XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 10:24:09 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_17.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_17.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_17.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_17.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:28-Dec-04 01:57:29 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/9d/analyzed_input/analyzed_17.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 2800.36 COOR>REMARK E-NOE_restraints: 45.6714 COOR>REMARK E-CDIH_restraints: 5.98103 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.626594E-02 COOR>REMARK RMS-CDIH_restraints: 0.825685 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 1 2 7 17 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:59:00 created by user: COOR>ATOM 1 HA MET 1 3.118 0.148 -1.016 1.00 0.00 COOR>ATOM 2 CB MET 1 1.893 -1.346 -1.949 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 39.223000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.074000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 42.662000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -4.725000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.616000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -30.699000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1785(MAXA= 36000) NBOND= 1773(MAXB= 36000) NTHETA= 3100(MAXT= 36000) NGRP= 140(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= 2433(MAXA= 36000) NBOND= 2205(MAXB= 36000) NTHETA= 3316(MAXT= 36000) NGRP= 356(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= 1887(MAXA= 36000) NBOND= 1841(MAXB= 36000) NTHETA= 3134(MAXT= 36000) NGRP= 174(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= 2535(MAXA= 36000) NBOND= 2273(MAXB= 36000) NTHETA= 3350(MAXT= 36000) NGRP= 390(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1956(MAXA= 36000) NBOND= 1887(MAXB= 36000) NTHETA= 3157(MAXT= 36000) NGRP= 197(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= 2604(MAXA= 36000) NBOND= 2319(MAXB= 36000) NTHETA= 3373(MAXT= 36000) NGRP= 413(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= 2157(MAXA= 36000) NBOND= 2021(MAXB= 36000) NTHETA= 3224(MAXT= 36000) NGRP= 264(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= 2805(MAXA= 36000) NBOND= 2453(MAXB= 36000) NTHETA= 3440(MAXT= 36000) NGRP= 480(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= 2253(MAXA= 36000) NBOND= 2085(MAXB= 36000) NTHETA= 3256(MAXT= 36000) NGRP= 296(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= 2901(MAXA= 36000) NBOND= 2517(MAXB= 36000) NTHETA= 3472(MAXT= 36000) NGRP= 512(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2973(MAXA= 36000) NBOND= 2565(MAXB= 36000) NTHETA= 3496(MAXT= 36000) NGRP= 536(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2496(MAXA= 36000) NBOND= 2247(MAXB= 36000) NTHETA= 3337(MAXT= 36000) NGRP= 377(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= 3144(MAXA= 36000) NBOND= 2679(MAXB= 36000) NTHETA= 3553(MAXT= 36000) NGRP= 593(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2502(MAXA= 36000) NBOND= 2251(MAXB= 36000) NTHETA= 3339(MAXT= 36000) NGRP= 379(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3150(MAXA= 36000) NBOND= 2683(MAXB= 36000) NTHETA= 3555(MAXT= 36000) NGRP= 595(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2505(MAXA= 36000) NBOND= 2253(MAXB= 36000) NTHETA= 3340(MAXT= 36000) NGRP= 380(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= 3153(MAXA= 36000) NBOND= 2685(MAXB= 36000) NTHETA= 3556(MAXT= 36000) NGRP= 596(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= 2526(MAXA= 36000) NBOND= 2267(MAXB= 36000) NTHETA= 3347(MAXT= 36000) NGRP= 387(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= 3174(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 3563(MAXT= 36000) NGRP= 603(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= 2526(MAXA= 36000) NBOND= 2267(MAXB= 36000) NTHETA= 3347(MAXT= 36000) NGRP= 387(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= 3174(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 3563(MAXT= 36000) NGRP= 603(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= 2613(MAXA= 36000) NBOND= 2325(MAXB= 36000) NTHETA= 3376(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3261(MAXA= 36000) NBOND= 2757(MAXB= 36000) NTHETA= 3592(MAXT= 36000) NGRP= 632(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= 2802(MAXA= 36000) NBOND= 2451(MAXB= 36000) NTHETA= 3439(MAXT= 36000) NGRP= 479(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= 3450(MAXA= 36000) NBOND= 2883(MAXB= 36000) NTHETA= 3655(MAXT= 36000) NGRP= 695(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= 2847(MAXA= 36000) NBOND= 2481(MAXB= 36000) NTHETA= 3454(MAXT= 36000) NGRP= 494(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= 3495(MAXA= 36000) NBOND= 2913(MAXB= 36000) NTHETA= 3670(MAXT= 36000) NGRP= 710(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= 3030(MAXA= 36000) NBOND= 2603(MAXB= 36000) NTHETA= 3515(MAXT= 36000) NGRP= 555(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= 3678(MAXA= 36000) NBOND= 3035(MAXB= 36000) NTHETA= 3731(MAXT= 36000) NGRP= 771(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= 3036(MAXA= 36000) NBOND= 2607(MAXB= 36000) NTHETA= 3517(MAXT= 36000) NGRP= 557(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= 3684(MAXA= 36000) NBOND= 3039(MAXB= 36000) NTHETA= 3733(MAXT= 36000) NGRP= 773(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= 3177(MAXA= 36000) NBOND= 2701(MAXB= 36000) NTHETA= 3564(MAXT= 36000) NGRP= 604(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= 3825(MAXA= 36000) NBOND= 3133(MAXB= 36000) NTHETA= 3780(MAXT= 36000) NGRP= 820(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= 3378(MAXA= 36000) NBOND= 2835(MAXB= 36000) NTHETA= 3631(MAXT= 36000) NGRP= 671(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4026(MAXA= 36000) NBOND= 3267(MAXB= 36000) NTHETA= 3847(MAXT= 36000) NGRP= 887(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= 3534(MAXA= 36000) NBOND= 2939(MAXB= 36000) NTHETA= 3683(MAXT= 36000) NGRP= 723(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= 4182(MAXA= 36000) NBOND= 3371(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 939(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= 3630(MAXA= 36000) NBOND= 3003(MAXB= 36000) NTHETA= 3715(MAXT= 36000) NGRP= 755(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= 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) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4308(MAXA= 36000) NBOND= 3455(MAXB= 36000) NTHETA= 3941(MAXT= 36000) NGRP= 981(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3780(MAXA= 36000) NBOND= 3103(MAXB= 36000) NTHETA= 3765(MAXT= 36000) NGRP= 805(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= 4428(MAXA= 36000) NBOND= 3535(MAXB= 36000) NTHETA= 3981(MAXT= 36000) NGRP= 1021(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= 3780(MAXA= 36000) NBOND= 3103(MAXB= 36000) NTHETA= 3765(MAXT= 36000) NGRP= 805(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= 4428(MAXA= 36000) NBOND= 3535(MAXB= 36000) NTHETA= 3981(MAXT= 36000) NGRP= 1021(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= 3846(MAXA= 36000) NBOND= 3147(MAXB= 36000) NTHETA= 3787(MAXT= 36000) NGRP= 827(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= 4494(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 1043(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= 3987(MAXA= 36000) NBOND= 3241(MAXB= 36000) NTHETA= 3834(MAXT= 36000) NGRP= 874(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4017(MAXA= 36000) NBOND= 3261(MAXB= 36000) NTHETA= 3844(MAXT= 36000) NGRP= 884(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= 4665(MAXA= 36000) NBOND= 3693(MAXB= 36000) NTHETA= 4060(MAXT= 36000) NGRP= 1100(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= 4182(MAXA= 36000) NBOND= 3371(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 939(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= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(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= 4371(MAXA= 36000) NBOND= 3497(MAXB= 36000) NTHETA= 3962(MAXT= 36000) NGRP= 1002(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= 5019(MAXA= 36000) NBOND= 3929(MAXB= 36000) NTHETA= 4178(MAXT= 36000) NGRP= 1218(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= 4434(MAXA= 36000) NBOND= 3539(MAXB= 36000) NTHETA= 3983(MAXT= 36000) NGRP= 1023(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= 5082(MAXA= 36000) NBOND= 3971(MAXB= 36000) NTHETA= 4199(MAXT= 36000) NGRP= 1239(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= 4551(MAXA= 36000) NBOND= 3617(MAXB= 36000) NTHETA= 4022(MAXT= 36000) NGRP= 1062(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= 5199(MAXA= 36000) NBOND= 4049(MAXB= 36000) NTHETA= 4238(MAXT= 36000) NGRP= 1278(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4758(MAXA= 36000) NBOND= 3755(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 1131(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5406(MAXA= 36000) NBOND= 4187(MAXB= 36000) NTHETA= 4307(MAXT= 36000) NGRP= 1347(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4785 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 75 and name HA ) (resid 75 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 75 and name HA ) (resid 75 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 47 and name HA2 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 47 and name HA1 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 49 and name HB# ) (resid 50 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.280 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 36 and name HA ) (resid 37 and name HD1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 36 and name HA ) (resid 37 and name HD2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.120 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.760 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.570 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.690 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 85 and name HB ) (resid 85 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 7.840 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 1 and name HB# ) (resid 1 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.320 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 6.880 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.710 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 7.850 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.740 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 11 and name HB# ) (resid 12 and name HD# ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.310 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.550 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.110 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HB# ) (resid 63 and name HB# ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.260 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.210 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.160 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.550 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.330 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.860 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.180 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.570 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 36 and name HA ) (resid 37 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 6.820 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 6.940 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.100 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.410 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.560 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 42 and name HA ) (resid 92 and name HB# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.070 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.200 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.450 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.420 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.110 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.210 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.290 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.710 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 48 and name HD# ) (resid 49 and name HN ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.660 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.230 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 4.880 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.760 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 6.980 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.390 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.600 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.400 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.800 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.470 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 6.920 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.530 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.490 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.120 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.790 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.040 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.860 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 76 and name HB# ) (resid 77 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.460 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 6.960 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.730 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.760 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 77 and name HN ) (resid 77 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.630 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.680 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 84 and name HN ) (resid 84 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.210 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 5.920 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.560 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 3.920 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4785 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3108 atoms have been selected out of 4785 SELRPN: 3108 atoms have been selected out of 4785 SELRPN: 3108 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4785 SELRPN: 1677 atoms have been selected out of 4785 SELRPN: 1677 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9324 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12505 exclusions, 4287 interactions(1-4) and 8218 GB exclusions NBONDS: found 461913 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8433.673 grad(E)=20.910 E(BOND)=462.278 E(ANGL)=405.693 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1057.453 E(ELEC)=-11116.888 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8520.954 grad(E)=20.058 E(BOND)=467.480 E(ANGL)=413.195 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1048.863 E(ELEC)=-11208.283 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8631.019 grad(E)=19.828 E(BOND)=544.569 E(ANGL)=520.883 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1024.700 E(ELEC)=-11478.962 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8776.787 grad(E)=19.224 E(BOND)=655.501 E(ANGL)=452.833 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1004.617 E(ELEC)=-11647.529 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8836.995 grad(E)=19.390 E(BOND)=853.695 E(ANGL)=413.048 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=983.453 E(ELEC)=-11844.983 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9032.678 grad(E)=19.188 E(BOND)=889.683 E(ANGL)=414.856 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=987.041 E(ELEC)=-12082.050 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9161.336 grad(E)=20.076 E(BOND)=1155.254 E(ANGL)=430.689 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1005.650 E(ELEC)=-12510.721 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9499.183 grad(E)=21.377 E(BOND)=1014.836 E(ANGL)=477.534 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1048.716 E(ELEC)=-12798.060 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9499.763 grad(E)=21.586 E(BOND)=1013.983 E(ANGL)=486.783 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1051.865 E(ELEC)=-12810.185 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9822.893 grad(E)=20.646 E(BOND)=1012.605 E(ANGL)=491.574 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1106.266 E(ELEC)=-13191.130 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-9831.011 grad(E)=20.183 E(BOND)=997.328 E(ANGL)=460.896 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1095.512 E(ELEC)=-13142.538 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9953.862 grad(E)=19.459 E(BOND)=802.167 E(ANGL)=441.717 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1087.045 E(ELEC)=-13042.582 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9957.342 grad(E)=19.220 E(BOND)=822.756 E(ANGL)=430.914 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1088.036 E(ELEC)=-13056.840 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10014.314 grad(E)=18.980 E(BOND)=745.477 E(ANGL)=416.533 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1084.775 E(ELEC)=-13018.890 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10031.686 grad(E)=19.158 E(BOND)=693.200 E(ANGL)=418.613 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1082.142 E(ELEC)=-12983.434 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10077.296 grad(E)=19.365 E(BOND)=637.780 E(ANGL)=492.998 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1066.888 E(ELEC)=-13032.754 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10081.526 grad(E)=19.112 E(BOND)=647.730 E(ANGL)=464.549 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1070.037 E(ELEC)=-13021.634 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10154.067 grad(E)=19.031 E(BOND)=610.722 E(ANGL)=460.938 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1063.893 E(ELEC)=-13047.410 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-10235.987 grad(E)=19.527 E(BOND)=601.715 E(ANGL)=461.001 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1058.154 E(ELEC)=-13114.649 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10421.025 grad(E)=19.592 E(BOND)=710.595 E(ANGL)=437.768 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1034.756 E(ELEC)=-13361.935 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10428.708 grad(E)=19.895 E(BOND)=757.252 E(ANGL)=447.866 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1032.848 E(ELEC)=-13424.465 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462234 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10414.026 grad(E)=20.822 E(BOND)=1108.507 E(ANGL)=505.522 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1009.526 E(ELEC)=-13795.371 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-10522.926 grad(E)=18.999 E(BOND)=886.149 E(ANGL)=419.718 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1017.935 E(ELEC)=-13604.519 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10553.735 grad(E)=18.910 E(BOND)=842.119 E(ANGL)=418.499 