)=209.957 | | E(DIHE)=2224.449 E(IMPR)=72.254 E(VDW )=1514.640 E(ELEC)=-21849.093 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=20.034 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17242.040 grad(E)=0.373 E(BOND)=561.955 E(ANGL)=209.862 | | E(DIHE)=2224.346 E(IMPR)=72.261 E(VDW )=1514.760 E(ELEC)=-21849.177 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=20.028 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17242.059 grad(E)=0.461 E(BOND)=561.912 E(ANGL)=209.850 | | E(DIHE)=2224.317 E(IMPR)=72.307 E(VDW )=1514.796 E(ELEC)=-21849.201 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=20.026 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17242.331 grad(E)=0.586 E(BOND)=562.146 E(ANGL)=209.914 | | E(DIHE)=2224.274 E(IMPR)=72.256 E(VDW )=1514.951 E(ELEC)=-21849.865 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=20.034 | | 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-17242.355 grad(E)=0.450 E(BOND)=562.079 E(ANGL)=209.890 | | E(DIHE)=2224.283 E(IMPR)=72.211 E(VDW )=1514.915 E(ELEC)=-21849.718 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=20.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17242.695 grad(E)=0.396 E(BOND)=562.509 E(ANGL)=209.984 | | E(DIHE)=2224.281 E(IMPR)=72.122 E(VDW )=1515.048 E(ELEC)=-21850.627 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=20.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17242.706 grad(E)=0.470 E(BOND)=562.620 E(ANGL)=210.015 | | E(DIHE)=2224.281 E(IMPR)=72.136 E(VDW )=1515.078 E(ELEC)=-21850.826 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=20.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17242.965 grad(E)=0.571 E(BOND)=563.084 E(ANGL)=210.074 | | E(DIHE)=2224.281 E(IMPR)=72.144 E(VDW )=1515.292 E(ELEC)=-21851.821 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=20.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17242.984 grad(E)=0.441 E(BOND)=562.974 E(ANGL)=210.052 | | E(DIHE)=2224.281 E(IMPR)=72.092 E(VDW )=1515.246 E(ELEC)=-21851.614 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=20.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17243.313 grad(E)=0.301 E(BOND)=563.078 E(ANGL)=209.975 | | E(DIHE)=2224.266 E(IMPR)=72.006 E(VDW )=1515.437 E(ELEC)=-21852.055 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=20.036 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17243.386 grad(E)=0.387 E(BOND)=563.207 E(ANGL)=209.953 | | E(DIHE)=2224.257 E(IMPR)=72.016 E(VDW )=1515.581 E(ELEC)=-21852.379 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=20.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17243.738 grad(E)=0.414 E(BOND)=563.067 E(ANGL)=209.846 | | E(DIHE)=2224.174 E(IMPR)=72.096 E(VDW )=1515.857 E(ELEC)=-21852.774 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=20.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17243.744 grad(E)=0.468 E(BOND)=563.060 E(ANGL)=209.839 | | E(DIHE)=2224.162 E(IMPR)=72.129 E(VDW )=1515.898 E(ELEC)=-21852.831 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=20.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17243.981 grad(E)=0.578 E(BOND)=562.983 E(ANGL)=209.909 | | E(DIHE)=2224.188 E(IMPR)=72.225 E(VDW )=1516.188 E(ELEC)=-21853.491 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=20.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-17244.011 grad(E)=0.417 E(BOND)=562.986 E(ANGL)=209.881 | | E(DIHE)=2224.181 E(IMPR)=72.139 E(VDW )=1516.114 E(ELEC)=-21853.325 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=20.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17244.305 grad(E)=0.294 E(BOND)=562.973 E(ANGL)=209.904 | | E(DIHE)=2224.258 E(IMPR)=72.136 E(VDW )=1516.297 E(ELEC)=-21853.888 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=20.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17244.378 grad(E)=0.395 E(BOND)=563.012 E(ANGL)=209.956 | | E(DIHE)=2224.322 E(IMPR)=72.208 E(VDW )=1516.447 E(ELEC)=-21854.341 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=20.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17244.613 grad(E)=0.554 E(BOND)=562.911 E(ANGL)=209.954 | | E(DIHE)=2224.198 E(IMPR)=72.377 E(VDW )=1516.765 E(ELEC)=-21854.877 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=20.099 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17244.633 grad(E)=0.429 E(BOND)=562.918 E(ANGL)=209.945 | | E(DIHE)=2224.225 E(IMPR)=72.294 E(VDW )=1516.694 E(ELEC)=-21854.760 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=20.093 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17244.916 grad(E)=0.383 E(BOND)=562.659 E(ANGL)=209.896 | | E(DIHE)=2224.111 E(IMPR)=72.280 E(VDW )=1516.887 E(ELEC)=-21854.842 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=20.117 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17244.919 grad(E)=0.426 E(BOND)=562.635 E(ANGL)=209.894 | | E(DIHE)=2224.097 E(IMPR)=72.296 E(VDW )=1516.911 E(ELEC)=-21854.852 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=20.120 | | 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 | ------------------------------------------------------------------------------- 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 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.501 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.201 E(NOE)= 2.016 ========== spectrum 1 restraint 620 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 4.100 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.210 E(NOE)= 2.200 NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 2 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 2 of 1301 NOEs X-PLOR> evaluate ($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 45 ========== set-i-atoms 39 THR HB set-j-atoms 40 VAL HN R= 3.550 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.130 E(NOE)= 0.849 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.002 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.112 E(NOE)= 0.623 ========== spectrum 1 restraint 82 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.098 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.148 E(NOE)= 1.100 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.686 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.166 E(NOE)= 1.379 ========== spectrum 1 restraint 92 ========== set-i-atoms 73 ASP HA set-j-atoms 75 ASN