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1015.186 E(ELEC)=-13587.330 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-10581.880 grad(E)=19.081 E(BOND)=777.850 E(ANGL)=422.382 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1009.735 E(ELEC)=-13549.639 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10621.644 grad(E)=19.492 E(BOND)=732.801 E(ANGL)=467.017 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1019.774 E(ELEC)=-13599.027 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10626.871 grad(E)=19.156 E(BOND)=741.092 E(ANGL)=443.976 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1016.796 E(ELEC)=-13586.525 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10690.512 grad(E)=19.121 E(BOND)=714.235 E(ANGL)=453.201 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1035.446 E(ELEC)=-13651.185 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10702.999 grad(E)=19.347 E(BOND)=716.423 E(ANGL)=468.699 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1053.043 E(ELEC)=-13698.956 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-10733.514 grad(E)=19.560 E(BOND)=689.068 E(ANGL)=438.869 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1068.616 E(ELEC)=-13687.859 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-10749.813 grad(E)=18.987 E(BOND)=695.357 E(ANGL)=426.823 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1062.189 E(ELEC)=-13691.972 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10783.125 grad(E)=18.905 E(BOND)=706.178 E(ANGL)=424.036 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1067.288 E(ELEC)=-13738.419 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-10835.795 grad(E)=19.174 E(BOND)=799.054 E(ANGL)=437.779 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1093.855 E(ELEC)=-13924.274 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462645 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-10839.891 grad(E)=20.004 E(BOND)=942.535 E(ANGL)=470.372 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1147.238 E(ELEC)=-14157.827 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-10881.722 grad(E)=19.079 E(BOND)=854.254 E(ANGL)=431.523 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1117.114 E(ELEC)=-14042.403 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-10940.151 grad(E)=18.928 E(BOND)=789.752 E(ANGL)=421.208 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1135.450 E(ELEC)=-14044.352 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-10954.724 grad(E)=19.107 E(BOND)=758.099 E(ANGL)=423.086 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1152.221 E(ELEC)=-14045.921 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-10973.202 grad(E)=19.701 E(BOND)=711.911 E(ANGL)=497.645 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1175.498 E(ELEC)=-14116.047 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0004 ----------------------- | Etotal =-10997.535 grad(E)=19.045 E(BOND)=721.789 E(ANGL)=444.451 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1164.679 E(ELEC)=-14086.245 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11038.136 grad(E)=18.929 E(BOND)=657.311 E(ANGL)=438.931 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1144.580 E(ELEC)=-14036.750 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4785 X-PLOR> vector do (refx=x) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refy=y) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refz=z) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1885 atoms have been selected out of 4785 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4785 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4785 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4785 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4785 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4785 SELRPN: 0 atoms have been selected out of 4785 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14355 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12505 exclusions, 4287 interactions(1-4) and 8218 GB exclusions NBONDS: found 462725 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 =-11038.136 grad(E)=18.929 E(BOND)=657.311 E(ANGL)=438.931 | | E(DIHE)=700.603 E(IMPR)=5.536 E(VDW )=1144.580 E(ELEC)=-14036.750 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=45.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11057.069 grad(E)=18.581 E(BOND)=642.753 E(ANGL)=437.224 | | E(DIHE)=700.561 E(IMPR)=5.399 E(VDW )=1142.720 E(ELEC)=-14037.270 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=45.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11210.077 grad(E)=15.503 E(BOND)=526.456 E(ANGL)=422.456 | | E(DIHE)=700.178 E(IMPR)=5.794 E(VDW )=1126.372 E(ELEC)=-14041.956 | | E(HARM)=0.050 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=45.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11553.417 grad(E)=8.482 E(BOND)=336.263 E(ANGL)=365.319 | | E(DIHE)=698.229 E(IMPR)=9.040 E(VDW )=1054.987 E(ELEC)=-14064.963 | | E(HARM)=1.447 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=42.117 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11718.904 grad(E)=5.784 E(BOND)=283.779 E(ANGL)=339.371 | | E(DIHE)=697.484 E(IMPR)=11.872 E(VDW )=1002.546 E(ELEC)=-14097.961 | | E(HARM)=2.022 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=38.727 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-11810.128 grad(E)=7.638 E(BOND)=328.729 E(ANGL)=316.170 | | E(DIHE)=696.396 E(IMPR)=18.045 E(VDW )=936.158 E(ELEC)=-14146.279 | | E(HARM)=3.975 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=34.052 | | 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= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-11980.439 grad(E)=7.192 E(BOND)=369.836 E(ANGL)=226.768 | | E(DIHE)=694.548 E(IMPR)=96.445 E(VDW )=842.266 E(ELEC)=-14247.197 | | E(HARM)=9.164 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=25.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11980.550 grad(E)=7.469 E(BOND)=377.077 E(ANGL)=225.088 | | E(DIHE)=694.473 E(IMPR)=98.586 E(VDW )=838.825 E(ELEC)=-14251.529 | | E(HARM)=9.490 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=25.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-12121.255 grad(E)=8.020 E(BOND)=425.531 E(ANGL)=214.707 | | E(DIHE)=691.165 E(IMPR)=106.010 E(VDW )=750.014 E(ELEC)=-14350.161 | | E(HARM)=20.166 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=17.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-12128.390 grad(E)=6.938 E(BOND)=392.687 E(ANGL)=211.687 | | E(DIHE)=691.732 E(IMPR)=104.205 E(VDW )=764.037 E(ELEC)=-14332.508 | | E(HARM)=17.800 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=18.672 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-12243.283 grad(E)=6.266 E(BOND)=379.872 E(ANGL)=195.287 | | E(DIHE)=687.477 E(IMPR)=101.821 E(VDW )=710.898 E(ELEC)=-14363.004 | | E(HARM)=26.001 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=15.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-12248.103 grad(E)=5.062 E(BOND)=361.855 E(ANGL)=195.575 | | E(DIHE)=688.179 E(IMPR)=101.848 E(VDW )=719.167 E(ELEC)=-14357.949 | | E(HARM)=24.414 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=15.900 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-12347.618 grad(E)=3.552 E(BOND)=326.333 E(ANGL)=196.679 | | E(DIHE)=685.719 E(IMPR)=97.955 E(VDW )=686.215 E(ELEC)=-14390.277 | | E(HARM)=32.830 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=13.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-12383.439 grad(E)=5.444 E(BOND)=330.876 E(ANGL)=213.143 | | E(DIHE)=683.247 E(IMPR)=97.089 E(VDW )=656.119 E(ELEC)=-14424.610 | | E(HARM)=44.109 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=12.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-12425.749 grad(E)=7.418 E(BOND)=340.769 E(ANGL)=259.559 | | E(DIHE)=678.488 E(IMPR)=107.863 E(VDW )=604.679 E(ELEC)=-14505.940 | | E(HARM)=74.858 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=10.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-12464.958 grad(E)=3.932 E(BOND)=296.241 E(ANGL)=230.784 | | E(DIHE)=680.304 E(IMPR)=102.309 E(VDW )=623.129 E(ELEC)=-14473.294 | | E(HARM)=61.128 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=10.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-12521.201 grad(E)=2.994 E(BOND)=282.167 E(ANGL)=225.579 | | E(DIHE)=679.104 E(IMPR)=101.621 E(VDW )=607.827 E(ELEC)=-14499.273 | | E(HARM)=69.025 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=10.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-12527.021 grad(E)=3.968 E(BOND)=290.587 E(ANGL)=226.028 | | E(DIHE)=678.595 E(IMPR)=101.651 E(VDW )=601.543 E(ELEC)=-14510.655 | | E(HARM)=72.860 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=10.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12595.245 grad(E)=3.326 E(BOND)=290.138 E(ANGL)=222.869 | | E(DIHE)=677.457 E(IMPR)=105.885 E(VDW )=583.227 E(ELEC)=-14576.036 | | E(HARM)=89.054 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=10.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-12596.006 grad(E)=3.673 E(BOND)=295.103 E(ANGL)=223.931 | | E(DIHE)=677.339 E(IMPR)=106.527 E(VDW )=581.325 E(ELEC)=-14583.687 | | E(HARM)=91.177 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=10.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12649.539 grad(E)=3.913 E(BOND)=314.972 E(ANGL)=223.829 | | E(DIHE)=676.188 E(IMPR)=108.778 E(VDW )=564.611 E(ELEC)=-14660.984 | | E(HARM)=110.315 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=10.774 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-12650.018 grad(E)=3.568 E(BOND)=309.683 E(ANGL)=222.806 | | E(DIHE)=676.279 E(IMPR)=108.495 E(VDW )=565.889 E(ELEC)=-14654.340 | | E(HARM)=108.512 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=10.746 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12697.119 grad(E)=3.551 E(BOND)=323.219 E(ANGL)=224.767 | | E(DIHE)=675.174 E(IMPR)=110.195 E(VDW )=556.474 E(ELEC)=-14728.938 | | E(HARM)=129.193 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=11.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12697.165 grad(E)=3.452 E(BOND)=321.786 E(ANGL)=224.430 | | E(DIHE)=675.205 E(IMPR)=110.117 E(VDW )=556.707 E(ELEC)=-14726.698 | | E(HARM)=128.518 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=11.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12738.075 grad(E)=3.400 E(BOND)=324.906 E(ANGL)=226.590 | | E(DIHE)=674.257 E(IMPR)=115.824 E(VDW )=551.771 E(ELEC)=-14796.494 | | E(HARM)=151.640 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=11.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12738.214 grad(E)=3.230 E(BOND)=322.993 E(ANGL)=226.045 | | E(DIHE)=674.305 E(IMPR)=115.488 E(VDW )=551.963 E(ELEC)=-14792.658 | | E(HARM)=150.279 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=11.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-12777.469 grad(E)=2.976 E(BOND)=327.446 E(ANGL)=222.537 | | E(DIHE)=673.811 E(IMPR)=115.966 E(VDW )=544.673 E(ELEC)=-14847.101 | | E(HARM)=171.587 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=11.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-12778.001 grad(E)=3.266 E(BOND)=331.257 E(ANGL)=222.920 | | E(DIHE)=673.753 E(IMPR)=116.080 E(VDW )=543.898 E(ELEC)=-14854.198 | | E(HARM)=174.554 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=11.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-12821.246 grad(E)=2.900 E(BOND)=314.218 E(ANGL)=224.889 | | E(DIHE)=672.636 E(IMPR)=115.103 E(VDW )=539.447 E(ELEC)=-14895.579 | | E(HARM)=194.027 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=12.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12821.550 grad(E)=3.146 E(BOND)=315.378 E(ANGL)=225.648 | | E(DIHE)=672.538 E(IMPR)=115.052 E(VDW )=539.146 E(ELEC)=-14899.339 | | E(HARM)=195.919 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=12.133 | | 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= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-12865.541 grad(E)=3.017 E(BOND)=297.935 E(ANGL)=224.667 | | E(DIHE)=671.795 E(IMPR)=110.118 E(VDW )=541.450 E(ELEC)=-14940.446 | | E(HARM)=214.917 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=12.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12865.955 grad(E)=3.322 E(BOND)=299.162 E(ANGL)=225.351 | | E(DIHE)=671.721 E(IMPR)=109.658 E(VDW )=541.811 E(ELEC)=-14944.824 | | E(HARM)=217.100 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=12.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-12912.563 grad(E)=2.900 E(BOND)=280.162 E(ANGL)=219.768 | | E(DIHE)=671.244 E(IMPR)=103.266 E(VDW )=550.622 E(ELEC)=-14985.470 | | E(HARM)=233.509 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=13.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12912.691 grad(E)=3.059 E(BOND)=280.783 E(ANGL)=219.953 | | E(DIHE)=671.220 E(IMPR)=102.979 E(VDW )=551.169 E(ELEC)=-14987.710 | | E(HARM)=234.501 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=13.395 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12951.761 grad(E)=2.976 E(BOND)=287.699 E(ANGL)=216.986 | | E(DIHE)=669.841 E(IMPR)=97.042 E(VDW )=558.222 E(ELEC)=-15044.176 | | E(HARM)=247.292 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=13.891 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12951.773 grad(E)=2.925 E(BOND)=287.118 E(ANGL)=216.898 | | E(DIHE)=669.863 E(IMPR)=97.126 E(VDW )=558.091 E(ELEC)=-15043.233 | | E(HARM)=247.058 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=13.881 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12989.705 grad(E)=2.721 E(BOND)=306.593 E(ANGL)=211.073 | | E(DIHE)=669.002 E(IMPR)=90.925 E(VDW )=566.396 E(ELEC)=-15102.004 | | E(HARM)=252.766 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=14.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12989.822 grad(E)=2.881 E(BOND)=309.237 E(ANGL)=211.188 | | E(DIHE)=668.954 E(IMPR)=90.585 E(VDW )=566.928 E(ELEC)=-15105.463 | | E(HARM)=253.161 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=14.081 | | 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= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13023.632 grad(E)=2.767 E(BOND)=332.619 E(ANGL)=213.261 | | E(DIHE)=667.954 E(IMPR)=85.514 E(VDW )=577.668 E(ELEC)=-15180.821 | | E(HARM)=264.090 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=14.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-13023.775 grad(E)=2.599 E(BOND)=329.603 E(ANGL)=212.698 | | E(DIHE)=668.012 E(IMPR)=85.792 E(VDW )=576.958 E(ELEC)=-15176.215 | | E(HARM)=263.352 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=14.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14355 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13287.127 grad(E)=2.645 E(BOND)=329.603 E(ANGL)=212.698 | | E(DIHE)=668.012 E(IMPR)=85.792 E(VDW )=576.958 E(ELEC)=-15176.215 | | E(HARM)=0.000 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=14.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13295.667 grad(E)=1.968 E(BOND)=322.107 E(ANGL)=210.872 | | E(DIHE)=667.828 E(IMPR)=86.156 E(VDW )=576.829 E(ELEC)=-15175.247 | | E(HARM)=0.007 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13304.247 grad(E)=2.065 E(BOND)=314.623 E(ANGL)=207.681 | | E(DIHE)=667.388 E(IMPR)=87.060 E(VDW )=576.558 E(ELEC)=-15172.899 | | E(HARM)=0.079 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=14.137 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13319.898 grad(E)=1.532 E(BOND)=300.531 E(ANGL)=204.694 | | E(DIHE)=667.186 E(IMPR)=88.115 E(VDW )=575.981 E(ELEC)=-15171.322 | | E(HARM)=0.212 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=13.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-13325.111 grad(E)=2.260 E(BOND)=294.465 E(ANGL)=203.518 | | E(DIHE)=666.994 E(IMPR)=89.269 E(VDW )=575.518 E(ELEC)=-15169.753 | | E(HARM)=0.471 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=13.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13349.680 grad(E)=2.185 E(BOND)=281.446 E(ANGL)=202.889 | | E(DIHE)=666.476 E(IMPR)=92.578 E(VDW )=573.986 E(ELEC)=-15182.226 | | E(HARM)=1.401 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=12.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13350.424 grad(E)=2.594 E(BOND)=281.685 E(ANGL)=203.808 | | E(DIHE)=666.376 E(IMPR)=93.360 E(VDW )=573.744 E(ELEC)=-15184.818 | | E(HARM)=1.681 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=12.740 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13377.656 grad(E)=2.188 E(BOND)=281.252 E(ANGL)=209.879 | | E(DIHE)=664.953 E(IMPR)=98.233 E(VDW )=570.553 E(ELEC)=-15220.184 | | E(HARM)=3.902 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=11.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13377.833 grad(E)=2.364 E(BOND)=282.626 E(ANGL)=210.963 | | E(DIHE)=664.835 E(IMPR)=98.716 E(VDW )=570.326 E(ELEC)=-15223.272 | | E(HARM)=4.154 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=11.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13401.504 grad(E)=2.102 E(BOND)=296.668 E(ANGL)=213.625 | | E(DIHE)=663.792 E(IMPR)=102.863 E(VDW )=570.264 E(ELEC)=-15268.758 | | E(HARM)=7.024 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=11.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13401.544 grad(E)=2.189 E(BOND)=297.988 E(ANGL)=213.920 | | E(DIHE)=663.748 E(IMPR)=103.054 E(VDW )=570.279 E(ELEC)=-15270.701 | | E(HARM)=7.171 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=11.248 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13423.378 grad(E)=2.213 E(BOND)=318.218 E(ANGL)=216.551 | | E(DIHE)=662.825 E(IMPR)=104.904 E(VDW )=574.387 E(ELEC)=-15322.815 | | E(HARM)=10.528 E(CDIH)=1.191 E(NCS )=0.000 E(NOE )=10.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13423.487 grad(E)=2.375 E(BOND)=320.956 E(ANGL)=216.992 | | E(DIHE)=662.756 E(IMPR)=105.058 E(VDW )=574.723 E(ELEC)=-15326.785 | | E(HARM)=10.824 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=10.804 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13446.485 grad(E)=2.235 E(BOND)=336.777 E(ANGL)=220.222 | | E(DIHE)=660.980 E(IMPR)=105.217 E(VDW )=580.533 E(ELEC)=-15377.623 | | E(HARM)=15.595 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=10.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13446.552 grad(E)=2.359 E(BOND)=338.643 E(ANGL)=220.610 | | E(DIHE)=660.879 E(IMPR)=105.234 E(VDW )=580.884 E(ELEC)=-15380.541 | | E(HARM)=15.909 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=10.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13474.122 grad(E)=2.357 E(BOND)=340.056 E(ANGL)=220.642 | | E(DIHE)=659.560 E(IMPR)=104.112 E(VDW )=586.862 E(ELEC)=-15419.250 | | E(HARM)=22.034 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=10.164 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-13475.433 grad(E)=2.923 E(BOND)=344.922 E(ANGL)=221.855 | | E(DIHE)=659.211 E(IMPR)=103.866 E(VDW )=588.587 E(ELEC)=-15429.792 | | E(HARM)=23.961 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=10.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13510.184 grad(E)=2.382 E(BOND)=336.008 E(ANGL)=222.054 | | E(DIHE)=658.157 E(IMPR)=101.969 E(VDW )=598.482 E(ELEC)=-15473.440 | | E(HARM)=34.021 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=10.220 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13511.694 grad(E)=2.881 E(BOND)=338.801 E(ANGL)=223.721 | | E(DIHE)=657.901 E(IMPR)=101.622 E(VDW )=601.172 E(ELEC)=-15484.745 | | E(HARM)=37.020 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=10.273 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13546.760 grad(E)=2.974 E(BOND)=322.086 E(ANGL)=224.708 | | E(DIHE)=656.296 E(IMPR)=100.296 E(VDW )=614.671 E(ELEC)=-15530.787 | | E(HARM)=52.794 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=10.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13546.760 grad(E)=2.972 E(BOND)=322.079 E(ANGL)=224.703 | | E(DIHE)=656.298 E(IMPR)=100.296 E(VDW )=614.659 E(ELEC)=-15530.751 | | E(HARM)=52.780 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=10.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13584.111 grad(E)=2.751 E(BOND)=305.228 E(ANGL)=220.615 | | E(DIHE)=654.884 E(IMPR)=99.168 E(VDW )=628.258 E(ELEC)=-15576.515 | | E(HARM)=71.162 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=11.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13584.272 grad(E)=2.928 E(BOND)=305.878 E(ANGL)=220.721 | | E(DIHE)=654.788 E(IMPR)=99.121 E(VDW )=629.262 E(ELEC)=-15579.760 | | E(HARM)=72.591 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=11.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13616.801 grad(E)=3.018 E(BOND)=306.849 E(ANGL)=213.667 | | E(DIHE)=654.100 E(IMPR)=98.098 E(VDW )=646.267 E(ELEC)=-15643.098 | | E(HARM)=93.901 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=12.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-13617.115 grad(E)=2.748 E(BOND)=304.395 E(ANGL)=213.707 | | E(DIHE)=654.158 E(IMPR)=98.161 E(VDW )=644.691 E(ELEC)=-15637.420 | | E(HARM)=91.847 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=12.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13650.793 grad(E)=2.302 E(BOND)=312.892 E(ANGL)=208.690 | | E(DIHE)=653.366 E(IMPR)=97.987 E(VDW )=656.154 E(ELEC)=-15703.555 | | E(HARM)=109.945 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=12.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-13651.999 grad(E)=2.722 E(BOND)=319.205 E(ANGL)=209.097 | | E(DIHE)=653.195 E(IMPR)=98.021 E(VDW )=658.915 E(ELEC)=-15718.758 | | E(HARM)=114.418 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=12.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-13668.347 grad(E)=3.553 E(BOND)=352.624 E(ANGL)=209.257 | | E(DIHE)=652.416 E(IMPR)=98.355 E(VDW )=669.708 E(ELEC)=-15803.093 | | E(HARM)=137.263 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=13.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0002 ----------------------- | Etotal =-13674.211 grad(E)=2.246 E(BOND)=332.636 E(ANGL)=207.275 | | E(DIHE)=652.665 E(IMPR)=98.123 E(VDW )=665.863 E(ELEC)=-15774.400 | | E(HARM)=129.148 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=13.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-13692.500 grad(E)=1.813 E(BOND)=339.876 E(ANGL)=206.469 | | E(DIHE)=652.363 E(IMPR)=97.653 E(VDW )=668.931 E(ELEC)=-15810.154 | | E(HARM)=137.747 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=13.251 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-13693.931 grad(E)=2.243 E(BOND)=346.619 E(ANGL)=207.026 | | E(DIHE)=652.259 E(IMPR)=97.550 E(VDW )=670.148 E(ELEC)=-15823.362 | | E(HARM)=141.063 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=13.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13714.124 grad(E)=2.268 E(BOND)=349.707 E(ANGL)=214.102 | | E(DIHE)=651.123 E(IMPR)=96.152 E(VDW )=673.621 E(ELEC)=-15865.718 | | E(HARM)=151.832 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=13.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13714.152 grad(E)=2.345 E(BOND)=350.369 E(ANGL)=214.532 | | E(DIHE)=651.080 E(IMPR)=96.111 E(VDW )=673.770 E(ELEC)=-15867.371 | | E(HARM)=152.273 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=13.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13736.573 grad(E)=2.041 E(BOND)=334.301 E(ANGL)=221.286 | | E(DIHE)=649.752 E(IMPR)=95.045 E(VDW )=679.465 E(ELEC)=-15894.269 | | E(HARM)=162.646 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=13.364 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13736.837 grad(E)=2.234 E(BOND)=334.032 E(ANGL)=222.666 | | E(DIHE)=649.597 E(IMPR)=94.968 E(VDW )=680.209 E(ELEC)=-15897.534 | | E(HARM)=163.981 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=13.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13750.626 grad(E)=2.741 E(BOND)=321.958 E(ANGL)=232.133 | | E(DIHE)=648.570 E(IMPR)=94.326 E(VDW )=684.428 E(ELEC)=-15920.029 | | E(HARM)=173.486 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=12.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0002 ----------------------- | Etotal =-13752.179 grad(E)=2.091 E(BOND)=321.087 E(ANGL)=229.077 | | E(DIHE)=648.812 E(IMPR)=94.414 E(VDW )=683.325 E(ELEC)=-15914.590 | | E(HARM)=171.082 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=12.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13769.054 grad(E)=1.803 E(BOND)=316.742 E(ANGL)=234.187 | | E(DIHE)=647.827 E(IMPR)=94.481 E(VDW )=682.784 E(ELEC)=-15934.854 | | E(HARM)=176.005 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=12.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-13770.491 grad(E)=2.254 E(BOND)=318.814 E(ANGL)=237.090 | | E(DIHE)=647.453 E(IMPR)=94.589 E(VDW )=682.691 E(ELEC)=-15942.755 | | E(HARM)=178.054 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=12.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13789.566 grad(E)=2.067 E(BOND)=323.313 E(ANGL)=241.381 | | E(DIHE)=645.979 E(IMPR)=95.380 E(VDW )=681.380 E(ELEC)=-15973.528 | | E(HARM)=183.938 E(CDIH)=1.060 E(NCS )=0.000 E(NOE )=11.530 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4785 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4785 atoms have been selected out of 4785 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1885 atoms have been selected out of 4785 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.03448 17.26912 -15.46896 velocity [A/ps] : 0.00642 -0.00971 -0.01036 ang. mom. [amu A/ps] : -73771.11885 4553.62285 178209.45881 kin. ener. [Kcal/mol] : 0.06944 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.03448 17.26912 -15.46896 velocity [A/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)=-12587.816 E(kin)=1385.688 temperature=97.152 | | Etotal =-13973.504 grad(E)=2.170 E(BOND)=323.313 E(ANGL)=241.381 | | E(DIHE)=645.979 E(IMPR)=95.380 E(VDW )=681.380 E(ELEC)=-15973.528 | | E(HARM)=0.000 E(CDIH)=1.060 E(NCS )=0.000 E(NOE )=11.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11245.228 E(kin)=1260.280 temperature=88.360 | | Etotal =-12505.509 grad(E)=16.486 E(BOND)=761.331 E(ANGL)=564.975 | | E(DIHE)=643.313 E(IMPR)=124.376 E(VDW )=670.914 E(ELEC)=-15767.507 | | E(HARM)=479.225 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=14.830 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11743.219 E(kin)=1210.852 temperature=84.894 | | Etotal =-12954.071 grad(E)=13.682 E(BOND)=601.084 E(ANGL)=466.099 | | E(DIHE)=643.313 E(IMPR)=113.089 E(VDW )=712.117 E(ELEC)=-15864.354 | | E(HARM)=357.323 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=14.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=423.089 E(kin)=146.342 temperature=10.260 | | Etotal =341.340 grad(E)=2.413 E(BOND)=77.193 E(ANGL)=77.422 | | E(DIHE)=1.588 E(IMPR)=6.790 E(VDW )=26.697 E(ELEC)=81.213 | | E(HARM)=163.143 E(CDIH)=0.705 E(NCS )=0.000 E(NOE )=1.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11413.862 E(kin)=1439.881 temperature=100.952 | | Etotal =-12853.742 grad(E)=15.962 E(BOND)=599.303 E(ANGL)=539.828 | | E(DIHE)=636.296 E(IMPR)=127.370 E(VDW )=747.546 E(ELEC)=-15982.233 | | E(HARM)=459.488 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=15.672 | | 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)=-11301.341 E(kin)=1460.935 temperature=102.428 | | Etotal =-12762.275 grad(E)=14.967 E(BOND)=641.540 E(ANGL)=530.056 | | E(DIHE)=639.266 E(IMPR)=129.190 E(VDW )=700.164 E(ELEC)=-15902.080 | | E(HARM)=482.463 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=13.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.198 E(kin)=100.092 temperature=7.018 | | Etotal =118.999 grad(E)=1.643 E(BOND)=67.823 E(ANGL)=54.085 | | E(DIHE)=1.604 E(IMPR)=3.324 E(VDW )=24.261 E(ELEC)=80.660 | | E(HARM)=14.520 E(CDIH)=0.532 E(NCS )=0.000 E(NOE )=0.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11522.280 E(kin)=1335.894 temperature=93.661 | | Etotal =-12858.173 grad(E)=14.324 E(BOND)=621.312 E(ANGL)=498.078 | | E(DIHE)=641.290 E(IMPR)=121.139 E(VDW )=706.140 E(ELEC)=-15883.217 | | E(HARM)=419.893 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=14.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=374.500 E(kin)=177.066 temperature=12.414 | | Etotal =273.008 grad(E)=2.162 E(BOND)=75.422 E(ANGL)=74.042 | | E(DIHE)=2.578 E(IMPR)=9.664 E(VDW )=26.199 E(ELEC)=83.106 | | E(HARM)=131.637 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=1.082 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11427.630 E(kin)=1480.033 temperature=103.767 | | Etotal =-12907.663 grad(E)=13.655 E(BOND)=587.642 E(ANGL)=454.437 | | E(DIHE)=644.155 E(IMPR)=124.854 E(VDW )=681.011 E(ELEC)=-15853.932 | | E(HARM)=436.487 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=15.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11439.020 E(kin)=1429.698 temperature=100.238 | | Etotal =-12868.718 grad(E)=14.506 E(BOND)=622.123 E(ANGL)=500.639 | | E(DIHE)=639.611 E(IMPR)=121.243 E(VDW )=719.929 E(ELEC)=-15917.871 | | E(HARM)=428.844 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=13.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.345 E(kin)=81.509 temperature=5.715 | | Etotal =78.819 grad(E)=1.330 E(BOND)=61.591 E(ANGL)=37.828 | | E(DIHE)=2.266 E(IMPR)=2.736 E(VDW )=17.122 E(ELEC)=35.589 | | E(HARM)=12.385 E(CDIH)=0.932 E(NCS )=0.000 E(NOE )=1.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11494.526 E(kin)=1367.162 temperature=95.853 | | Etotal =-12861.688 grad(E)=14.385 E(BOND)=621.582 E(ANGL)=498.931 | | E(DIHE)=640.730 E(IMPR)=121.174 E(VDW )=710.736 E(ELEC)=-15894.768 | | E(HARM)=422.877 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=14.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=308.398 E(kin)=158.340 temperature=11.101 | | Etotal =227.562 grad(E)=1.927 E(BOND)=71.112 E(ANGL)=64.291 | | E(DIHE)=2.601 E(IMPR)=8.047 E(VDW )=24.445 E(ELEC)=72.756 | | E(HARM)=107.801 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=1.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11467.256 E(kin)=1376.974 temperature=96.541 | | Etotal =-12844.231 grad(E)=14.891 E(BOND)=643.507 E(ANGL)=503.363 | | E(DIHE)=648.770 E(IMPR)=120.844 E(VDW )=717.511 E(ELEC)=-15895.563 | | E(HARM)=399.380 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=14.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11435.205 E(kin)=1432.201 temperature=100.413 | | Etotal =-12867.407 grad(E)=14.565 E(BOND)=616.745 E(ANGL)=490.556 | | E(DIHE)=647.797 E(IMPR)=124.406 E(VDW )=707.647 E(ELEC)=-15895.837 | | E(HARM)=424.376 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=13.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.604 E(kin)=56.571 temperature=3.966 | | Etotal =55.605 grad(E)=0.762 E(BOND)=44.180 E(ANGL)=22.931 | | E(DIHE)=2.561 E(IMPR)=2.037 E(VDW )=25.240 E(ELEC)=26.173 | | E(HARM)=20.496 E(CDIH)=0.530 E(NCS )=0.000 E(NOE )=0.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11479.696 E(kin)=1383.422 temperature=96.993 | | Etotal =-12863.118 grad(E)=14.430 E(BOND)=620.373 E(ANGL)=496.838 | | E(DIHE)=642.497 E(IMPR)=121.982 E(VDW )=709.964 E(ELEC)=-15895.035 | | E(HARM)=423.252 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=14.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=268.399 E(kin)=142.818 temperature=10.013 | | Etotal =199.041 grad(E)=1.713 E(BOND)=65.460 E(ANGL)=56.961 | | E(DIHE)=4.010 E(IMPR)=7.181 E(VDW )=24.682 E(ELEC)=64.355 | | E(HARM)=93.922 E(CDIH)=0.717 E(NCS )=0.000 E(NOE )=1.125 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.03363 17.26726 -15.47032 velocity [A/ps] : -0.03724 0.00162 -0.01908 ang. mom. [amu A/ps] : 38386.77416 -88998.34329 85848.30215 kin. ener. [Kcal/mol] : 0.50121 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: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1885 atoms have been selected out of 4785 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.03363 17.26726 -15.47032 velocity [A/ps] : 0.03154 0.00907 0.01380 ang. mom. [amu A/ps] :-223021.29754 71132.30059 -18592.98639 kin. ener. [Kcal/mol] : 0.36233 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.03363 17.26726 -15.47032 velocity [A/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)=-10389.291 E(kin)=2854.319 temperature=200.120 | | Etotal =-13243.610 grad(E)=14.589 E(BOND)=643.507 E(ANGL)=503.363 | | E(DIHE)=648.770 E(IMPR)=120.844 E(VDW )=717.511 E(ELEC)=-15895.563 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=14.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8535.768 E(kin)=2709.083 temperature=189.937 | | Etotal =-11244.851 grad(E)=23.327 E(BOND)=1220.244 E(ANGL)=875.946 | | E(DIHE)=648.137 E(IMPR)=142.789 E(VDW )=675.053 E(ELEC)=-15669.564 | | E(HARM)=836.486 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=21.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9248.878 E(kin)=2550.042 temperature=178.786 | | Etotal =-11798.920 grad(E)=21.302 E(BOND)=1024.772 E(ANGL)=783.476 | | E(DIHE)=650.256 E(IMPR)=132.043 E(VDW )=750.386 E(ELEC)=-15820.345 | | E(HARM)=656.539 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=18.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=600.824 E(kin)=184.068 temperature=12.905 | | Etotal =495.277 grad(E)=1.777 E(BOND)=106.131 E(ANGL)=90.223 | | E(DIHE)=5.175 E(IMPR)=7.749 E(VDW )=47.300 E(ELEC)=102.734 | | E(HARM)=281.311 E(CDIH)=1.628 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 | ------------------------------------------------------------------------------- NBONDS: found 464979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8575.772 E(kin)=2877.461 temperature=201.742 | | Etotal =-11453.232 grad(E)=23.544 E(BOND)=1052.832 E(ANGL)=922.792 | | E(DIHE)=648.107 E(IMPR)=136.573 E(VDW )=811.621 E(ELEC)=-15837.373 | | E(HARM)=781.670 E(CDIH)=8.540 E(NCS )=0.000 E(NOE )=22.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8538.598 E(kin)=2865.167 temperature=200.880 | | Etotal =-11403.765 grad(E)=22.802 E(BOND)=1116.510 E(ANGL)=876.362 | | E(DIHE)=647.595 E(IMPR)=140.537 E(VDW )=734.205 E(ELEC)=-15751.206 | | E(HARM)=809.984 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=17.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.775 E(kin)=95.890 temperature=6.723 | | Etotal =95.248 grad(E)=1.013 E(BOND)=67.910 E(ANGL)=53.576 | | E(DIHE)=1.981 E(IMPR)=2.217 E(VDW )=41.103 E(ELEC)=65.324 | | E(HARM)=17.850 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=3.616 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8893.738 E(kin)=2707.605 temperature=189.833 | | Etotal =-11601.343 grad(E)=22.052 E(BOND)=1070.641 E(ANGL)=829.919 | | E(DIHE)=648.926 E(IMPR)=136.290 E(VDW )=742.296 E(ELEC)=-15785.775 | | E(HARM)=733.261 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=17.883 | | 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)=553.909 E(kin)=215.323 temperature=15.097 | | Etotal =407.704 grad(E)=1.629 E(BOND)=100.208 E(ANGL)=87.534 | | E(DIHE)=4.138 E(IMPR)=7.108 E(VDW )=45.042 E(ELEC)=92.767 | | E(HARM)=213.574 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=3.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8555.614 E(kin)=2851.371 temperature=199.913 | | Etotal =-11406.985 grad(E)=22.581 E(BOND)=1098.058 E(ANGL)=860.204 | | E(DIHE)=652.395 E(IMPR)=130.776 E(VDW )=700.680 E(ELEC)=-15635.172 | | E(HARM)=761.238 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=20.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8591.278 E(kin)=2847.765 temperature=199.660 | | Etotal =-11439.043 grad(E)=22.652 E(BOND)=1105.566 E(ANGL)=850.595 | | E(DIHE)=648.465 E(IMPR)=130.500 E(VDW )=753.421 E(ELEC)=-15711.488 | | E(HARM)=759.675 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=19.519 | | 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)=19.537 E(kin)=82.906 temperature=5.813 | | Etotal =82.751 grad(E)=0.828 E(BOND)=66.567 E(ANGL)=41.848 | | E(DIHE)=2.127 E(IMPR)=4.066 E(VDW )=36.468 E(ELEC)=58.913 | | E(HARM)=9.295 E(CDIH)=1.549 E(NCS )=0.000 E(NOE )=2.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8792.918 E(kin)=2754.325 temperature=193.109 | | Etotal =-11547.243 grad(E)=22.252 E(BOND)=1082.283 E(ANGL)=836.811 | | E(DIHE)=648.772 E(IMPR)=134.360 E(VDW )=746.004 E(ELEC)=-15761.013 | | E(HARM)=742.066 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=18.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=474.341 E(kin)=193.819 temperature=13.589 | | Etotal =344.893 grad(E)=1.442 E(BOND)=91.884 E(ANGL)=76.072 | | E(DIHE)=3.601 E(IMPR)=6.829 E(VDW )=42.701 E(ELEC)=90.114 | | E(HARM)=174.908 E(CDIH)=1.656 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 | ------------------------------------------------------------------------------- NBONDS: found 464452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8679.763 E(kin)=2947.513 temperature=206.654 | | Etotal =-11627.276 grad(E)=21.651 E(BOND)=1035.092 E(ANGL)=807.956 | | E(DIHE)=651.102 E(IMPR)=131.236 E(VDW )=756.186 E(ELEC)=-15720.135 | | E(HARM)=686.177 E(CDIH)=6.280 E(NCS )=0.000 E(NOE )=18.830 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8594.446 E(kin)=2875.910 temperature=201.633 | | Etotal =-11470.356 grad(E)=22.647 E(BOND)=1099.127 E(ANGL)=849.216 | | E(DIHE)=651.951 E(IMPR)=134.983 E(VDW )=730.441 E(ELEC)=-15704.169 | | E(HARM)=745.407 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=17.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.105 E(kin)=62.917 temperature=4.411 | | Etotal =76.407 grad(E)=0.596 E(BOND)=53.236 E(ANGL)=32.183 | | E(DIHE)=1.222 E(IMPR)=2.159 E(VDW )=18.115 E(ELEC)=39.056 | | E(HARM)=28.397 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=1.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8743.300 E(kin)=2784.721 temperature=195.240 | | Etotal =-11528.021 grad(E)=22.350 E(BOND)=1086.494 E(ANGL)=839.912 | | E(DIHE)=649.567 E(IMPR)=134.516 E(VDW )=742.113 E(ELEC)=-15746.802 | | E(HARM)=742.901 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=18.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=420.052 E(kin)=178.706 temperature=12.529 | | Etotal =302.954 grad(E)=1.295 E(BOND)=84.224 E(ANGL)=68.029 | | E(DIHE)=3.464 E(IMPR)=6.018 E(VDW )=38.665 E(ELEC)=84.128 | | E(HARM)=152.146 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=2.