HN R= 4.103 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.123 E(NOE)= 0.752 ========== spectrum 1 restraint 121 ========== set-i-atoms 96 ILE HN set-j-atoms 96 ILE HB R= 3.554 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.164 E(NOE)= 1.339 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.501 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.201 E(NOE)= 2.016 ========== spectrum 1 restraint 222 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD2 R= 4.675 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.105 E(NOE)= 0.551 ========== spectrum 1 restraint 540 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.515 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.165 E(NOE)= 1.366 ========== spectrum 1 restraint 547 ========== set-i-atoms 16 GLU HN set-j-atoms 19 SER HN R= 4.893 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.103 E(NOE)= 0.534 ========== spectrum 1 restraint 620 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 4.100 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.210 E(NOE)= 2.200 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.372 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.142 E(NOE)= 1.008 ========== spectrum 1 restraint 681 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.063 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.113 E(NOE)= 0.642 ========== spectrum 1 restraint 961 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HB1 23 GLU HB2 R= 6.541 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.161 E(NOE)= 1.293 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 14 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 14 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 14.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.175871E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.673 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.673458 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 33 C | 34 N ) 1.270 1.329 -0.059 0.877 250.000 ( 36 N | 36 CA ) 1.405 1.458 -0.053 0.691 250.000 ( 56 C | 57 N ) 1.244 1.329 -0.085 1.786 250.000 ( 65 C | 66 N ) 1.276 1.329 -0.053 0.714 250.000 ( 89 C | 90 N ) 1.270 1.329 -0.059 0.857 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188167E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 13 C | 14 N | 14 HN ) 125.115 119.249 5.866 0.524 50.000 ( 17 CE | 17 NZ | 17 HZ2 ) 116.285 109.469 6.816 0.708 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.837 108.693 5.144 0.403 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.772 120.002 -5.229 0.416 50.000 ( 53 HH21| 53 NH2 | 53 HH22) 114.773 120.002 -5.229 0.416 50.000 ( 56 CA | 56 CB | 56 HB1 ) 102.373 109.283 -6.910 0.727 50.000 ( 57 HN | 57 N | 57 CA ) 124.788 119.237 5.552 0.469 50.000 ( 56 C | 57 N | 57 HN ) 111.932 119.249 -7.317 0.815 50.000 ( 63 N | 63 CA | 63 C ) 104.970 111.140 -6.170 2.899 250.000 ( 64 N | 64 CA | 64 CB ) 105.887 111.488 -5.601 2.389 250.000 ( 66 N | 66 CA | 66 C ) 106.805 112.500 -5.695 2.470 250.000 ( 85 N | 85 CA | 85 C ) 105.727 111.140 -5.412 2.231 250.000 ( 89 N | 89 CA | 89 C ) 104.695 111.140 -6.444 3.162 250.000 ( 96 HN | 96 N | 96 CA ) 114.196 119.237 -5.041 0.387 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 14 RMS deviation= 1.042 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04162 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 14.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 10 CA | 10 C | 11 N | 11 CA ) 173.471 180.000 6.529 1.298 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -173.487 180.000 -6.513 1.292 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -174.049 180.000 -5.951 1.079 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 171.684 180.000 8.316 2.106 100.000 0 ( 28 CA | 28 C | 29 N | 29 CA ) 173.258 180.000 6.742 1.385 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 173.373 180.000 6.627 1.338 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) -174.849 180.000 -5.151 0.808 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 173.043 180.000 6.957 1.474 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -173.627 180.000 -6.373 1.237 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.681 180.000 -7.319 1.632 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 171.519 180.000 8.481 2.191 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 168.857 180.000 11.143 3.782 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -169.108 180.000 -10.892 3.614 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -170.858 180.000 -9.142 2.546 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 171.002 180.000 8.998 2.466 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -174.129 180.000 -5.871 1.050 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 173.216 180.000 6.784 1.402 100.000 0 ( 83 CA | 83 C | 84 N | 84 CA ) 174.421 180.000 5.579 0.948 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) -172.441 180.000 -7.559 1.740 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) -174.495 180.000 -5.505 0.923 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 172.199 180.000 7.801 1.854 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.584 180.000 -5.416 0.894 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 22 RMS deviation= 1.448 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.44809 (real) X-PLOR> evaluate ($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 4794 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4794 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 174649 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3747.894 grad(E)=2.539 E(BOND)=55.120 E(ANGL)=169.916 | | E(DIHE)=444.819 E(IMPR)=72.296 E(VDW )=-461.568 E(ELEC)=-4052.577 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=20.120 | | 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 | ------------------------------------------------------------------------------- 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 4794 ASSFIL: file /u/volkman/at1g16640/9valid/9a/refined_input/refined_10.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= 4794 current= 0 HEAP: maximum use= 2446401 current use= 822672 X-PLOR: total CPU time= 883.8800 s X-PLOR: entry time at 09:23:11 28-Dec-04 X-PLOR: exit time at 09:37:57 28-Dec-04