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.03497 17.26883 -15.47169 velocity [A/ps] : -0.03866 -0.00499 -0.01678 ang. mom. [amu A/ps] : 65631.83678 32502.83244 137312.22120 kin. ener. [Kcal/mol] : 0.51482 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: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1885 atoms have been selected out of 4785 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.03497 17.26883 -15.47169 velocity [A/ps] : -0.01194 0.01747 -0.02844 ang. mom. [amu A/ps] : 4807.99356-238379.46161 131636.04484 kin. ener. [Kcal/mol] : 0.35931 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.03497 17.26883 -15.47169 velocity [A/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)=-7974.698 E(kin)=4338.756 temperature=304.195 | | Etotal =-12313.454 grad(E)=21.246 E(BOND)=1035.092 E(ANGL)=807.956 | | E(DIHE)=651.102 E(IMPR)=131.236 E(VDW )=756.186 E(ELEC)=-15720.135 | | E(HARM)=0.000 E(CDIH)=6.280 E(NCS )=0.000 E(NOE )=18.830 | | 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 465108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5571.219 E(kin)=4114.010 temperature=288.438 | | Etotal =-9685.228 grad(E)=29.768 E(BOND)=1654.725 E(ANGL)=1296.103 | | E(DIHE)=651.307 E(IMPR)=156.422 E(VDW )=609.615 E(ELEC)=-15327.729 | | E(HARM)=1240.240 E(CDIH)=10.888 E(NCS )=0.000 E(NOE )=23.200 | | 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)=-6575.266 E(kin)=3885.368 temperature=272.408 | | Etotal =-10460.634 grad(E)=27.385 E(BOND)=1464.040 E(ANGL)=1117.074 | | E(DIHE)=650.177 E(IMPR)=142.144 E(VDW )=736.398 E(ELEC)=-15563.206 | | E(HARM)=964.713 E(CDIH)=7.670 E(NCS )=0.000 E(NOE )=20.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=793.160 E(kin)=204.485 temperature=14.337 | | Etotal =692.720 grad(E)=1.830 E(BOND)=124.044 E(ANGL)=117.308 | | E(DIHE)=1.400 E(IMPR)=6.890 E(VDW )=80.260 E(ELEC)=163.502 | | E(HARM)=417.317 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=1.805 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5608.619 E(kin)=4276.187 temperature=299.808 | | Etotal =-9884.806 grad(E)=30.012 E(BOND)=1632.506 E(ANGL)=1282.182 | | E(DIHE)=650.466 E(IMPR)=152.048 E(VDW )=859.450 E(ELEC)=-15602.311 | | E(HARM)=1106.321 E(CDIH)=7.450 E(NCS )=0.000 E(NOE )=27.083 | | 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)=-5587.345 E(kin)=4290.262 temperature=300.795 | | Etotal =-9877.607 grad(E)=29.091 E(BOND)=1613.086 E(ANGL)=1232.976 | | E(DIHE)=652.717 E(IMPR)=150.132 E(VDW )=744.166 E(ELEC)=-15416.035 | | E(HARM)=1116.264 E(CDIH)=6.878 E(NCS )=0.000 E(NOE )=22.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.899 E(kin)=104.988 temperature=7.361 | | Etotal =104.828 grad(E)=1.059 E(BOND)=76.262 E(ANGL)=63.733 | | E(DIHE)=3.192 E(IMPR)=4.703 E(VDW )=69.908 E(ELEC)=78.729 | | E(HARM)=30.326 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=2.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6081.306 E(kin)=4087.815 temperature=286.601 | | Etotal =-10169.121 grad(E)=28.238 E(BOND)=1538.563 E(ANGL)=1175.025 | | E(DIHE)=651.447 E(IMPR)=146.138 E(VDW )=740.282 E(ELEC)=-15489.620 | | E(HARM)=1040.489 E(CDIH)=7.274 E(NCS )=0.000 E(NOE )=21.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=747.536 E(kin)=259.621 temperature=18.202 | | Etotal =574.808 grad(E)=1.721 E(BOND)=127.103 E(ANGL)=110.770 | | E(DIHE)=2.772 E(IMPR)=7.124 E(VDW )=75.363 E(ELEC)=147.920 | | E(HARM)=305.415 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=2.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5702.843 E(kin)=4294.819 temperature=301.115 | | Etotal =-9997.663 grad(E)=28.478 E(BOND)=1584.471 E(ANGL)=1169.600 | | E(DIHE)=654.691 E(IMPR)=151.867 E(VDW )=742.598 E(ELEC)=-15421.370 | | E(HARM)=1089.843 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=22.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5705.205 E(kin)=4293.176 temperature=301.000 | | Etotal =-9998.381 grad(E)=28.857 E(BOND)=1586.572 E(ANGL)=1206.808 | | E(DIHE)=655.263 E(IMPR)=148.173 E(VDW )=761.932 E(ELEC)=-15467.169 | | E(HARM)=1080.326 E(CDIH)=7.535 E(NCS )=0.000 E(NOE )=22.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.583 E(kin)=83.306 temperature=5.841 | | Etotal =80.157 grad(E)=0.748 E(BOND)=65.599 E(ANGL)=53.206 | | E(DIHE)=2.565 E(IMPR)=6.180 E(VDW )=51.427 E(ELEC)=66.890 | | E(HARM)=9.041 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=3.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5955.939 E(kin)=4156.269 temperature=291.401 | | Etotal =-10112.207 grad(E)=28.444 E(BOND)=1554.566 E(ANGL)=1185.619 | | E(DIHE)=652.719 E(IMPR)=146.816 E(VDW )=747.498 E(ELEC)=-15482.137 | | E(HARM)=1053.768 E(CDIH)=7.361 E(NCS )=0.000 E(NOE )=21.582 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=635.940 E(kin)=237.951 temperature=16.683 | | Etotal =478.424 grad(E)=1.499 E(BOND)=112.768 E(ANGL)=96.685 | | E(DIHE)=3.249 E(IMPR)=6.891 E(VDW )=69.081 E(ELEC)=127.241 | | E(HARM)=250.131 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=3.038 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5758.841 E(kin)=4426.753 temperature=310.365 | | Etotal =-10185.593 grad(E)=27.552 E(BOND)=1509.442 E(ANGL)=1134.494 | | E(DIHE)=656.590 E(IMPR)=151.024 E(VDW )=773.429 E(ELEC)=-15447.366 | | E(HARM)=1010.542 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=23.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5704.713 E(kin)=4291.970 temperature=300.915 | | Etotal =-9996.683 grad(E)=28.855 E(BOND)=1585.898 E(ANGL)=1184.872 | | E(DIHE)=657.175 E(IMPR)=152.354 E(VDW )=753.931 E(ELEC)=-15441.151 | | E(HARM)=1080.043 E(CDIH)=8.231 E(NCS )=0.000 E(NOE )=21.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.733 E(kin)=77.789 temperature=5.454 | | Etotal =83.239 grad(E)=0.838 E(BOND)=64.731 E(ANGL)=46.219 | | E(DIHE)=1.442 E(IMPR)=3.799 E(VDW )=8.049 E(ELEC)=39.432 | | E(HARM)=35.264 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=2.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5893.132 E(kin)=4190.194 temperature=293.779 | | Etotal =-10083.326 grad(E)=28.547 E(BOND)=1562.399 E(ANGL)=1185.433 | | E(DIHE)=653.833 E(IMPR)=148.201 E(VDW )=749.107 E(ELEC)=-15471.890 | | E(HARM)=1060.336 E(CDIH)=7.579 E(NCS )=0.000 E(NOE )=21.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=561.444 E(kin)=217.787 temperature=15.269 | | Etotal =419.407 grad(E)=1.376 E(BOND)=103.774 E(ANGL)=86.863 | | E(DIHE)=3.487 E(IMPR)=6.706 E(VDW )=60.025 E(ELEC)=113.342 | | E(HARM)=217.634 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=2.902 | | 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] : 20.03514 17.27006 -15.47158 velocity [A/ps] : -0.02019 0.00241 -0.01044 ang. mom. [amu A/ps] : 5892.49094-139527.95011 -76526.23849 kin. ener. [Kcal/mol] : 0.14933 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: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1885 atoms have been selected out of 4785 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.03514 17.27006 -15.47158 velocity [A/ps] : 0.03265 -0.00035 0.04413 ang. mom. [amu A/ps] : 204945.70799-102323.67257-246339.77692 kin. ener. [Kcal/mol] : 0.86150 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.03514 17.27006 -15.47158 velocity [A/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)=-5488.986 E(kin)=5707.149 temperature=400.135 | | Etotal =-11196.135 grad(E)=27.085 E(BOND)=1509.442 E(ANGL)=1134.494 | | E(DIHE)=656.590 E(IMPR)=151.024 E(VDW )=773.429 E(ELEC)=-15447.366 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=23.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2641.627 E(kin)=5549.711 temperature=389.097 | | Etotal =-8191.338 grad(E)=34.714 E(BOND)=2196.099 E(ANGL)=1561.270 | | E(DIHE)=659.243 E(IMPR)=163.836 E(VDW )=624.446 E(ELEC)=-14945.752 | | E(HARM)=1511.026 E(CDIH)=9.586 E(NCS )=0.000 E(NOE )=28.908 | | 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)=-3851.496 E(kin)=5238.301 temperature=367.263 | | Etotal =-9089.797 grad(E)=32.577 E(BOND)=1955.160 E(ANGL)=1420.065 | | E(DIHE)=656.671 E(IMPR)=155.365 E(VDW )=721.832 E(ELEC)=-15212.753 | | E(HARM)=1180.086 E(CDIH)=8.347 E(NCS )=0.000 E(NOE )=25.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=945.285 E(kin)=220.314 temperature=15.446 | | Etotal =834.174 grad(E)=1.640 E(BOND)=155.858 E(ANGL)=114.311 | | E(DIHE)=2.032 E(IMPR)=5.024 E(VDW )=78.086 E(ELEC)=180.917 | | E(HARM)=512.369 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=4.863 | | 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 465643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2680.465 E(kin)=5681.027 temperature=398.303 | | Etotal =-8361.492 grad(E)=35.187 E(BOND)=2168.314 E(ANGL)=1639.409 | | E(DIHE)=650.921 E(IMPR)=183.030 E(VDW )=845.744 E(ELEC)=-15280.002 | | E(HARM)=1400.387 E(CDIH)=7.798 E(NCS )=0.000 E(NOE )=22.908 | | 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)=-2633.917 E(kin)=5717.436 temperature=400.856 | | Etotal =-8351.353 grad(E)=34.412 E(BOND)=2141.077 E(ANGL)=1576.139 | | E(DIHE)=654.050 E(IMPR)=171.671 E(VDW )=697.392 E(ELEC)=-15045.010 | | E(HARM)=1419.063 E(CDIH)=9.741 E(NCS )=0.000 E(NOE )=24.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.969 E(kin)=81.972 temperature=5.747 | | Etotal =86.056 grad(E)=0.681 E(BOND)=71.243 E(ANGL)=59.862 | | E(DIHE)=4.394 E(IMPR)=6.348 E(VDW )=75.237 E(ELEC)=120.786 | | E(HARM)=27.845 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=2.769 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3242.707 E(kin)=5477.868 temperature=384.060 | | Etotal =-8720.575 grad(E)=33.494 E(BOND)=2048.118 E(ANGL)=1498.102 | | E(DIHE)=655.361 E(IMPR)=163.518 E(VDW )=709.612 E(ELEC)=-15128.881 | | E(HARM)=1299.574 E(CDIH)=9.044 E(NCS )=0.000 E(NOE )=24.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=904.251 E(kin)=291.584 temperature=20.443 | | Etotal =698.535 grad(E)=1.555 E(BOND)=152.725 E(ANGL)=120.063 | | E(DIHE)=3.666 E(IMPR)=9.962 E(VDW )=77.643 E(ELEC)=175.199 | | E(HARM)=382.003 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=3.983 | | 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 465960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2744.766 E(kin)=5689.753 temperature=398.915 | | Etotal =-8434.518 grad(E)=34.246 E(BOND)=2118.492 E(ANGL)=1534.155 | | E(DIHE)=646.230 E(IMPR)=164.618 E(VDW )=759.584 E(ELEC)=-15038.471 | | E(HARM)=1345.089 E(CDIH)=10.485 E(NCS )=0.000 E(NOE )=25.301 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2749.401 E(kin)=5713.616 temperature=400.588 | | Etotal =-8463.018 grad(E)=34.166 E(BOND)=2111.962 E(ANGL)=1534.678 | | E(DIHE)=647.790 E(IMPR)=163.582 E(VDW )=787.920 E(ELEC)=-15112.830 | | E(HARM)=1371.229 E(CDIH)=7.850 E(NCS )=0.000 E(NOE )=24.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.039 E(kin)=77.806 temperature=5.455 | | Etotal =77.388 grad(E)=0.704 E(BOND)=70.594 E(ANGL)=55.865 | | E(DIHE)=2.855 E(IMPR)=9.086 E(VDW )=32.600 E(ELEC)=67.427 | | E(HARM)=13.771 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=3.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3078.272 E(kin)=5556.451 temperature=389.569 | | Etotal =-8634.723 grad(E)=33.718 E(BOND)=2069.400 E(ANGL)=1510.294 | | E(DIHE)=652.837 E(IMPR)=163.539 E(VDW )=735.715 E(ELEC)=-15123.531 | | E(HARM)=1323.459 E(CDIH)=8.646 E(NCS )=0.000 E(NOE )=24.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=774.220 E(kin)=266.551 temperature=18.688 | | Etotal =584.840 grad(E)=1.370 E(BOND)=134.599 E(ANGL)=104.631 | | E(DIHE)=4.941 E(IMPR)=9.679 E(VDW )=75.736 E(ELEC)=148.445 | | E(HARM)=313.829 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=3.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2818.569 E(kin)=5906.473 temperature=414.110 | | Etotal =-8725.043 grad(E)=32.874 E(BOND)=1967.069 E(ANGL)=1472.849 | | E(DIHE)=646.196 E(IMPR)=175.356 E(VDW )=696.341 E(ELEC)=-15027.969 | | E(HARM)=1315.001 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=24.257 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2784.288 E(kin)=5722.435 temperature=401.207 | | Etotal =-8506.723 grad(E)=34.031 E(BOND)=2101.983 E(ANGL)=1552.643 | | E(DIHE)=642.287 E(IMPR)=170.187 E(VDW )=710.791 E(ELEC)=-15067.588 | | E(HARM)=1345.294 E(CDIH)=11.152 E(NCS )=0.000 E(NOE )=26.528 | | 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)=21.906 E(kin)=76.774 temperature=5.383 | | Etotal =79.475 grad(E)=0.680 E(BOND)=65.793 E(ANGL)=53.259 | | E(DIHE)=2.342 E(IMPR)=7.114 E(VDW )=31.747 E(ELEC)=52.115 | | E(HARM)=16.509 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=1.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3004.776 E(kin)=5597.947 temperature=392.479 | | Etotal =-8602.723 grad(E)=33.796 E(BOND)=2077.545 E(ANGL)=1520.881 | | E(DIHE)=650.200 E(IMPR)=165.201 E(VDW )=729.484 E(ELEC)=-15109.545 | | E(HARM)=1328.918 E(CDIH)=9.273 E(NCS )=0.000 E(NOE )=25.321 | | 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 200 steps ----------------------- | E(kin)+E(total)=682.560 E(kin)=244.798 temperature=17.163 | | Etotal =511.057 grad(E)=1.242 E(BOND)=121.938 E(ANGL)=96.209 | | E(DIHE)=6.368 E(IMPR)=9.550 E(VDW )=68.340 E(ELEC)=133.389 | | E(HARM)=272.073 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=3.435 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.03352 17.26983 -15.47137 velocity [A/ps] : -0.00282 -0.07719 0.05989 ang. mom. [amu A/ps] : 77199.02516-176256.95556 146975.87036 kin. ener. [Kcal/mol] : 2.73119 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: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1885 atoms have been selected out of 4785 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.03352 17.26983 -15.47137 velocity [A/ps] : -0.03069 0.01433 0.00033 ang. mom. [amu A/ps] : 82958.00821 117377.45858 68574.98503 kin. ener. [Kcal/mol] : 0.32810 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.03352 17.26983 -15.47137 velocity [A/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)=-2877.102 E(kin)=7162.942 temperature=502.202 | | Etotal =-10040.044 grad(E)=32.360 E(BOND)=1967.069 E(ANGL)=1472.849 | | E(DIHE)=646.196 E(IMPR)=175.356 E(VDW )=696.341 E(ELEC)=-15027.969 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=24.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=332.232 E(kin)=6951.563 temperature=487.382 | | Etotal =-6619.331 grad(E)=39.174 E(BOND)=2669.336 E(ANGL)=1958.980 | | E(DIHE)=651.652 E(IMPR)=189.841 E(VDW )=576.485 E(ELEC)=-14626.607 | | E(HARM)=1910.509 E(CDIH)=13.455 E(NCS )=0.000 E(NOE )=37.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1104.991 E(kin)=6603.387 temperature=462.971 | | Etotal =-7708.378 grad(E)=36.823 E(BOND)=2428.805 E(ANGL)=1767.581 | | E(DIHE)=649.473 E(IMPR)=180.323 E(VDW )=699.169 E(ELEC)=-14926.449 | | E(HARM)=1449.449 E(CDIH)=13.796 E(NCS )=0.000 E(NOE )=29.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1091.129 E(kin)=247.243 temperature=17.335 | | Etotal =1004.837 grad(E)=1.690 E(BOND)=166.006 E(ANGL)=132.681 | | E(DIHE)=5.227 E(IMPR)=5.315 E(VDW )=84.511 E(ELEC)=195.653 | | E(HARM)=646.806 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=4.193 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=178.462 E(kin)=7079.256 temperature=496.335 | | Etotal =-6900.794 grad(E)=39.046 E(BOND)=2642.133 E(ANGL)=1964.880 | | E(DIHE)=643.188 E(IMPR)=194.275 E(VDW )=695.224 E(ELEC)=-14818.892 | | E(HARM)=1745.123 E(CDIH)=12.003 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=258.287 E(kin)=7160.593 temperature=502.038 | | Etotal =-6902.306 grad(E)=38.726 E(BOND)=2658.455 E(ANGL)=1920.828 | | E(DIHE)=644.954 E(IMPR)=192.667 E(VDW )=617.889 E(ELEC)=-14687.401 | | E(HARM)=1713.314 E(CDIH)=12.678 E(NCS )=0.000 E(NOE )=24.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.737 E(kin)=72.144 temperature=5.058 | | Etotal =99.894 grad(E)=0.492 E(BOND)=97.714 E(ANGL)=56.783 | | E(DIHE)=4.508 E(IMPR)=3.324 E(VDW )=43.439 E(ELEC)=75.167 | | E(HARM)=67.614 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=6.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-423.352 E(kin)=6881.990 temperature=482.504 | | Etotal =-7305.342 grad(E)=37.775 E(BOND)=2543.630 E(ANGL)=1844.205 | | E(DIHE)=647.214 E(IMPR)=186.495 E(VDW )=658.529 E(ELEC)=-14806.925 | | E(HARM)=1581.382 E(CDIH)=13.237 E(NCS )=0.000 E(NOE )=26.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1030.987 E(kin)=332.846 temperature=23.336 | | Etotal =819.925 grad(E)=1.566 E(BOND)=178.151 E(ANGL)=127.614 | | E(DIHE)=5.378 E(IMPR)=7.599 E(VDW )=78.525 E(ELEC)=190.397 | | E(HARM)=478.405 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=5.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=191.247 E(kin)=7117.185 temperature=498.994 | | Etotal =-6925.938 grad(E)=38.949 E(BOND)=2622.286 E(ANGL)=1893.912 | | E(DIHE)=647.576 E(IMPR)=178.778 E(VDW )=680.393 E(ELEC)=-14686.972 | | E(HARM)=1693.864 E(CDIH)=14.738 E(NCS )=0.000 E(NOE )=29.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=157.230 E(kin)=7129.839 temperature=499.881 | | Etotal =-6972.609 grad(E)=38.554 E(BOND)=2627.134 E(ANGL)=1904.265 | | E(DIHE)=646.482 E(IMPR)=183.244 E(VDW )=673.785 E(ELEC)=-14753.471 | | E(HARM)=1708.834 E(CDIH)=11.200 E(NCS )=0.000 E(NOE )=25.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.463 E(kin)=61.690 temperature=4.325 | | Etotal =62.762 grad(E)=0.469 E(BOND)=64.606 E(ANGL)=43.714 | | E(DIHE)=5.142 E(IMPR)=3.782 E(VDW )=41.689 E(ELEC)=81.652 | | E(HARM)=20.110 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=3.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-229.825 E(kin)=6964.606 temperature=488.297 | | Etotal =-7194.431 grad(E)=38.035 E(BOND)=2571.465 E(ANGL)=1864.225 | | E(DIHE)=646.970 E(IMPR)=185.412 E(VDW )=663.614 E(ELEC)=-14789.107 | | E(HARM)=1623.866 E(CDIH)=12.558 E(NCS )=0.000 E(NOE )=26.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=885.216 E(kin)=297.955 temperature=20.890 | | Etotal =688.549 grad(E)=1.358 E(BOND)=155.240 E(ANGL)=110.885 | | E(DIHE)=5.312 E(IMPR)=6.754 E(VDW )=68.861 E(ELEC)=164.392 | | E(HARM)=395.380 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=5.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=153.659 E(kin)=7216.463 temperature=505.955 | | Etotal =-7062.803 grad(E)=38.131 E(BOND)=2591.369 E(ANGL)=1825.674 | | E(DIHE)=655.655 E(IMPR)=180.982 E(VDW )=640.698 E(ELEC)=-14596.848 | | E(HARM)=1588.063 E(CDIH)=17.290 E(NCS )=0.000 E(NOE )=34.314 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=144.685 E(kin)=7139.524 temperature=500.560 | | Etotal =-6994.838 grad(E)=38.561 E(BOND)=2612.748 E(ANGL)=1883.364 | | E(DIHE)=650.357 E(IMPR)=187.174 E(VDW )=652.552 E(ELEC)=-14689.919 | | E(HARM)=1665.310 E(CDIH)=14.273 E(NCS )=0.000 E(NOE )=29.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.845 E(kin)=58.313 temperature=4.088 | | Etotal =55.685 grad(E)=0.428 E(BOND)=73.960 E(ANGL)=49.519 | | E(DIHE)=5.575 E(IMPR)=6.738 E(VDW )=20.978 E(ELEC)=76.359 | | E(HARM)=38.250 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=5.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-136.197 E(kin)=7008.335 temperature=491.363 | | Etotal =-7144.533 grad(E)=38.166 E(BOND)=2581.786 E(ANGL)=1869.010 | | E(DIHE)=647.816 E(IMPR)=185.852 E(VDW )=660.849 E(ELEC)=-14764.310 | | E(HARM)=1634.227 E(CDIH)=12.986 E(NCS )=0.000 E(NOE )=27.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=783.635 E(kin)=270.499 temperature=18.965 | | Etotal =603.175 grad(E)=1.217 E(BOND)=140.576 E(ANGL)=99.516 | | E(DIHE)=5.575 E(IMPR)=6.793 E(VDW )=60.740 E(ELEC)=153.528 | | E(HARM)=343.412 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=5.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/ps] : 0.03643 -0.03111 -0.02864 ang. mom. [amu A/ps] : 94728.68311 230740.52226 152034.72007 kin. ener. [Kcal/mol] : 0.89078 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: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4785 SELRPN: 0 atoms have been selected out of 4785 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/ps] : -0.06714 0.00446 -0.02526 ang. mom. [amu A/ps] : -15517.93464 85572.07778 251731.44916 kin. ener. [Kcal/mol] : 1.47715 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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 12505 exclusions, 4287 interactions(1-4) and 8218 GB exclusions NBONDS: found 465623 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)=-302.463 E(kin)=7037.094 temperature=493.379 | | Etotal =-7339.557 grad(E)=37.650 E(BOND)=2591.369 E(ANGL)=1825.674 | | E(DIHE)=1966.964 E(IMPR)=180.982 E(VDW )=640.698 E(ELEC)=-14596.848 | | E(HARM)=0.000 E(CDIH)=17.290 E(NCS )=0.000 E(NOE )=34.314 | | 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 465687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-243.958 E(kin)=7171.802 temperature=502.823 | | Etotal =-7415.760 grad(E)=37.443 E(BOND)=2460.568 E(ANGL)=1977.992 | | E(DIHE)=1617.201 E(IMPR)=204.947 E(VDW )=605.848 E(ELEC)=-14320.486 | | E(HARM)=0.000 E(CDIH)=10.998 E(NCS )=0.000 E(NOE )=27.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-188.508 E(kin)=7126.338 temperature=499.636 | | Etotal =-7314.846 grad(E)=37.412 E(BOND)=2514.221 E(ANGL)=1964.094 | | E(DIHE)=1780.679 E(IMPR)=198.180 E(VDW )=710.334 E(ELEC)=-14530.194 | | E(HARM)=0.000 E(CDIH)=15.813 E(NCS )=0.000 E(NOE )=32.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.572 E(kin)=88.734 temperature=6.221 | | Etotal =108.748 grad(E)=0.268 E(BOND)=67.311 E(ANGL)=64.721 | | E(DIHE)=91.764 E(IMPR)=5.081 E(VDW )=62.317 E(ELEC)=97.236 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=4.816 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-574.746 E(kin)=7145.154 temperature=500.955 | | Etotal =-7719.900 grad(E)=36.986 E(BOND)=2374.340 E(ANGL)=2069.657 | | E(DIHE)=1569.030 E(IMPR)=208.840 E(VDW )=466.724 E(ELEC)=-14463.639 | | E(HARM)=0.000 E(CDIH)=10.185 E(NCS )=0.000 E(NOE )=44.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-421.501 E(kin)=7173.274 temperature=502.927 | | Etotal =-7594.775 grad(E)=37.023 E(BOND)=2455.194 E(ANGL)=2013.196 | | E(DIHE)=1579.533 E(IMPR)=212.735 E(VDW )=470.271 E(ELEC)=-14373.250 | | E(HARM)=0.000 E(CDIH)=12.354 E(NCS )=0.000 E(NOE )=35.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.302 E(kin)=64.963 temperature=4.555 | | Etotal =119.982 grad(E)=0.289 E(BOND)=76.920 E(ANGL)=31.839 | | E(DIHE)=13.475 E(IMPR)=3.165 E(VDW )=71.940 E(ELEC)=47.544 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=8.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-305.004 E(kin)=7149.806 temperature=501.281 | | Etotal =-7454.810 grad(E)=37.218 E(BOND)=2484.707 E(ANGL)=1988.645 | | E(DIHE)=1680.106 E(IMPR)=205.457 E(VDW )=590.302 E(ELEC)=-14451.722 | | E(HARM)=0.000 E(CDIH)=14.083 E(NCS )=0.000 E(NOE )=33.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.146 E(kin)=81.226 temperature=5.695 | | Etotal =180.834 grad(E)=0.340 E(BOND)=78.069 E(ANGL)=56.604 | | E(DIHE)=120.067 E(IMPR)=8.419 E(VDW )=137.612 E(ELEC)=109.615 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=7.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-730.046 E(kin)=7288.825 temperature=511.028 | | Etotal =-8018.870 grad(E)=36.257 E(BOND)=2280.379 E(ANGL)=2078.742 | | E(DIHE)=1526.673 E(IMPR)=223.818 E(VDW )=420.088 E(ELEC)=-14609.106 | | E(HARM)=0.000 E(CDIH)=26.595 E(NCS )=0.000 E(NOE )=33.941 | | 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)=-648.949 E(kin)=7152.543 temperature=501.473 | | Etotal =-7801.492 grad(E)=36.655 E(BOND)=2411.983 E(ANGL)=2051.500 | | E(DIHE)=1563.657 E(IMPR)=221.399 E(VDW )=405.816 E(ELEC)=-14508.885 | | E(HARM)=0.000 E(CDIH)=15.925 E(NCS )=0.000 E(NOE )=37.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.434 E(kin)=62.236 temperature=4.363 | | Etotal =77.265 grad(E)=0.247 E(BOND)=67.396 E(ANGL)=38.240 | | E(DIHE)=14.514 E(IMPR)=8.714 E(VDW )=27.389 E(ELEC)=51.516 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=5.188 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-419.653 E(kin)=7150.718 temperature=501.345 | | Etotal =-7570.371 grad(E)=37.030 E(BOND)=2460.466 E(ANGL)=2009.597 | | E(DIHE)=1641.290 E(IMPR)=210.771 E(VDW )=528.807 E(ELEC)=-14470.776 | | E(HARM)=0.000 E(CDIH)=14.697 E(NCS )=0.000 E(NOE )=34.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=205.298 E(kin)=75.440 temperature=5.289 | | Etotal =224.720 grad(E)=0.409 E(BOND)=82.174 E(ANGL)=59.173 | | E(DIHE)=112.669 E(IMPR)=11.360 E(VDW )=142.962 E(ELEC)=98.087 | | E(HARM)=0.000 E(CDIH)=4.404 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 471901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1030.304 E(kin)=7127.560 temperature=499.722 | | Etotal =-8157.865 grad(E)=36.369 E(BOND)=2448.636 E(ANGL)=1979.525 | | E(DIHE)=1510.066 E(IMPR)=222.542 E(VDW )=508.363 E(ELEC)=-14896.363 | | E(HARM)=0.000 E(CDIH)=14.156 E(NCS )=0.000 E(NOE )=55.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-894.641 E(kin)=7166.016 temperature=502.418 | | Etotal =-8060.656 grad(E)=36.380 E(BOND)=2385.630 E(ANGL)=2059.107 | | E(DIHE)=1504.375 E(IMPR)=230.202 E(VDW )=484.295 E(ELEC)=-14779.487 | | E(HARM)=0.000 E(CDIH)=13.875 E(NCS )=0.000 E(NOE )=41.346 | | 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)=85.014 E(kin)=60.978 temperature=4.275 | | Etotal =100.580 grad(E)=0.219 E(BOND)=75.991 E(ANGL)=41.404 | | E(DIHE)=10.110 E(IMPR)=7.421 E(VDW )=24.758 E(ELEC)=69.748 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=9.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-538.400 E(kin)=7154.543 temperature=501.613 | | Etotal =-7692.942 grad(E)=36.868 E(BOND)=2441.757 E(ANGL)=2021.974 | | E(DIHE)=1607.061 E(IMPR)=215.629 E(VDW )=517.679 E(ELEC)=-14547.954 | | E(HARM)=0.000 E(CDIH)=14.492 E(NCS )=0.000 E(NOE )=36.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=275.173 E(kin)=72.401 temperature=5.076 | | Etotal =292.360 grad(E)=0.466 E(BOND)=86.937 E(ANGL)=59.281 | | E(DIHE)=114.285 E(IMPR)=13.466 E(VDW )=125.910 E(ELEC)=162.176 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=8.227 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-962.068 E(kin)=7180.855 temperature=503.458 | | Etotal =-8142.923 grad(E)=36.005 E(BOND)=2398.274 E(ANGL)=2039.116 | | E(DIHE)=1539.424 E(IMPR)=241.373 E(VDW )=570.270 E(ELEC)=-14981.641 | | E(HARM)=0.000 E(CDIH)=10.894 E(NCS )=0.000 E(NOE )=39.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-974.292 E(kin)=7122.038 temperature=499.334 | | Etotal =-8096.330 grad(E)=36.385 E(BOND)=2382.757 E(ANGL)=2065.426 | | E(DIHE)=1539.667 E(IMPR)=232.837 E(VDW )=573.815 E(ELEC)=-14952.092 | | E(HARM)=0.000 E(CDIH)=17.145 E(NCS )=0.000 E(NOE )=44.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.046 E(kin)=54.380 temperature=3.813 | | Etotal =61.606 grad(E)=0.292 E(BOND)=59.292 E(ANGL)=47.555 | | E(DIHE)=17.706 E(IMPR)=13.037 E(VDW )=18.563 E(ELEC)=25.431 | | E(HARM)=0.000 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=6.825 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-625.578 E(kin)=7148.042 temperature=501.158 | | Etotal =-7773.620 grad(E)=36.771 E(BOND)=2429.957 E(ANGL)=2030.664 | | E(DIHE)=1593.582 E(IMPR)=219.071 E(VDW )=528.906 E(ELEC)=-14628.782 | | E(HARM)=0.000 E(CDIH)=15.023 E(NCS )=0.000 E(NOE )=37.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=302.181 E(kin)=70.385 temperature=4.935 | | Etotal =308.503 grad(E)=0.477 E(BOND)=85.479 E(ANGL)=59.714 | | E(DIHE)=106.011 E(IMPR)=15.048 E(VDW )=115.134 E(ELEC)=217.492 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=8.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1196.585 E(kin)=7125.419 temperature=499.571 | | Etotal =-8322.004 grad(E)=36.518 E(BOND)=2445.786 E(ANGL)=2006.604 | | E(DIHE)=1523.623 E(IMPR)=224.636 E(VDW )=499.328 E(ELEC)=-15085.367 | | E(HARM)=0.000 E(CDIH)=25.242 E(NCS )=0.000 E(NOE )=38.145 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1105.307 E(kin)=7161.887 temperature=502.128 | | Etotal =-8267.194 grad(E)=36.185 E(BOND)=2362.928 E(ANGL)=2042.167 | | E(DIHE)=1518.700 E(IMPR)=230.439 E(VDW )=547.293 E(ELEC)=-15031.338 | | E(HARM)=0.000 E(CDIH)=16.731 E(NCS )=0.000 E(NOE )=45.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.407 E(kin)=51.867 temperature=3.636 | | Etotal =76.673 grad(E)=0.346 E(BOND)=55.596 E(ANGL)=38.469 | | E(DIHE)=10.788 E(IMPR)=5.475 E(VDW )=21.728 E(ELEC)=32.467 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=6.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-705.533 E(kin)=7150.349 temperature=501.319 | | Etotal =-7855.882 grad(E)=36.674 E(BOND)=2418.786 E(ANGL)=2032.581 | | E(DIHE)=1581.102 E(IMPR)=220.965 E(VDW )=531.971 E(ELEC)=-14695.874 | | E(HARM)=0.000 E(CDIH)=15.307 E(NCS )=0.000 E(NOE )=39.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=329.976 E(kin)=67.848 temperature=4.757 | | Etotal =337.827 grad(E)=0.507 E(BOND)=85.017 E(ANGL)=56.890 | | E(DIHE)=100.814 E(IMPR)=14.548 E(VDW )=105.698 E(ELEC)=249.202 | | E(HARM)=0.000 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=8.693 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 488829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1271.464 E(kin)=7207.758 temperature=505.344 | | Etotal =-8479.222 grad(E)=35.794 E(BOND)=2289.325 E(ANGL)=2084.042 | | E(DIHE)=1519.424 E(IMPR)=226.497 E(VDW )=469.963 E(ELEC)=-15113.407 | | E(HARM)=0.000 E(CDIH)=11.988 E(NCS )=0.000 E(NOE )=32.945 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1245.806 E(kin)=7141.063 temperature=500.668 | | Etotal =-8386.870 grad(E)=36.038 E(BOND)=2348.714 E(ANGL)=2018.644 | | E(DIHE)=1530.237 E(IMPR)=228.386 E(VDW )=489.213 E(ELEC)=-15055.358 | | E(HARM)=0.000 E(CDIH)=17.955 E(NCS )=0.000 E(NOE )=35.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.687 E(kin)=58.100 temperature=4.073 | | Etotal =63.308 grad(E)=0.264 E(BOND)=48.266 E(ANGL)=41.434 | | E(DIHE)=5.257 E(IMPR)=6.263 E(VDW )=16.676 E(ELEC)=35.090 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=5.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-782.715 E(kin)=7149.023 temperature=501.226 | | Etotal =-7931.737 grad(E)=36.583 E(BOND)=2408.775 E(ANGL)=2030.590 | | E(DIHE)=1573.835 E(IMPR)=222.025 E(VDW )=525.862 E(ELEC)=-14747.229 | | E(HARM)=0.000 E(CDIH)=15.686 E(NCS )=0.000 E(NOE )=38.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=359.519 E(kin)=66.622 temperature=4.671 | | Etotal =364.582 grad(E)=0.529 E(BOND)=84.436 E(ANGL)=55.165 | | E(DIHE)=95.038 E(IMPR)=13.920 E(VDW )=99.195 E(ELEC)=263.116 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=8.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1345.932 E(kin)=7071.065 temperature=495.761 | | Etotal =-8416.998 grad(E)=36.404 E(BOND)=2430.743 E(ANGL)=1999.057 | | E(DIHE)=1493.894 E(IMPR)=232.267 E(VDW )=462.383 E(ELEC)=-15087.147 | | E(HARM)=0.000 E(CDIH)=19.494 E(NCS )=0.000 E(NOE )=32.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1317.096 E(kin)=7139.717 temperature=500.574 | | Etotal =-8456.813 grad(E)=35.917 E(BOND)=2327.868 E(ANGL)=2018.444 | | E(DIHE)=1504.943 E(IMPR)=231.964 E(VDW )=436.718 E(ELEC)=-15028.366 | | E(HARM)=0.000 E(CDIH)=15.614 E(NCS )=0.000 E(NOE )=36.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.950 E(kin)=49.756 temperature=3.488 | | Etotal =51.490 grad(E)=0.323 E(BOND)=60.343 E(ANGL)=24.667 | | E(DIHE)=11.104 E(IMPR)=5.807 E(VDW )=28.714 E(ELEC)=59.489 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=5.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-849.512 E(kin)=7147.859 temperature=501.145 | | Etotal =-7997.372 grad(E)=36.500 E(BOND)=2398.662 E(ANGL)=2029.072 | | E(DIHE)=1565.224 E(IMPR)=223.268 E(VDW )=514.719 E(ELEC)=-14782.371 | | E(HARM)=0.000 E(CDIH)=15.677 E(NCS )=0.000 E(NOE )=38.378 | | 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 400 steps ----------------------- | E(kin)+E(total)=379.974 E(kin)=64.827 temperature=4.545 | | Etotal =383.134 grad(E)=0.554 E(BOND)=86.078 E(ANGL)=52.488 | | E(DIHE)=91.857 E(IMPR)=13.585 E(VDW )=97.888 E(ELEC)=263.938 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=8.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1407.867 E(kin)=7174.971 temperature=503.046 | | Etotal =-8582.838 grad(E)=35.601 E(BOND)=2316.490 E(ANGL)=2052.638 | | E(DIHE)=1513.470 E(IMPR)=227.176 E(VDW )=511.493 E(ELEC)=-15253.632 | | E(HARM)=0.000 E(CDIH)=17.335 E(NCS )=0.000 E(NOE )=32.192 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1397.658 E(kin)=7139.697 temperature=500.572 | | Etotal =-8537.355 grad(E)=35.804 E(BOND)=2312.595 E(ANGL)=2043.979 | | E(DIHE)=1509.406 E(IMPR)=238.175 E(VDW )=466.116 E(ELEC)=-15157.480 | | E(HARM)=0.000 E(CDIH)=15.003 E(NCS )=0.000 E(NOE )=34.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.559 E(kin)=46.068 temperature=3.230 | | Etotal =45.194 grad(E)=0.263 E(BOND)=48.180 E(ANGL)=30.909 | | E(DIHE)=15.004 E(IMPR)=7.196 E(VDW )=39.960 E(ELEC)=63.822 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=4.835 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-910.418 E(kin)=7146.953 temperature=501.081 | | Etotal =-8057.370 grad(E)=36.422 E(BOND)=2389.099 E(ANGL)=2030.728 | | E(DIHE)=1559.022 E(IMPR)=224.924 E(VDW )=509.319 E(ELEC)=-14824.050 | | E(HARM)=0.000 E(CDIH)=15.602 E(NCS )=0.000 E(NOE )=37.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=397.574 E(kin)=63.072 temperature=4.422 | | Etotal =399.383 grad(E)=0.573 E(BOND)=87.038 E(ANGL)=50.764 | | E(DIHE)=88.504 E(IMPR)=13.848 E(VDW )=94.488 E(ELEC)=276.175 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=7.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1609.484 E(kin)=7070.966 temperature=495.754 | | Etotal =-8680.450 grad(E)=35.907 E(BOND)=2323.642 E(ANGL)=1985.557 | | E(DIHE)=1502.701 E(IMPR)=223.065 E(VDW )=557.015 E(ELEC)=-15323.640 | | E(HARM)=0.000 E(CDIH)=11.343 E(NCS )=0.000 E(NOE )=39.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1517.566 E(kin)=7154.943 temperature=501.641 | | Etotal =-8672.509 grad(E)=35.666 E(BOND)=2296.762 E(ANGL)=2017.066 | | E(DIHE)=1506.170 E(IMPR)=225.415 E(VDW )=569.935 E(ELEC)=-15343.171 | | E(HARM)=0.000 E(CDIH)=16.508 E(NCS )=0.000 E(NOE )=38.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.363 E(kin)=41.897 temperature=2.937 | | Etotal =81.347 grad(E)=0.258 E(BOND)=44.536 E(ANGL)=38.682 | | E(DIHE)=12.074 E(IMPR)=4.870 E(VDW )=26.589 E(ELEC)=66.529 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=4.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-971.132 E(kin)=7147.752 temperature=501.137 | | Etotal =-8118.884 grad(E)=36.347 E(BOND)=2379.865 E(ANGL)=2029.362 | | E(DIHE)=1553.737 E(IMPR)=224.973 E(VDW )=515.381 E(ELEC)=-14875.962 | | E(HARM)=0.000 E(CDIH)=15.692 E(NCS )=0.000 E(NOE )=38.068 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=419.527 E(kin)=61.331 temperature=4.300 | | Etotal =422.224 grad(E)=0.594 E(BOND)=88.226 E(ANGL)=49.857 | | E(DIHE)=85.532 E(IMPR)=13.228 E(VDW )=91.851 E(ELEC)=305.519 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=7.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1586.915 E(kin)=7158.886 temperature=501.918 | | Etotal =-8745.801 grad(E)=35.759 E(BOND)=2292.755 E(ANGL)=2049.810 | | E(DIHE)=1490.875 E(IMPR)=228.807 E(VDW )=455.340 E(ELEC)=-15310.166 | | E(HARM)=0.000 E(CDIH)=14.879 E(NCS )=0.000 E(NOE )=31.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1539.415 E(kin)=7130.770 temperature=499.947 | | Etotal =-8670.185 grad(E)=35.651 E(BOND)=2300.706 E(ANGL)=2035.736 | | E(DIHE)=1504.528 E(IMPR)=232.812 E(VDW )=525.134 E(ELEC)=-15318.544 | | E(HARM)=0.000 E(CDIH)=14.758 E(NCS )=0.000 E(NOE )=34.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.016 E(kin)=47.304 temperature=3.317 | | Etotal =58.223 grad(E)=0.257 E(BOND)=45.711 E(ANGL)=32.712 | | E(DIHE)=8.526 E(IMPR)=7.921 E(VDW )=44.736 E(ELEC)=31.474 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=3.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1022.794 E(kin)=7146.208 temperature=501.029 | | Etotal =-8169.002 grad(E)=36.283 E(BOND)=2372.669 E(ANGL)=2029.942 | | E(DIHE)=1549.263 E(IMPR)=225.686 E(VDW )=516.267 E(ELEC)=-14916.197 | | E(HARM)=0.000 E(CDIH)=15.607 E(NCS )=0.000 E(NOE )=37.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=432.248 E(kin)=60.389 temperature=4.234 | | Etotal =433.005 grad(E)=0.606 E(BOND)=88.227 E(ANGL)=48.584 | | E(DIHE)=82.809 E(IMPR)=13.033 E(VDW )=88.654 E(ELEC)=318.016 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=7.439 | | 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 525171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1539.007 E(kin)=7094.935 temperature=497.434 | | Etotal =-8633.942 grad(E)=35.846 E(BOND)=2347.705 E(ANGL)=2060.042 | | E(DIHE)=1523.709 E(IMPR)=243.504 E(VDW )=433.721 E(ELEC)=-15299.071 | | E(HARM)=0.000 E(CDIH)=27.267 E(NCS )=0.000 E(NOE )=29.181 | | 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)=-1613.781 E(kin)=7125.005 temperature=499.542 | | Etotal =-8738.786 grad(E)=35.535 E(BOND)=2276.853 E(ANGL)=2036.572 | | E(DIHE)=1489.329 E(IMPR)=233.621 E(VDW )=456.204 E(ELEC)=-15282.490 | | E(HARM)=0.000 E(CDIH)=18.128 E(NCS )=0.000 E(NOE )=32.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.214 E(kin)=47.585 temperature=3.336 | | Etotal =61.302 grad(E)=0.353 E(BOND)=41.027 E(ANGL)=34.499 | | E(DIHE)=13.865 E(IMPR)=6.696 E(VDW )=22.695 E(ELEC)=28.644 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=4.945 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1072.043 E(kin)=7144.441 temperature=500.905 | | Etotal =-8216.484 grad(E)=36.221 E(BOND)=2364.684 E(ANGL)=2030.494 | | E(DIHE)=1544.269 E(IMPR)=226.347 E(VDW )=511.262 E(ELEC)=-14946.721 | | E(HARM)=0.000 E(CDIH)=15.817 E(NCS )=0.000 E(NOE )=37.363 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=445.005 E(kin)=59.716 temperature=4.187 | | Etotal =443.826 grad(E)=0.624 E(BOND)=89.313 E(ANGL)=47.605 | | E(DIHE)=81.094 E(IMPR)=12.816 E(VDW )=86.735 E(ELEC)=320.973 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=7.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1521.052 E(kin)=7143.804 temperature=500.860 | | Etotal =-8664.856 grad(E)=35.810 E(BOND)=2314.040 E(ANGL)=2118.567 | | E(DIHE)=1496.167 E(IMPR)=246.108 E(VDW )=295.845 E(ELEC)=-15192.826 | | E(HARM)=0.000 E(CDIH)=24.520 E(NCS )=0.000 E(NOE )=32.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1524.591 E(kin)=7129.633 temperature=499.867 | | Etotal =-8654.223 grad(E)=35.729 E(BOND)=2307.138 E(ANGL)=2070.805 | | E(DIHE)=1520.005 E(IMPR)=249.267 E(VDW )=444.761 E(ELEC)=-15303.491 | | E(HARM)=0.000 E(CDIH)=19.365 E(NCS )=0.000 E(NOE )=37.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.308 E(kin)=45.128 temperature=3.164 | | Etotal =45.507 grad(E)=0.258 E(BOND)=40.038 E(ANGL)=31.476 | | E(DIHE)=9.736 E(IMPR)=6.675 E(VDW )=62.221 E(ELEC)=69.260 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=3.818 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1106.855 E(kin)=7143.302 temperature=500.825 | | Etotal =-8250.156 grad(E)=36.183 E(BOND)=2360.258 E(ANGL)=2033.595 | | E(DIHE)=1542.402 E(IMPR)=228.110 E(VDW )=506.147 E(ELEC)=-14974.165 | | E(HARM)=0.000 E(CDIH)=16.090 E(NCS )=0.000 E(NOE )=37.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=444.254 E(kin)=58.855 temperature=4.126 | | Etotal =442.261 grad(E)=0.618 E(BOND)=87.873 E(ANGL)=47.786 | | E(DIHE)=78.227 E(IMPR)=13.869 E(VDW )=86.926 E(ELEC)=323.274 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=7.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1513.961 E(kin)=7106.992 temperature=498.279 | | Etotal =-8620.953 grad(E)=36.055 E(BOND)=2332.401 E(ANGL)=2128.591 | | E(DIHE)=1527.360 E(IMPR)=247.029 E(VDW )=379.894 E(ELEC)=-15274.204 | | E(HARM)=0.000 E(CDIH)=9.866 E(NCS )=0.000 E(NOE )=28.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1502.552 E(kin)=7131.073 temperature=499.968 | | Etotal =-8633.625 grad(E)=35.712 E(BOND)=2295.587 E(ANGL)=2091.418 | | E(DIHE)=1509.695 E(IMPR)=233.817 E(VDW )=381.454 E(ELEC)=-15199.676 | | E(HARM)=0.000 E(CDIH)=17.682 E(NCS )=0.000 E(NOE )=36.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.972 E(kin)=38.987 temperature=2.733 | | Etotal =40.882 grad(E)=0.223 E(BOND)=40.447 E(ANGL)=35.126 | | E(DIHE)=9.963 E(IMPR)=7.687 E(VDW )=38.443 E(ELEC)=66.108 | | E(HARM)=0.000 E(CDIH)=6.088 E(NCS )=0.000 E(NOE )=4.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1135.119 E(kin)=7142.428 temperature=500.764 | | Etotal =-8277.547 grad(E)=36.150 E(BOND)=2355.638 E(ANGL)=2037.725 | | E(DIHE)=1540.066 E(IMPR)=228.518 E(VDW )=497.240 E(ELEC)=-14990.273 | | E(HARM)=0.000 E(CDIH)=16.204 E(NCS )=0.000 E(NOE )=37.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=440.082 E(kin)=57.749 temperature=4.049 | | Etotal =437.603 grad(E)=0.611 E(BOND)=86.974 E(ANGL)=49.298 | | E(DIHE)=75.898 E(IMPR)=13.601 E(VDW )=90.295 E(ELEC)=317.374 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=7.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1673.729 E(kin)=7171.499 temperature=502.802 | | Etotal =-8845.229 grad(E)=35.613 E(BOND)=2256.256 E(ANGL)=2025.522 | | E(DIHE)=1478.173 E(IMPR)=238.717 E(VDW )=389.843 E(ELEC)=-15291.040 | | E(HARM)=0.000 E(CDIH)=14.678 E(NCS )=0.000 E(NOE )=42.623 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1615.692 E(kin)=7151.828 temperature=501.423 | | Etotal =-8767.520 grad(E)=35.580 E(BOND)=2286.261 E(ANGL)=2055.223 | | E(DIHE)=1508.799 E(IMPR)=227.461 E(VDW )=394.942 E(ELEC)=-15296.388 | | E(HARM)=0.000 E(CDIH)=18.308 E(NCS )=0.000 E(NOE )=37.874 | | 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 50 steps ----------------------- | E(kin)+E(total)=39.572 E(kin)=39.939 temperature=2.800 | | Etotal =49.074 grad(E)=0.278 E(BOND)=48.303 E(ANGL)=40.808 | | E(DIHE)=15.264 E(IMPR)=6.504 E(VDW )=32.308 E(ELEC)=31.911 | | E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=4.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1167.157 E(kin)=7143.055 temperature=500.808 | | Etotal =-8310.212 grad(E)=36.112 E(BOND)=2351.013 E(ANGL)=2038.892 | | E(DIHE)=1537.981 E(IMPR)=228.447 E(VDW )=490.420 E(ELEC)=-15010.681 | | E(HARM)=0.000 E(CDIH)=16.344 E(NCS )=0.000 E(NOE )=37.371 | | 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 750 steps ----------------------- | E(kin)+E(total)=441.855 E(kin)=56.784 temperature=3.981 | | Etotal =440.259 grad(E)=0.611 E(BOND)=86.690 E(ANGL)=48.973 | | E(DIHE)=73.843 E(IMPR)=13.249 E(VDW )=91.271 E(ELEC)=316.085 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=6.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1787.803 E(kin)=6990.247 temperature=490.094 | | Etotal =-8778.050 grad(E)=35.706 E(BOND)=2281.479 E(ANGL)=2088.957 | | E(DIHE)=1488.675 E(IMPR)=242.949 E(VDW )=381.035 E(ELEC)=-15320.018 | | E(HARM)=0.000 E(CDIH)=14.585 E(NCS )=0.000 E(NOE )=44.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1801.886 E(kin)=7141.405 temperature=500.692 | | Etotal =-8943.291 grad(E)=35.327 E(BOND)=2262.357 E(ANGL)=1996.702 | | E(DIHE)=1495.446 E(IMPR)=236.054 E(VDW )=438.431 E(ELEC)=-15426.817 | | E(HARM)=0.000 E(CDIH)=15.636 E(NCS )=0.000 E(NOE )=38.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.470 E(kin)=52.390 temperature=3.673 | | Etotal =54.870 grad(E)=0.246 E(BOND)=37.976 E(ANGL)=38.019 | | E(DIHE)=7.043 E(IMPR)=7.866 E(VDW )=30.220 E(ELEC)=61.945 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=4.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1206.828 E(kin)=7142.952 temperature=500.801 | | Etotal =-8349.779 grad(E)=36.063 E(BOND)=2345.472 E(ANGL)=2036.255 | | E(DIHE)=1535.323 E(IMPR)=228.923 E(VDW )=487.171 E(ELEC)=-15036.689 | | E(HARM)=0.000 E(CDIH)=16.300 E(NCS )=0.000 E(NOE )=37.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=454.738 E(kin)=56.521 temperature=3.963 | | Etotal =453.195 grad(E)=0.625 E(BOND)=87.156 E(ANGL)=49.427 | | E(DIHE)=72.257 E(IMPR)=13.108 E(VDW )=89.584 E(ELEC)=322.571 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=6.754 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 553693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1827.723 E(kin)=7188.832 temperature=504.017 | | Etotal =-9016.555 grad(E)=34.953 E(BOND)=2194.462 E(ANGL)=1973.263 | | E(DIHE)=1483.741 E(IMPR)=241.901 E(VDW )=442.875 E(ELEC)=-15410.618 | | E(HARM)=0.000 E(CDIH)=19.832 E(NCS )=0.000 E(NOE )=37.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1813.754 E(kin)=7139.714 temperature=500.574 | | Etotal =-8953.468 grad(E)=35.281 E(BOND)=2259.131 E(ANGL)=2032.974 | | E(DIHE)=1480.198 E(IMPR)=238.423 E(VDW )=405.249 E(ELEC)=-15424.540 | | E(HARM)=0.000 E(CDIH)=16.715 E(NCS )=0.000 E(NOE )=38.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.477 E(kin)=56.656 temperature=3.972 | | Etotal =61.889 grad(E)=0.284 E(BOND)=38.113 E(ANGL)=44.194 | | E(DIHE)=7.159 E(IMPR)=6.836 E(VDW )=14.902 E(ELEC)=37.825 | | E(HARM)=0.000 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=6.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1242.529 E(kin)=7142.761 temperature=500.787 | | Etotal =-8385.290 grad(E)=36.017 E(BOND)=2340.393 E(ANGL)=2036.062 | | E(DIHE)=1532.080 E(IMPR)=229.481 E(VDW )=482.352 E(ELEC)=-15059.504 | | E(HARM)=0.000 E(CDIH)=16.324 E(NCS )=0.000 E(NOE )=37.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=463.792 E(kin)=56.534 temperature=3.964 | | Etotal =462.284 grad(E)=0.637 E(BOND)=87.450 E(ANGL)=49.141 | | E(DIHE)=71.311 E(IMPR)=13.018 E(VDW )=89.094 E(ELEC)=326.104 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=6.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1848.344 E(kin)=7132.551 temperature=500.071 | | Etotal =-8980.895 grad(E)=35.235 E(BOND)=2277.370 E(ANGL)=1974.868 | | E(DIHE)=1491.940 E(IMPR)=246.239 E(VDW )=335.020 E(ELEC)=-15368.283 | | E(HARM)=0.000 E(CDIH)=21.849 E(NCS )=0.000 E(NOE )=40.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1831.521 E(kin)=7134.097 temperature=500.180 | | Etotal =-8965.619 grad(E)=35.246 E(BOND)=2260.648 E(ANGL)=2000.220 | | E(DIHE)=1490.894 E(IMPR)=238.329 E(VDW )=381.215 E(ELEC)=-15393.390 | | E(HARM)=0.000 E(CDIH)=17.127 E(NCS )=0.000 E(NOE )=39.337 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.478 E(kin)=35.963 temperature=2.521 | | Etotal =36.903 grad(E)=0.234 E(BOND)=39.972 E(ANGL)=32.986 | | E(DIHE)=5.083 E(IMPR)=5.441 E(VDW )=34.867 E(ELEC)=27.325 | | E(HARM)=0.000 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=3.996 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1275.251 E(kin)=7142.280 temperature=500.754 | | Etotal =-8417.531 grad(E)=35.974 E(BOND)=2335.963 E(ANGL)=2034.071 | | E(DIHE)=1529.792 E(IMPR)=229.973 E(VDW )=476.733 E(ELEC)=-15078.053 | | E(HARM)=0.000 E(CDIH)=16.369 E(NCS )=0.000 E(NOE )=37.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=470.493 E(kin)=55.627 temperature=3.900 | | Etotal =468.593 grad(E)=0.646 E(BOND)=87.436 E(ANGL)=49.077 | | E(DIHE)=69.951 E(IMPR)=12.876 E(VDW )=90.006 E(ELEC)=326.077 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=6.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1809.663 E(kin)=7175.656 temperature=503.094 | | Etotal =-8985.319 grad(E)=35.120 E(BOND)=2230.921 E(ANGL)=1963.306 | | E(DIHE)=1498.071 E(IMPR)=220.077 E(VDW )=376.000 E(ELEC)=-15313.705 | | E(HARM)=0.000 E(CDIH)=12.856 E(NCS )=0.000 E(NOE )=27.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1865.659 E(kin)=7127.677 temperature=499.730 | | Etotal =-8993.336 grad(E)=35.176 E(BOND)=2256.367 E(ANGL)=2020.459 | | E(DIHE)=1491.878 E(IMPR)=239.998 E(VDW )=396.647 E(ELEC)=-15449.520 | | E(HARM)=0.000 E(CDIH)=15.317 E(NCS )=0.000 E(NOE )=35.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.382 E(kin)=52.135 temperature=3.655 | | Etotal =68.606 grad(E)=0.290 E(BOND)=35.723 E(ANGL)=39.524 | | E(DIHE)=5.634 E(IMPR)=12.299 E(VDW )=33.396 E(ELEC)=57.107 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=4.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1306.325 E(kin)=7141.512 temperature=500.700 | | Etotal =-8447.836 grad(E)=35.932 E(BOND)=2331.774 E(ANGL)=2033.354 | | E(DIHE)=1527.797 E(IMPR)=230.501 E(VDW )=472.518 E(ELEC)=-15097.604 | | E(HARM)=0.000 E(CDIH)=16.314 E(NCS )=0.000 E(NOE )=37.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=476.668 E(kin)=55.544 temperature=3.894 | | Etotal =474.133 grad(E)=0.657 E(BOND)=87.326 E(ANGL)=48.716 | | E(DIHE)=68.622 E(IMPR)=13.040 E(VDW )=89.739 E(ELEC)=328.302 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=6.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1810.641 E(kin)=7156.880 temperature=501.777 | | Etotal =-8967.521 grad(E)=34.998 E(BOND)=2216.144 E(ANGL)=2010.922 | | E(DIHE)=1474.408 E(IMPR)=256.086 E(VDW )=209.348 E(ELEC)=-15187.076 | | E(HARM)=0.000 E(CDIH)=14.450 E(NCS )=0.000 E(NOE )=38.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1823.783 E(kin)=7130.426 temperature=499.922 | | Etotal =-8954.209 grad(E)=35.212 E(BOND)=2251.697 E(ANGL)=1986.555 | | E(DIHE)=1490.078 E(IMPR)=231.306 E(VDW )=300.070 E(ELEC)=-15259.951 | | E(HARM)=0.000 E(CDIH)=16.037 E(NCS )=0.000 E(NOE )=29.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.117 E(kin)=31.378 temperature=2.200 | | Etotal =35.590 grad(E)=0.214 E(BOND)=29.374 E(ANGL)=30.512 | | E(DIHE)=13.168 E(IMPR)=15.319 E(VDW )=49.443 E(ELEC)=65.949 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=5.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1332.198 E(kin)=7140.957 temperature=500.661 | | Etotal =-8473.155 grad(E)=35.896 E(BOND)=2327.770 E(ANGL)=2031.014 | | E(DIHE)=1525.911 E(IMPR)=230.541 E(VDW )=463.896 E(ELEC)=-15105.721 | | E(HARM)=0.000 E(CDIH)=16.300 E(NCS )=0.000 E(NOE )=37.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=478.109 E(kin)=54.644 temperature=3.831 | | Etotal =475.190 grad(E)=0.661 E(BOND)=87.133 E(ANGL)=49.042 | | E(DIHE)=67.452 E(IMPR)=13.165 E(VDW )=95.840 E(ELEC)=322.277 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=6.722 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1926.632 E(kin)=7149.893 temperature=501.287 | | Etotal =-9076.525 grad(E)=35.217 E(BOND)=2244.840 E(ANGL)=1986.925 | | E(DIHE)=1470.259 E(IMPR)=227.474 E(VDW )=240.245 E(ELEC)=-15297.679 | | E(HARM)=0.000 E(CDIH)=17.959 E(NCS )=0.000 E(NOE )=33.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1875.337 E(kin)=7147.219 temperature=501.100 | | Etotal =-9022.556 grad(E)=35.142 E(BOND)=2239.722 E(ANGL)=1981.741 | | E(DIHE)=1475.493 E(IMPR)=231.580 E(VDW )=201.399 E(ELEC)=-15202.229 | | E(HARM)=0.000 E(CDIH)=16.099 E(NCS )=0.000 E(NOE )=33.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.590 E(kin)=33.621 temperature=2.357 | | Etotal =44.595 grad(E)=0.191 E(BOND)=34.377 E(ANGL)=35.305 | | E(DIHE)=3.514 E(IMPR)=11.869 E(VDW )=24.953 E(ELEC)=56.666 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=8.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1358.062 E(kin)=7141.255 temperature=500.682 | | Etotal =-8499.317 grad(E)=35.860 E(BOND)=2323.577 E(ANGL)=2028.668 | | E(DIHE)=1523.510 E(IMPR)=230.590 E(VDW )=451.396 E(ELEC)=-15110.317 | | E(HARM)=0.000 E(CDIH)=16.290 E(NCS )=0.000 E(NOE )=36.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=480.769 E(kin)=53.846 temperature=3.775 | | Etotal =478.368 grad(E)=0.666 E(BOND)=87.399 E(ANGL)=49.599 | | E(DIHE)=66.701 E(IMPR)=13.108 E(VDW )=109.098 E(ELEC)=315.423 | | E(HARM)=0.000 E(CDIH)=4.492 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 562933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1794.928 E(kin)=7205.087 temperature=505.157 | | Etotal =-9000.015 grad(E)=35.205 E(BOND)=2263.440 E(ANGL)=2009.382 | | E(DIHE)=1482.018 E(IMPR)=235.941 E(VDW )=190.178 E(ELEC)=-15239.873 | | E(HARM)=0.000 E(CDIH)=14.193 E(NCS )=0.000 E(NOE )=44.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1849.707 E(kin)=7116.686 temperature=498.959 | | Etotal =-8966.393 grad(E)=35.156 E(BOND)=2238.081 E(ANGL)=2022.773 | | E(DIHE)=1477.572 E(IMPR)=241.920 E(VDW )=321.646 E(ELEC)=-15321.951 | | E(HARM)=0.000 E(CDIH)=16.430 E(NCS )=0.000 E(NOE )=37.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.351 E(kin)=45.648 temperature=3.200 | | Etotal =75.111 grad(E)=0.238 E(BOND)=35.960 E(ANGL)=31.725 | | E(DIHE)=5.118 E(IMPR)=7.124 E(VDW )=61.034 E(ELEC)=74.062 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=9.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1380.409 E(kin)=7140.139 temperature=500.603 | | Etotal =-8520.548 grad(E)=35.828 E(BOND)=2319.691 E(ANGL)=2028.400 | | E(DIHE)=1521.422 E(IMPR)=231.105 E(VDW )=445.498 E(ELEC)=-15119.937 | | E(HARM)=0.000 E(CDIH)=16.297 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=480.977 E(kin)=53.745 temperature=3.768 | | Etotal =477.657 grad(E)=0.669 E(BOND)=87.563 E(ANGL)=48.944 | | E(DIHE)=65.875 E(IMPR)=13.110 E(VDW )=110.730 E(ELEC)=311.709 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=7.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1923.169 E(kin)=7109.216 temperature=498.435 | | Etotal =-9032.386 grad(E)=34.761 E(BOND)=2245.300 E(ANGL)=1945.339 | | E(DIHE)=1471.021 E(IMPR)=225.191 E(VDW )=276.582 E(ELEC)=-15244.520 | | E(HARM)=0.000 E(CDIH)=12.891 E(NCS )=0.000 E(NOE )=35.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1886.754 E(kin)=7143.761 temperature=500.857 | | Etotal =-9030.515 grad(E)=35.080 E(BOND)=2237.509 E(ANGL)=1987.514 | | E(DIHE)=1471.153 E(IMPR)=228.097 E(VDW )=277.301 E(ELEC)=-15278.095 | | E(HARM)=0.000 E(CDIH)=11.888 E(NCS )=0.000 E(NOE )=34.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.450 E(kin)=42.328 temperature=2.968 | | Etotal =42.492 grad(E)=0.226 E(BOND)=40.057 E(ANGL)=30.168 | | E(DIHE)=11.092 E(IMPR)=7.042 E(VDW )=44.377 E(ELEC)=43.335 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=5.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1402.424 E(kin)=7140.296 temperature=500.614 | | Etotal =-8542.720 grad(E)=35.795 E(BOND)=2316.118 E(ANGL)=2026.622 | | E(DIHE)=1519.236 E(IMPR)=230.975 E(VDW )=438.185 E(ELEC)=-15126.813 | | E(HARM)=0.000 E(CDIH)=16.105 E(NCS )=0.000 E(NOE )=36.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=481.650 E(kin)=53.304 temperature=3.737 | | Etotal =478.676 grad(E)=0.673 E(BOND)=87.661 E(ANGL)=48.994 | | E(DIHE)=65.278 E(IMPR)=12.920 E(VDW )=113.975 E(ELEC)=306.692 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=6.996 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1848.716 E(kin)=7101.885 temperature=497.921 | | Etotal =-8950.601 grad(E)=35.325 E(BOND)=2264.122 E(ANGL)=2023.358 | | E(DIHE)=1477.885 E(IMPR)=224.125 E(VDW )=316.732 E(ELEC)=-15300.753 | | E(HARM)=0.000 E(CDIH)=9.878 E(NCS )=0.000 E(NOE )=34.052 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1883.123 E(kin)=7122.550 temperature=499.370 | | Etotal =-9005.673 grad(E)=35.168 E(BOND)=2234.995 E(ANGL)=1981.881 | | E(DIHE)=1479.561 E(IMPR)=223.853 E(VDW )=274.589 E(ELEC)=-15250.377 | | E(HARM)=0.000 E(CDIH)=16.698 E(NCS )=0.000 E(NOE )=33.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.571 E(kin)=40.680 temperature=2.852 | | Etotal =44.570 grad(E)=0.157 E(BOND)=32.327 E(ANGL)=38.277 | | E(DIHE)=5.743 E(IMPR)=3.074 E(VDW )=11.984 E(ELEC)=36.022 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=3.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1422.453 E(kin)=7139.557 temperature=500.563 | | Etotal =-8562.010 grad(E)=35.769 E(BOND)=2312.738 E(ANGL)=2024.758 | | E(DIHE)=1517.583 E(IMPR)=230.678 E(VDW )=431.369 E(ELEC)=-15131.962 | | E(HARM)=0.000 E(CDIH)=16.130 E(NCS )=0.000 E(NOE )=36.697 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=481.219 E(kin)=52.958 temperature=3.713 | | Etotal =477.729 grad(E)=0.672 E(BOND)=87.582 E(ANGL)=49.411 | | E(DIHE)=64.405 E(IMPR)=12.744 E(VDW )=116.291 E(ELEC)=301.338 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=6.923 | | 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 565187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1919.736 E(kin)=7108.887 temperature=498.412 | | Etotal =-9028.623 grad(E)=35.288 E(BOND)=2237.865 E(ANGL)=1975.082 | | E(DIHE)=1467.189 E(IMPR)=231.391 E(VDW )=276.800 E(ELEC)=-15257.849 | | E(HARM)=0.000 E(CDIH)=8.503 E(NCS )=0.000 E(NOE )=32.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1872.515 E(kin)=7141.297 temperature=500.685 | | Etotal =-9013.812 grad(E)=35.189 E(BOND)=2243.176 E(ANGL)=1973.595 | | E(DIHE)=1470.586 E(IMPR)=224.899 E(VDW )=321.606 E(ELEC)=-15293.312 | | E(HARM)=0.000 E(CDIH)=15.531 E(NCS )=0.000 E(NOE )=30.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.412 E(kin)=45.249 temperature=3.172 | | Etotal =58.232 grad(E)=0.209 E(BOND)=37.236 E(ANGL)=31.564 | | E(DIHE)=4.546 E(IMPR)=6.522 E(VDW )=48.164 E(ELEC)=34.567 | | E(HARM)=0.000 E(CDIH)=4.147 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 1250 steps ----------------------------- | E(kin)+E(total)=-1440.456 E(kin)=7139.626 temperature=500.568 | | Etotal =-8580.082 grad(E)=35.746 E(BOND)=2309.955 E(ANGL)=2022.711 | | E(DIHE)=1515.703 E(IMPR)=230.447 E(VDW )=426.978 E(ELEC)=-15138.416 | | E(HARM)=0.000 E(CDIH)=16.106 E(NCS )=0.000 E(NOE )=36.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=479.746 E(kin)=52.672 temperature=3.693 | | Etotal =476.518 grad(E)=0.669 E(BOND)=87.207 E(ANGL)=49.841 | | E(DIHE)=63.778 E(IMPR)=12.605 E(VDW )=116.354 E(ELEC)=297.018 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=6.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1807.062 E(kin)=7061.325 temperature=495.078 | | Etotal =-8868.387 grad(E)=35.690 E(BOND)=2266.238 E(ANGL)=2031.874 | | E(DIHE)=1497.332 E(IMPR)=223.160 E(VDW )=255.504 E(ELEC)=-15175.627 | | E(HARM)=0.000 E(CDIH)=14.395 E(NCS )=0.000 E(NOE )=18.736 | | 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)=-1896.300 E(kin)=7117.649 temperature=499.027 | | Etotal =-9013.950 grad(E)=35.119 E(BOND)=2239.365 E(ANGL)=1968.553 | | E(DIHE)=1472.977 E(IMPR)=217.733 E(VDW )=265.316 E(ELEC)=-15223.856 | | E(HARM)=0.000 E(CDIH)=12.181 E(NCS )=0.000 E(NOE )=33.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.695 E(kin)=47.292 temperature=3.316 | | Etotal =62.939 grad(E)=0.305 E(BOND)=39.807 E(ANGL)=38.335 | | E(DIHE)=11.753 E(IMPR)=7.622 E(VDW )=29.798 E(ELEC)=54.974 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=9.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1457.988 E(kin)=7138.781 temperature=500.508 | | Etotal =-8596.769 grad(E)=35.722 E(BOND)=2307.240 E(ANGL)=2020.628 | | E(DIHE)=1514.060 E(IMPR)=229.958 E(VDW )=420.760 E(ELEC)=-15141.702 | | E(HARM)=0.000 E(CDIH)=15.955 E(NCS )=0.000 E(NOE )=36.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=478.573 E(kin)=52.645 temperature=3.691 | | Etotal =474.816 grad(E)=0.670 E(BOND)=86.936 E(ANGL)=50.533 | | E(DIHE)=63.119 E(IMPR)=12.688 E(VDW )=118.398 E(ELEC)=291.912 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=7.034 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1724.077 E(kin)=7162.487 temperature=502.170 | | Etotal =-8886.564 grad(E)=35.324 E(BOND)=2264.303 E(ANGL)=2048.078 | | E(DIHE)=1499.209 E(IMPR)=225.809 E(VDW )=216.328 E(ELEC)=-15188.175 | | E(HARM)=0.000 E(CDIH)=21.917 E(NCS )=0.000 E(NOE )=25.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1707.430 E(kin)=7122.670 temperature=499.379 | | Etotal =-8830.100 grad(E)=35.377 E(BOND)=2261.406 E(ANGL)=2054.459 | | E(DIHE)=1497.491 E(IMPR)=216.335 E(VDW )=260.432 E(ELEC)=-15165.871 | | E(HARM)=0.000 E(CDIH)=16.271 E(NCS )=0.000 E(NOE )=29.378 | | 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)=67.785 E(kin)=57.054 temperature=4.000 | | Etotal =77.758 grad(E)=0.255 E(BOND)=41.320 E(ANGL)=31.126 | | E(DIHE)=8.879 E(IMPR)=7.081 E(VDW )=28.941 E(ELEC)=60.394 | | E(HARM)=0.000 E(CDIH)=4.811 E(NCS )=0.000 E(NOE )=5.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1467.227 E(kin)=7138.184 temperature=500.466 | | Etotal =-8605.411 grad(E)=35.709 E(BOND)=2305.543 E(ANGL)=2021.881 | | E(DIHE)=1513.446 E(IMPR)=229.453 E(VDW )=414.822 E(ELEC)=-15142.597 | | E(HARM)=0.000 E(CDIH)=15.966 E(NCS )=0.000 E(NOE )=36.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=472.164 E(kin)=52.903 temperature=3.709 | | Etotal =468.258 grad(E)=0.662 E(BOND)=86.117 E(ANGL)=50.356 | | E(DIHE)=62.042 E(IMPR)=12.787 E(VDW )=120.195 E(ELEC)=286.728 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=7.106 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1737.337 E(kin)=7190.118 temperature=504.108 | | Etotal =-8927.456 grad(E)=35.161 E(BOND)=2271.558 E(ANGL)=2010.189 | | E(DIHE)=1497.774 E(IMPR)=207.793 E(VDW )=270.960 E(ELEC)=-15226.329 | | E(HARM)=0.000 E(CDIH)=12.902 E(NCS )=0.000 E(NOE )=27.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1760.267 E(kin)=7133.816 temperature=500.160 | | Etotal =-8894.083 grad(E)=35.285 E(BOND)=2242.540 E(ANGL)=2055.919 | | E(DIHE)=1495.678 E(IMPR)=225.268 E(VDW )=225.873 E(ELEC)=-15183.260 | | E(HARM)=0.000 E(CDIH)=15.878 E(NCS )=0.000 E(NOE )=28.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.533 E(kin)=47.158 temperature=3.306 | | Etotal =56.391 grad(E)=0.332 E(BOND)=34.421 E(ANGL)=38.460 | | E(DIHE)=6.187 E(IMPR)=8.890 E(VDW )=30.006 E(ELEC)=34.997 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=5.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1477.693 E(kin)=7138.028 temperature=500.455 | | Etotal =-8615.721 grad(E)=35.694 E(BOND)=2303.293 E(ANGL)=2023.097 | | E(DIHE)=1512.812 E(IMPR)=229.304 E(VDW )=408.074 E(ELEC)=-15144.049 | | E(HARM)=0.000 E(CDIH)=15.963 E(NCS )=0.000 E(NOE )=35.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=466.882 E(kin)=52.714 temperature=3.696 | | Etotal =463.053 grad(E)=0.658 E(BOND)=85.617 E(ANGL)=50.377 | | E(DIHE)=61.024 E(IMPR)=12.692 E(VDW )=123.258 E(ELEC)=281.740 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=7.206 | | 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 566392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1816.506 E(kin)=7207.452 temperature=505.323 | | Etotal =-9023.958 grad(E)=34.829 E(BOND)=2246.841 E(ANGL)=2001.311 | | E(DIHE)=1486.836 E(IMPR)=225.963 E(VDW )=219.764 E(ELEC)=-15248.070 | | E(HARM)=0.000 E(CDIH)=13.361 E(NCS )=0.000 E(NOE )=30.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1781.531 E(kin)=7141.425 temperature=500.694 | | Etotal =-8922.956 grad(E)=35.276 E(BOND)=2250.655 E(ANGL)=2058.611 | | E(DIHE)=1484.301 E(IMPR)=215.518 E(VDW )=241.019 E(ELEC)=-15216.642 | | E(HARM)=0.000 E(CDIH)=16.996 E(NCS )=0.000 E(NOE )=26.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.817 E(kin)=45.757 temperature=3.208 | | Etotal =48.557 grad(E)=0.268 E(BOND)=34.335 E(ANGL)=47.658 | | E(DIHE)=8.873 E(IMPR)=9.494 E(VDW )=20.238 E(ELEC)=40.202 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=5.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1488.170 E(kin)=7138.145 temperature=500.464 | | Etotal =-8626.315 grad(E)=35.680 E(BOND)=2301.478 E(ANGL)=2024.322 | | E(DIHE)=1511.829 E(IMPR)=228.828 E(VDW )=402.314 E(ELEC)=-15146.552 | | E(HARM)=0.000 E(CDIH)=15.999 E(NCS )=0.000 E(NOE )=35.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=462.118 E(kin)=52.494 temperature=3.680 | | Etotal =458.529 grad(E)=0.653 E(BOND)=84.914 E(ANGL)=50.702 | | E(DIHE)=60.211 E(IMPR)=12.844 E(VDW )=124.947 E(ELEC)=277.257 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=7.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1750.543 E(kin)=7130.909 temperature=499.956 | | Etotal =-8881.452 grad(E)=35.150 E(BOND)=2293.327 E(ANGL)=2002.207 | | E(DIHE)=1483.451 E(IMPR)=226.767 E(VDW )=155.448 E(ELEC)=-15098.328 | | E(HARM)=0.000 E(CDIH)=20.575 E(NCS )=0.000 E(NOE )=35.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1745.986 E(kin)=7121.706 temperature=499.311 | | Etotal =-8867.692 grad(E)=35.373 E(BOND)=2246.953 E(ANGL)=2044.575 | | E(DIHE)=1487.014 E(IMPR)=222.729 E(VDW )=196.396 E(ELEC)=-15109.454 | | E(HARM)=0.000 E(CDIH)=14.772 E(NCS )=0.000 E(NOE )=29.322 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.734 E(kin)=54.651 temperature=3.832 | | Etotal =48.956 grad(E)=0.201 E(BOND)=39.497 E(ANGL)=40.892 | | E(DIHE)=7.690 E(IMPR)=9.539 E(VDW )=34.597 E(ELEC)=48.816 | | E(HARM)=0.000 E(CDIH)=3.952 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1496.764 E(kin)=7137.597 temperature=500.425 | | Etotal =-8634.361 grad(E)=35.669 E(BOND)=2299.660 E(ANGL)=2024.997 | | E(DIHE)=1511.001 E(IMPR)=228.625 E(VDW )=395.450 E(ELEC)=-15145.316 | | E(HARM)=0.000 E(CDIH)=15.958 E(NCS )=0.000 E(NOE )=35.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=456.736 E(kin)=52.650 temperature=3.691 | | Etotal =452.987 grad(E)=0.646 E(BOND)=84.367 E(ANGL)=50.536 | | E(DIHE)=59.383 E(IMPR)=12.795 E(VDW )=128.443 E(ELEC)=272.823 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=7.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1809.895 E(kin)=7087.399 temperature=496.906 | | Etotal =-8897.294 grad(E)=35.494 E(BOND)=2288.113 E(ANGL)=2029.421 | | E(DIHE)=1480.522 E(IMPR)=223.044 E(VDW )=287.994 E(ELEC)=-15263.993 | | E(HARM)=0.000 E(CDIH)=16.084 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1758.140 E(kin)=7138.463 temperature=500.486 | | Etotal =-8896.603 grad(E)=35.388 E(BOND)=2248.817 E(ANGL)=2034.202 | | E(DIHE)=1478.421 E(IMPR)=224.691 E(VDW )=244.503 E(ELEC)=-15182.353 | | E(HARM)=0.000 E(CDIH)=15.206 E(NCS )=0.000 E(NOE )=39.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.390 E(kin)=48.682 temperature=3.413 | | Etotal =58.502 grad(E)=0.303 E(BOND)=39.439 E(ANGL)=32.617 | | E(DIHE)=6.691 E(IMPR)=7.211 E(VDW )=35.359 E(ELEC)=69.448 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=6.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1505.195 E(kin)=7137.625 temperature=500.427 | | Etotal =-8642.820 grad(E)=35.660 E(BOND)=2298.020 E(ANGL)=2025.294 | | E(DIHE)=1509.950 E(IMPR)=228.498 E(VDW )=390.580 E(ELEC)=-15146.511 | | E(HARM)=0.000 E(CDIH)=15.934 E(NCS )=0.000 E(NOE )=35.414 | | 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 1550 steps ----------------------- | E(kin)+E(total)=451.716 E(kin)=52.527 temperature=3.683 | | Etotal =448.147 grad(E)=0.639 E(BOND)=83.780 E(ANGL)=50.085 | | E(DIHE)=58.712 E(IMPR)=12.672 E(VDW )=129.295 E(ELEC)=268.756 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=7.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1825.229 E(kin)=7084.914 temperature=496.732 | | Etotal =-8910.143 grad(E)=35.513 E(BOND)=2228.448 E(ANGL)=2047.926 | | E(DIHE)=1507.059 E(IMPR)=236.041 E(VDW )=287.748 E(ELEC)=-15253.170 | | E(HARM)=0.000 E(CDIH)=13.223 E(NCS )=0.000 E(NOE )=22.582 | | 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)=-1796.366 E(kin)=7133.371 temperature=500.129 | | Etotal =-8929.737 grad(E)=35.353 E(BOND)=2245.018 E(ANGL)=2039.530 | | E(DIHE)=1491.616 E(IMPR)=222.113 E(VDW )=259.783 E(ELEC)=-15237.696 | | E(HARM)=0.000 E(CDIH)=16.413 E(NCS )=0.000 E(NOE )=33.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.081 E(kin)=47.644 temperature=3.340 | | Etotal =54.698 grad(E)=0.400 E(BOND)=34.715 E(ANGL)=40.318 | | E(DIHE)=11.451 E(IMPR)=6.751 E(VDW )=30.390 E(ELEC)=31.488 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=6.760 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-1514.294 E(kin)=7137.492 temperature=500.418 | | Etotal =-8651.787 grad(E)=35.651 E(BOND)=2296.364 E(ANGL)=2025.739 | | E(DIHE)=1509.377 E(IMPR)=228.299 E(VDW )=386.493 E(ELEC)=-15149.360 | | E(HARM)=0.000 E(CDIH)=15.949 E(NCS )=0.000 E(NOE )=35.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=447.502 E(kin)=52.386 temperature=3.673 | | Etotal =444.010 grad(E)=0.635 E(BOND)=83.201 E(ANGL)=49.870 | | E(DIHE)=57.911 E(IMPR)=12.579 E(VDW )=129.389 E(ELEC)=265.058 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=7.371 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1781.123 E(kin)=7142.354 temperature=500.759 | | Etotal =-8923.477 grad(E)=35.887 E(BOND)=2241.425 E(ANGL)=2017.450 | | E(DIHE)=1475.270 E(IMPR)=222.343 E(VDW )=250.014 E(ELEC)=-15164.344 | | E(HARM)=0.000 E(CDIH)=9.522 E(NCS )=0.000 E(NOE )=24.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1755.677 E(kin)=7128.522 temperature=499.789 | | Etotal =-8884.199 grad(E)=35.493 E(BOND)=2272.561 E(ANGL)=2009.052 | | E(DIHE)=1489.961 E(IMPR)=233.147 E(VDW )=261.601 E(ELEC)=-15190.541 | | E(HARM)=0.000 E(CDIH)=13.408 E(NCS )=0.000 E(NOE )=26.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.973 E(kin)=42.660 temperature=2.991 | | Etotal =54.131 grad(E)=0.256 E(BOND)=35.843 E(ANGL)=34.059 | | E(DIHE)=8.070 E(IMPR)=3.852 E(VDW )=39.001 E(ELEC)=72.693 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=2.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1521.609 E(kin)=7137.221 temperature=500.399 | | Etotal =-8658.829 grad(E)=35.646 E(BOND)=2295.642 E(ANGL)=2025.233 | | E(DIHE)=1508.789 E(IMPR)=228.446 E(VDW )=382.708 E(ELEC)=-15150.608 | | E(HARM)=0.000 E(CDIH)=15.872 E(NCS )=0.000 E(NOE )=35.089 | | 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 1650 steps ----------------------- | E(kin)+E(total)=442.666 E(kin)=52.141 temperature=3.656 | | Etotal =439.144 grad(E)=0.628 E(BOND)=82.269 E(ANGL)=49.548 | | E(DIHE)=57.141 E(IMPR)=12.433 E(VDW )=129.378 E(ELEC)=261.413 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=7.421 | | 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 570672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1754.210 E(kin)=7149.845 temperature=501.284 | | Etotal =-8904.055 grad(E)=35.815 E(BOND)=2233.462 E(ANGL)=2076.845 | | E(DIHE)=1464.704 E(IMPR)=228.262 E(VDW )=258.249 E(ELEC)=-15212.923 | | E(HARM)=0.000 E(CDIH)=18.063 E(NCS )=0.000 E(NOE )=29.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1799.567 E(kin)=7128.504 temperature=499.788 | | Etotal =-8928.070 grad(E)=35.416 E(BOND)=2269.082 E(ANGL)=1992.903 | | E(DIHE)=1473.071 E(IMPR)=226.022 E(VDW )=274.424 E(ELEC)=-15208.184 | | E(HARM)=0.000 E(CDIH)=15.504 E(NCS )=0.000 E(NOE )=29.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.349 E(kin)=49.969 temperature=3.503 | | Etotal =54.124 grad(E)=0.379 E(BOND)=44.446 E(ANGL)=42.571 | | E(DIHE)=14.222 E(IMPR)=8.650 E(VDW )=24.802 E(ELEC)=42.589 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=4.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1529.784 E(kin)=7136.964 temperature=500.381 | | Etotal =-8666.748 grad(E)=35.639 E(BOND)=2294.861 E(ANGL)=2024.282 | | E(DIHE)=1507.739 E(IMPR)=228.374 E(VDW )=379.524 E(ELEC)=-15152.301 | | E(HARM)=0.000 E(CDIH)=15.861 E(NCS )=0.000 E(NOE )=34.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=438.640 E(kin)=52.099 temperature=3.653 | | Etotal =435.121 grad(E)=0.623 E(BOND)=81.532 E(ANGL)=49.658 | | E(DIHE)=56.670 E(IMPR)=12.345 E(VDW )=128.837 E(ELEC)=257.827 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=7.422 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1902.998 E(kin)=7096.483 temperature=497.543 | | Etotal =-8999.481 grad(E)=35.811 E(BOND)=2252.628 E(ANGL)=2027.045 | | E(DIHE)=1494.475 E(IMPR)=224.816 E(VDW )=303.555 E(ELEC)=-15353.588 | | E(HARM)=0.000 E(CDIH)=14.520 E(NCS )=0.000 E(NOE )=37.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1871.709 E(kin)=7149.060 temperature=501.229 | | Etotal =-9020.769 grad(E)=35.271 E(BOND)=2264.019 E(ANGL)=1989.542 | | E(DIHE)=1472.422 E(IMPR)=217.251 E(VDW )=290.862 E(ELEC)=-15298.469 | | E(HARM)=0.000 E(CDIH)=13.056 E(NCS )=0.000 E(NOE )=30.548 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.025 E(kin)=56.124 temperature=3.935 | | Etotal =61.774 grad(E)=0.385 E(BOND)=46.218 E(ANGL)=41.398 | | E(DIHE)=15.364 E(IMPR)=8.284 E(VDW )=21.626 E(ELEC)=69.247 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=6.333 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1539.553 E(kin)=7137.310 temperature=500.405 | | Etotal =-8676.863 grad(E)=35.629 E(BOND)=2293.980 E(ANGL)=2023.290 | | E(DIHE)=1506.730 E(IMPR)=228.056 E(VDW )=376.990 E(ELEC)=-15156.478 | | E(HARM)=0.000 E(CDIH)=15.781 E(NCS )=0.000 E(NOE )=34.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=436.137 E(kin)=52.257 temperature=3.664 | | Etotal =433.023 grad(E)=0.621 E(BOND)=80.901 E(ANGL)=49.779 | | E(DIHE)=56.223 E(IMPR)=12.387 E(VDW )=127.892 E(ELEC)=255.549 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=7.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1864.518 E(kin)=7079.946 temperature=496.383 | | Etotal =-8944.464 grad(E)=35.542 E(BOND)=2303.471 E(ANGL)=2030.635 | | E(DIHE)=1451.326 E(IMPR)=241.406 E(VDW )=229.099 E(ELEC)=-15238.752 | | E(HARM)=0.000 E(CDIH)=11.429 E(NCS )=0.000 E(NOE )=26.923 | | 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)=-1865.623 E(kin)=7126.983 temperature=499.681 | | Etotal =-8992.606 grad(E)=35.298 E(BOND)=2257.867 E(ANGL)=2024.475 | | E(DIHE)=1469.357 E(IMPR)=233.916 E(VDW )=271.906 E(ELEC)=-15295.076 | | E(HARM)=0.000 E(CDIH)=13.456 E(NCS )=0.000 E(NOE )=31.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.044 E(kin)=53.201 temperature=3.730 | | Etotal =56.185 grad(E)=0.416 E(BOND)=47.199 E(ANGL)=45.648 | | E(DIHE)=14.726 E(IMPR)=6.525 E(VDW )=18.282 E(ELEC)=37.793 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=4.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1548.611 E(kin)=7137.023 temperature=500.385 | | Etotal =-8685.634 grad(E)=35.619 E(BOND)=2292.977 E(ANGL)=2023.322 | | E(DIHE)=1505.691 E(IMPR)=228.219 E(VDW )=374.071 E(ELEC)=-15160.328 | | E(HARM)=0.000 E(CDIH)=15.716 E(NCS )=0.000 E(NOE )=34.696 | | 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 1800 steps ----------------------- | E(kin)+E(total)=433.381 E(kin)=52.311 temperature=3.668 | | Etotal =430.209 grad(E)=0.618 E(BOND)=80.375 E(ANGL)=49.669 | | E(DIHE)=55.830 E(IMPR)=12.300 E(VDW )=127.317 E(ELEC)=253.080 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=7.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1670.864 E(kin)=7183.425 temperature=503.638 | | Etotal =-8854.289 grad(E)=35.179 E(BOND)=2235.594 E(ANGL)=2074.741 | | E(DIHE)=1481.243 E(IMPR)=209.275 E(VDW )=214.975 E(ELEC)=-15106.666 | | E(HARM)=0.000 E(CDIH)=9.565 E(NCS )=0.000 E(NOE )=26.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1780.307 E(kin)=7107.921 temperature=498.345 | | Etotal =-8888.228 grad(E)=35.424 E(BOND)=2259.944 E(ANGL)=2053.879 | | E(DIHE)=1471.522 E(IMPR)=231.097 E(VDW )=166.736 E(ELEC)=-15122.020 | | E(HARM)=0.000 E(CDIH)=14.992 E(NCS )=0.000 E(NOE )=35.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.159 E(kin)=52.870 temperature=3.707 | | Etotal =74.048 grad(E)=0.381 E(BOND)=36.908 E(ANGL)=37.871 | | E(DIHE)=14.064 E(IMPR)=7.384 E(VDW )=48.272 E(ELEC)=52.495 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=4.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1554.873 E(kin)=7136.236 temperature=500.330 | | Etotal =-8691.109 grad(E)=35.614 E(BOND)=2292.084 E(ANGL)=2024.148 | | E(DIHE)=1504.768 E(IMPR)=228.297 E(VDW )=368.468 E(ELEC)=-15159.292 | | E(HARM)=0.000 E(CDIH)=15.697 E(NCS )=0.000 E(NOE )=34.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=429.212 E(kin)=52.539 temperature=3.684 | | Etotal =425.800 grad(E)=0.614 E(BOND)=79.694 E(ANGL)=49.636 | | E(DIHE)=55.397 E(IMPR)=12.202 E(VDW )=130.249 E(ELEC)=249.863 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=7.327 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1789.280 E(kin)=7073.825 temperature=495.954 | | Etotal =-8863.105 grad(E)=35.328 E(BOND)=2263.260 E(ANGL)=2018.397 | | E(DIHE)=1469.484 E(IMPR)=233.890 E(VDW )=251.606 E(ELEC)=-15150.093 | | E(HARM)=0.000 E(CDIH)=9.220 E(NCS )=0.000 E(NOE )=41.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1770.033 E(kin)=7144.292 temperature=500.895 | | Etotal =-8914.325 grad(E)=35.501 E(BOND)=2273.270 E(ANGL)=2021.340 | | E(DIHE)=1462.593 E(IMPR)=223.288 E(VDW )=223.134 E(ELEC)=-15166.338 | | E(HARM)=0.000 E(CDIH)=14.490 E(NCS )=0.000 E(NOE )=33.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.192 E(kin)=49.676 temperature=3.483 | | Etotal =59.793 grad(E)=0.350 E(BOND)=44.039 E(ANGL)=48.448 | | E(DIHE)=12.682 E(IMPR)=9.891 E(VDW )=28.766 E(ELEC)=41.316 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=6.157 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-1560.535 E(kin)=7136.448 temperature=500.345 | | Etotal =-8696.983 grad(E)=35.611 E(BOND)=2291.589 E(ANGL)=2024.074 | | E(DIHE)=1503.658 E(IMPR)=228.165 E(VDW )=364.643 E(ELEC)=-15159.478 | | E(HARM)=0.000 E(CDIH)=15.665 E(NCS )=0.000 E(NOE )=34.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=425.003 E(kin)=52.481 temperature=3.680 | | Etotal =421.788 grad(E)=0.609 E(BOND)=79.020 E(ANGL)=49.607 | | E(DIHE)=55.117 E(IMPR)=12.173 E(VDW )=130.696 E(ELEC)=246.647 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=7.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1808.068 E(kin)=7141.920 temperature=500.728 | | Etotal =-8949.989 grad(E)=35.344 E(BOND)=2272.530 E(ANGL)=1988.454 | | E(DIHE)=1488.548 E(IMPR)=216.816 E(VDW )=231.389 E(ELEC)=-15208.620 | | E(HARM)=0.000 E(CDIH)=21.022 E(NCS )=0.000 E(NOE )=39.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1777.805 E(kin)=7135.753 temperature=500.296 | | Etotal =-8913.558 grad(E)=35.489 E(BOND)=2277.950 E(ANGL)=2007.725 | | E(DIHE)=1487.213 E(IMPR)=228.372 E(VDW )=236.537 E(ELEC)=-15198.692 | | E(HARM)=0.000 E(CDIH)=14.784 E(NCS )=0.000 E(NOE )=32.553 | | 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)=31.143 E(kin)=55.236 temperature=3.873 | | Etotal =58.534 grad(E)=0.206 E(BOND)=39.220 E(ANGL)=53.630 | | E(DIHE)=12.414 E(IMPR)=9.715 E(VDW )=12.758 E(ELEC)=32.181 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=6.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1566.106 E(kin)=7136.431 temperature=500.343 | | Etotal =-8702.537 grad(E)=35.608 E(BOND)=2291.239 E(ANGL)=2023.655 | | E(DIHE)=1503.236 E(IMPR)=228.170 E(VDW )=361.358 E(ELEC)=-15160.483 | | E(HARM)=0.000 E(CDIH)=15.642 E(NCS )=0.000 E(NOE )=34.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=420.952 E(kin)=52.554 temperature=3.685 | | Etotal =417.855 grad(E)=0.602 E(BOND)=78.282 E(ANGL)=49.781 | | E(DIHE)=54.504 E(IMPR)=12.116 E(VDW )=130.605 E(ELEC)=243.598 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=7.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1752.326 E(kin)=7153.699 temperature=501.554 | | Etotal =-8906.025 grad(E)=35.324 E(BOND)=2308.529 E(ANGL)=1970.496 | | E(DIHE)=1455.221 E(IMPR)=209.349 E(VDW )=248.929 E(ELEC)=-15150.265 | | E(HARM)=0.000 E(CDIH)=13.409 E(NCS )=0.000 E(NOE )=38.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1797.635 E(kin)=7124.763 temperature=499.525 | | Etotal =-8922.398 grad(E)=35.428 E(BOND)=2274.625 E(ANGL)=1990.773 | | E(DIHE)=1462.253 E(IMPR)=218.076 E(VDW )=233.722 E(ELEC)=-15151.028 | | E(HARM)=0.000 E(CDIH)=17.733 E(NCS )=0.000 E(NOE )=31.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.141 E(kin)=40.480 temperature=2.838 | | Etotal =45.953 grad(E)=0.241 E(BOND)=29.997 E(ANGL)=44.241 | | E(DIHE)=16.378 E(IMPR)=8.119 E(VDW )=12.650 E(ELEC)=36.081 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=6.323 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1571.894 E(kin)=7136.139 temperature=500.323 | | Etotal =-8708.033 grad(E)=35.604 E(BOND)=2290.824 E(ANGL)=2022.833 | | E(DIHE)=1502.212 E(IMPR)=227.918 E(VDW )=358.167 E(ELEC)=-15160.247 | | E(HARM)=0.000 E(CDIH)=15.694 E(NCS )=0.000 E(NOE )=34.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=417.240 E(kin)=52.318 temperature=3.668 | | Etotal =414.088 grad(E)=0.596 E(BOND)=77.486 E(ANGL)=49.915 | | E(DIHE)=54.259 E(IMPR)=12.135 E(VDW )=130.508 E(ELEC)=240.606 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=7.291 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4785 SELRPN: 0 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/ps] : 0.00132 -0.03759 -0.01128 ang. mom. [amu A/ps] : 219352.50773 143981.35809 301731.06771 kin. ener. [Kcal/mol] : 0.44097 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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 12505 exclusions, 4287 interactions(1-4) and 8218 GB exclusions NBONDS: found 571836 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)=-578.272 E(kin)=7259.737 temperature=508.989 | | Etotal =-7838.009 grad(E)=34.808 E(BOND)=2264.589 E(ANGL)=2028.564 | | E(DIHE)=2425.368 E(IMPR)=293.089 E(VDW )=248.929 E(ELEC)=-15150.265 | | E(HARM)=0.000 E(CDIH)=13.409 E(NCS )=0.000 E(NOE )=38.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-925.317 E(kin)=7255.834 temperature=508.715 | | Etotal =-8181.151 grad(E)=34.571 E(BOND)=2212.190 E(ANGL)=1893.352 | | E(DIHE)=2319.308 E(IMPR)=249.582 E(VDW )=236.350 E(ELEC)=-15150.661 | | E(HARM)=0.000 E(CDIH)=16.291 E(NCS )=0.000 E(NOE )=42.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-779.168 E(kin)=7174.910 temperature=503.041 | | Etotal =-7954.078 grad(E)=35.238 E(BOND)=2262.420 E(ANGL)=1998.275 | | E(DIHE)=2347.620 E(IMPR)=265.387 E(VDW )=226.106 E(ELEC)=-15107.832 | | E(HARM)=0.000 E(CDIH)=17.680 E(NCS )=0.000 E(NOE )=36.266 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.461 E(kin)=43.497 temperature=3.050 | | Etotal =84.470 grad(E)=0.301 E(BOND)=35.128 E(ANGL)=48.021 | | E(DIHE)=28.351 E(IMPR)=14.689 E(VDW )=44.760 E(ELEC)=50.872 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=4.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-837.459 E(kin)=7168.919 temperature=502.621 | | Etotal =-8006.378 grad(E)=34.895 E(BOND)=2218.012 E(ANGL)=1986.017 | | E(DIHE)=2322.316 E(IMPR)=280.573 E(VDW )=168.041 E(ELEC)=-15023.021 | | E(HARM)=0.000 E(CDIH)=15.576 E(NCS )=0.000 E(NOE )=26.108 | | 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)=-880.734 E(kin)=7119.082 temperature=499.127 | | Etotal =-7999.816 grad(E)=35.122 E(BOND)=2253.922 E(ANGL)=1965.314 | | E(DIHE)=2323.557 E(IMPR)=275.296 E(VDW )=253.016 E(ELEC)=-15120.388 | | E(HARM)=0.000 E(CDIH)=15.058 E(NCS )=0.000 E(NOE )=34.410 | | 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)=42.814 E(kin)=41.019 temperature=2.876 | | Etotal =55.726 grad(E)=0.306 E(BOND)=26.953 E(ANGL)=37.401 | | E(DIHE)=12.686 E(IMPR)=6.671 E(VDW )=30.535 E(ELEC)=41.110 | | E(HARM)=0.000 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=6.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-829.951 E(kin)=7146.996 temperature=501.084 | | Etotal =-7976.947 grad(E)=35.180 E(BOND)=2258.171 E(ANGL)=1981.794 | | E(DIHE)=2335.588 E(IMPR)=270.341 E(VDW )=239.561 E(ELEC)=-15114.110 | | E(HARM)=0.000 E(CDIH)=16.369 E(NCS )=0.000 E(NOE )=35.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=84.541 E(kin)=50.660 temperature=3.552 | | Etotal =75.122 grad(E)=0.309 E(BOND)=31.596 E(ANGL)=46.087 | | E(DIHE)=25.042 E(IMPR)=12.437 E(VDW )=40.607 E(ELEC)=46.673 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=5.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-895.849 E(kin)=7129.858 temperature=499.883 | | Etotal =-8025.707 grad(E)=35.116 E(BOND)=2235.844 E(ANGL)=2008.518 | | E(DIHE)=2326.677 E(IMPR)=262.327 E(VDW )=262.782 E(ELEC)=-15172.049 | | E(HARM)=0.000 E(CDIH)=15.404 E(NCS )=0.000 E(NOE )=34.790 | | 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)=-856.085 E(kin)=7137.731 temperature=500.435 | | Etotal =-7993.816 grad(E)=35.161 E(BOND)=2252.236 E(ANGL)=1982.847 | | E(DIHE)=2322.661 E(IMPR)=275.542 E(VDW )=173.308 E(ELEC)=-15049.515 | | E(HARM)=0.000 E(CDIH)=17.654 E(NCS )=0.000 E(NOE )=31.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.149 E(kin)=32.253 temperature=2.261 | | Etotal =44.258 grad(E)=0.234 E(BOND)=22.526 E(ANGL)=28.551 | | E(DIHE)=4.991 E(IMPR)=8.191 E(VDW )=50.714 E(ELEC)=80.582 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=5.122 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-838.662 E(kin)=7143.908 temperature=500.868 | | Etotal =-7982.570 grad(E)=35.174 E(BOND)=2256.193 E(ANGL)=1982.145 | | E(DIHE)=2331.279 E(IMPR)=272.075 E(VDW )=217.477 E(ELEC)=-15092.578 | | E(HARM)=0.000 E(CDIH)=16.797 E(NCS )=0.000 E(NOE )=34.043 | | 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 150 steps ----------------------- | E(kin)+E(total)=72.247 E(kin)=45.572 temperature=3.195 | | Etotal =66.920 grad(E)=0.286 E(BOND)=29.026 E(ANGL)=41.085 | | E(DIHE)=21.529 E(IMPR)=11.467 E(VDW )=54.148 E(ELEC)=67.409 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=5.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-872.136 E(kin)=7133.711 temperature=500.153 | | Etotal =-8005.847 grad(E)=35.088 E(BOND)=2232.561 E(ANGL)=2029.456 | | E(DIHE)=2316.497 E(IMPR)=304.327 E(VDW )=302.693 E(ELEC)=-15249.333 | | E(HARM)=0.000 E(CDIH)=9.571 E(NCS )=0.000 E(NOE )=48.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-887.046 E(kin)=7130.079 temperature=499.898 | | Etotal =-8017.125 grad(E)=35.107 E(BOND)=2252.746 E(ANGL)=2010.232 | | E(DIHE)=2318.190 E(IMPR)=283.383 E(VDW )=307.290 E(ELEC)=-15243.938 | | E(HARM)=0.000 E(CDIH)=15.689 E(NCS )=0.000 E(NOE )=39.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.287 E(kin)=44.992 temperature=3.154 | | Etotal =47.444 grad(E)=0.366 E(BOND)=29.168 E(ANGL)=30.668 | | E(DIHE)=12.377 E(IMPR)=16.496 E(VDW )=40.296 E(ELEC)=64.713 | | E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=6.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-850.758 E(kin)=7140.451 temperature=500.625 | | Etotal =-7991.209 grad(E)=35.157 E(BOND)=2255.331 E(ANGL)=1989.167 | | E(DIHE)=2328.007 E(IMPR)=274.902 E(VDW )=239.930 E(ELEC)=-15130.418 | | E(HARM)=0.000 E(CDIH)=16.520 E(NCS )=0.000 E(NOE )=35.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=66.368 E(kin)=45.821 temperature=3.213 | | Etotal =64.384 grad(E)=0.309 E(BOND)=29.100 E(ANGL)=40.608 | | E(DIHE)=20.446 E(IMPR)=13.807 E(VDW )=64.167 E(ELEC)=93.544 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=6.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/ps] : -0.01570 0.06505 -0.05905 ang. mom. [amu A/ps] : 106187.09901 118321.96390-191855.33234 kin. ener. [Kcal/mol] : 2.27722 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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)=-1183.692 E(kin)=6682.671 temperature=468.530 | | Etotal =-7866.363 grad(E)=34.609 E(BOND)=2190.840 E(ANGL)=2088.930 | | E(DIHE)=2316.497 E(IMPR)=426.057 E(VDW )=302.693 E(ELEC)=-15249.333 | | E(HARM)=0.000 E(CDIH)=9.571 E(NCS )=0.000 E(NOE )=48.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1593.603 E(kin)=6823.229 temperature=478.385 | | Etotal =-8416.832 grad(E)=34.136 E(BOND)=2119.058 E(ANGL)=1920.703 | | E(DIHE)=2292.532 E(IMPR)=329.445 E(VDW )=183.420 E(ELEC)=-15307.322 | | E(HARM)=0.000 E(CDIH)=15.892 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1371.697 E(kin)=6828.228 temperature=478.735 | | Etotal =-8199.925 grad(E)=34.457 E(BOND)=2173.748 E(ANGL)=1959.390 | | E(DIHE)=2305.755 E(IMPR)=337.363 E(VDW )=261.250 E(ELEC)=-15290.745 | | E(HARM)=0.000 E(CDIH)=13.867 E(NCS )=0.000 E(NOE )=39.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.932 E(kin)=50.055 temperature=3.509 | | Etotal =167.158 grad(E)=0.270 E(BOND)=32.441 E(ANGL)=59.041 | | E(DIHE)=11.038 E(IMPR)=29.588 E(VDW )=60.978 E(ELEC)=36.476 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=6.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1656.858 E(kin)=6816.417 temperature=477.907 | | Etotal =-8473.275 grad(E)=34.168 E(BOND)=2162.688 E(ANGL)=1864.062 | | E(DIHE)=2305.455 E(IMPR)=318.567 E(VDW )=258.318 E(ELEC)=-15426.625 | | E(HARM)=0.000 E(CDIH)=14.598 E(NCS )=0.000 E(NOE )=29.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1609.825 E(kin)=6782.881 temperature=475.556 | | Etotal =-8392.706 grad(E)=34.155 E(BOND)=2136.673 E(ANGL)=1915.759 | | E(DIHE)=2299.281 E(IMPR)=313.449 E(VDW )=248.272 E(ELEC)=-15354.045 | | E(HARM)=0.000 E(CDIH)=16.596 E(NCS )=0.000 E(NOE )=31.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.371 E(kin)=31.474 temperature=2.207 | | Etotal =47.018 grad(E)=0.146 E(BOND)=28.926 E(ANGL)=32.299 | | E(DIHE)=14.060 E(IMPR)=9.284 E(VDW )=32.921 E(ELEC)=70.284 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=7.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1490.761 E(kin)=6805.554 temperature=477.145 | | Etotal =-8296.316 grad(E)=34.306 E(BOND)=2155.211 E(ANGL)=1937.575 | | E(DIHE)=2302.518 E(IMPR)=325.406 E(VDW )=254.761 E(ELEC)=-15322.395 | | E(HARM)=0.000 E(CDIH)=15.231 E(NCS )=0.000 E(NOE )=35.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.799 E(kin)=47.562 temperature=3.335 | | Etotal =156.101 grad(E)=0.264 E(BOND)=35.891 E(ANGL)=52.349 | | E(DIHE)=13.048 E(IMPR)=24.976 E(VDW )=49.428 E(ELEC)=64.319 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=8.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1622.541 E(kin)=6835.804 temperature=479.266 | | Etotal =-8458.345 grad(E)=34.294 E(BOND)=2153.037 E(ANGL)=1917.760 | | E(DIHE)=2286.171 E(IMPR)=309.633 E(VDW )=364.500 E(ELEC)=-15526.303 | | E(HARM)=0.000 E(CDIH)=7.599 E(NCS )=0.000 E(NOE )=29.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1643.368 E(kin)=6772.457 temperature=474.825 | | Etotal =-8415.825 grad(E)=34.084 E(BOND)=2138.289 E(ANGL)=1901.564 | | E(DIHE)=2314.285 E(IMPR)=314.452 E(VDW )=322.394 E(ELEC)=-15458.984 | | E(HARM)=0.000 E(CDIH)=15.690 E(NCS )=0.000 E(NOE )=36.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.620 E(kin)=45.637 temperature=3.200 | | Etotal =59.536 grad(E)=0.236 E(BOND)=40.320 E(ANGL)=37.038 | | E(DIHE)=9.707 E(IMPR)=11.224 E(VDW )=54.495 E(ELEC)=51.435 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=5.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1541.630 E(kin)=6794.522 temperature=476.372 | | Etotal =-8336.152 grad(E)=34.232 E(BOND)=2149.570 E(ANGL)=1925.571 | | E(DIHE)=2306.440 E(IMPR)=321.754 E(VDW )=277.305 E(ELEC)=-15367.925 | | E(HARM)=0.000 E(CDIH)=15.384 E(NCS )=0.000 E(NOE )=35.747 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.357 E(kin)=49.455 temperature=3.467 | | Etotal =143.528 grad(E)=0.276 E(BOND)=38.266 E(ANGL)=50.719 | | E(DIHE)=13.254 E(IMPR)=22.012 E(VDW )=60.292 E(ELEC)=88.237 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=7.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1593.195 E(kin)=6826.633 temperature=478.623 | | Etotal =-8419.828 grad(E)=33.936 E(BOND)=2102.260 E(ANGL)=1945.239 | | E(DIHE)=2285.821 E(IMPR)=305.435 E(VDW )=319.703 E(ELEC)=-15421.290 | | E(HARM)=0.000 E(CDIH)=9.498 E(NCS )=0.000 E(NOE )=33.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1642.156 E(kin)=6770.036 temperature=474.655 | | Etotal =-8412.192 grad(E)=34.154 E(BOND)=2140.015 E(ANGL)=1937.604 | | E(DIHE)=2286.265 E(IMPR)=314.927 E(VDW )=286.260 E(ELEC)=-15425.074 | | E(HARM)=0.000 E(CDIH)=15.638 E(NCS )=0.000 E(NOE )=32.173 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.789 E(kin)=48.219 temperature=3.381 | | Etotal =56.482 grad(E)=0.333 E(BOND)=39.805 E(ANGL)=27.035 | | E(DIHE)=6.236 E(IMPR)=8.956 E(VDW )=32.601 E(ELEC)=57.630 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=5.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1566.762 E(kin)=6788.400 temperature=475.943 | | Etotal =-8355.162 grad(E)=34.212 E(BOND)=2147.181 E(ANGL)=1928.579 | | E(DIHE)=2301.396 E(IMPR)=320.048 E(VDW )=279.544 E(ELEC)=-15382.212 | | E(HARM)=0.000 E(CDIH)=15.448 E(NCS )=0.000 E(NOE )=34.853 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.245 E(kin)=50.279 temperature=3.525 | | Etotal =131.651 grad(E)=0.293 E(BOND)=38.878 E(ANGL)=46.251 | | E(DIHE)=14.758 E(IMPR)=19.804 E(VDW )=54.837 E(ELEC)=85.334 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=7.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/ps] : 0.00932 0.00764 0.00421 ang. mom. [amu A/ps] :-281290.15452-137508.63325-336329.56217 kin. ener. [Kcal/mol] : 0.04659 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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)=-1849.974 E(kin)=6430.443 temperature=450.846 | | Etotal =-8280.417 grad(E)=33.539 E(BOND)=2063.170 E(ANGL)=2001.565 | | E(DIHE)=2285.821 E(IMPR)=427.609 E(VDW )=319.703 E(ELEC)=-15421.290 | | E(HARM)=0.000 E(CDIH)=9.498 E(NCS )=0.000 E(NOE )=33.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2212.059 E(kin)=6499.116 temperature=455.661 | | Etotal =-8711.175 grad(E)=33.600 E(BOND)=2064.115 E(ANGL)=1826.487 | | E(DIHE)=2292.387 E(IMPR)=330.628 E(VDW )=214.331 E(ELEC)=-15481.263 | | E(HARM)=0.000 E(CDIH)=12.936 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2047.899 E(kin)=6465.947 temperature=453.335 | | Etotal =-8513.845 grad(E)=33.753 E(BOND)=2085.126 E(ANGL)=1903.866 | | E(DIHE)=2280.779 E(IMPR)=357.762 E(VDW )=237.411 E(ELEC)=-15421.675 | | E(HARM)=0.000 E(CDIH)=12.363 E(NCS )=0.000 E(NOE )=30.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.536 E(kin)=56.353 temperature=3.951 | | Etotal =109.187 grad(E)=0.464 E(BOND)=38.875 E(ANGL)=58.759 | | E(DIHE)=9.367 E(IMPR)=20.579 E(VDW )=35.048 E(ELEC)=34.516 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=5.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2184.301 E(kin)=6495.958 temperature=455.439 | | Etotal =-8680.258 grad(E)=33.417 E(BOND)=1997.698 E(ANGL)=1856.380 | | E(DIHE)=2294.656 E(IMPR)=324.609 E(VDW )=240.539 E(ELEC)=-15439.008 | | E(HARM)=0.000 E(CDIH)=22.612 E(NCS )=0.000 E(NOE )=22.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2202.137 E(kin)=6414.696 temperature=449.742 | | Etotal =-8616.833 grad(E)=33.573 E(BOND)=2068.334 E(ANGL)=1838.976 | | E(DIHE)=2303.809 E(IMPR)=321.897 E(VDW )=260.048 E(ELEC)=-15461.123 | | E(HARM)=0.000 E(CDIH)=14.855 E(NCS )=0.000 E(NOE )=36.371 | | 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)=30.833 E(kin)=49.022 temperature=3.437 | | Etotal =53.867 grad(E)=0.261 E(BOND)=42.488 E(ANGL)=40.750 | | E(DIHE)=4.710 E(IMPR)=11.161 E(VDW )=14.872 E(ELEC)=33.101 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=8.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2125.018 E(kin)=6440.321 temperature=451.538 | | Etotal =-8565.339 grad(E)=33.663 E(BOND)=2076.730 E(ANGL)=1871.421 | | E(DIHE)=2292.294 E(IMPR)=339.830 E(VDW )=248.729 E(ELEC)=-15441.399 | | E(HARM)=0.000 E(CDIH)=13.609 E(NCS )=0.000 E(NOE )=33.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=108.547 E(kin)=58.703 temperature=4.116 | | Etotal =100.316 grad(E)=0.387 E(BOND)=41.578 E(ANGL)=60.078 | | E(DIHE)=13.695 E(IMPR)=24.405 E(VDW )=29.204 E(ELEC)=39.148 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=8.040 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2346.476 E(kin)=6394.847 temperature=448.350 | | Etotal =-8741.323 grad(E)=33.519 E(BOND)=2051.827 E(ANGL)=1802.704 | | E(DIHE)=2281.627 E(IMPR)=372.164 E(VDW )=222.350 E(ELEC)=-15526.808 | | E(HARM)=0.000 E(CDIH)=12.899 E(NCS )=0.000 E(NOE )=41.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2262.725 E(kin)=6437.018 temperature=451.307 | | Etotal =-8699.743 grad(E)=33.436 E(BOND)=2059.550 E(ANGL)=1839.927 | | E(DIHE)=2295.094 E(IMPR)=340.286 E(VDW )=277.820 E(ELEC)=-15565.237 | | E(HARM)=0.000 E(CDIH)=14.107 E(NCS )=0.000 E(NOE )=38.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.128 E(kin)=33.462 temperature=2.346 | | Etotal =53.129 grad(E)=0.195 E(BOND)=36.508 E(ANGL)=30.611 | | E(DIHE)=8.153 E(IMPR)=13.440 E(VDW )=24.588 E(ELEC)=32.407 | | E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=7.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2170.920 E(kin)=6439.220 temperature=451.461 | | Etotal =-8610.140 grad(E)=33.587 E(BOND)=2071.003 E(ANGL)=1860.923 | | E(DIHE)=2293.227 E(IMPR)=339.982 E(VDW )=258.426 E(ELEC)=-15482.678 | | E(HARM)=0.000 E(CDIH)=13.775 E(NCS )=0.000 E(NOE )=35.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.276 E(kin)=51.701 temperature=3.625 | | Etotal =108.001 grad(E)=0.352 E(BOND)=40.772 E(ANGL)=54.212 | | E(DIHE)=12.204 E(IMPR)=21.385 E(VDW )=30.954 E(ELEC)=69.136 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=8.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2393.572 E(kin)=6338.377 temperature=444.391 | | Etotal =-8731.949 grad(E)=33.911 E(BOND)=2068.998 E(ANGL)=1909.918 | | E(DIHE)=2292.418 E(IMPR)=345.326 E(VDW )=373.739 E(ELEC)=-15766.609 | | E(HARM)=0.000 E(CDIH)=15.307 E(NCS )=0.000 E(NOE )=28.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2316.606 E(kin)=6423.747 temperature=450.376 | | Etotal =-8740.354 grad(E)=33.410 E(BOND)=2058.745 E(ANGL)=1851.332 | | E(DIHE)=2281.145 E(IMPR)=354.623 E(VDW )=276.630 E(ELEC)=-15608.276 | | E(HARM)=0.000 E(CDIH)=12.290 E(NCS )=0.000 E(NOE )=33.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.972 E(kin)=53.067 temperature=3.721 | | Etotal =62.342 grad(E)=0.301 E(BOND)=37.368 E(ANGL)=28.445 | | E(DIHE)=6.644 E(IMPR)=14.958 E(VDW )=42.227 E(ELEC)=79.411 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=4.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2207.342 E(kin)=6435.352 temperature=451.190 | | Etotal =-8642.694 grad(E)=33.543 E(BOND)=2067.939 E(ANGL)=1858.525 | | E(DIHE)=2290.207 E(IMPR)=343.642 E(VDW )=262.977 E(ELEC)=-15514.077 | | E(HARM)=0.000 E(CDIH)=13.404 E(NCS )=0.000 E(NOE )=34.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.935 E(kin)=52.475 temperature=3.679 | | Etotal =113.573 grad(E)=0.349 E(BOND)=40.300 E(ANGL)=49.232 | | E(DIHE)=12.252 E(IMPR)=20.955 E(VDW )=35.022 E(ELEC)=90.106 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=7.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/ps] : 0.09146 0.03907 -0.03830 ang. mom. [amu A/ps] : 86834.54976-200922.34033 5830.26815 kin. ener. [Kcal/mol] : 3.24740 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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)=-2464.694 E(kin)=6110.298 temperature=428.400 | | Etotal =-8574.992 grad(E)=33.603 E(BOND)=2030.759 E(ANGL)=1966.983 | | E(DIHE)=2292.418 E(IMPR)=483.456 E(VDW )=373.739 E(ELEC)=-15766.609 | | E(HARM)=0.000 E(CDIH)=15.307 E(NCS )=0.000 E(NOE )=28.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3008.737 E(kin)=6010.237 temperature=421.385 | | Etotal =-9018.974 grad(E)=33.027 E(BOND)=1996.359 E(ANGL)=1784.226 | | E(DIHE)=2292.574 E(IMPR)=366.361 E(VDW )=271.969 E(ELEC)=-15775.173 | | E(HARM)=0.000 E(CDIH)=13.625 E(NCS )=0.000 E(NOE )=31.083 | | 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)=-2798.841 E(kin)=6127.424 temperature=429.601 | | Etotal =-8926.265 grad(E)=32.851 E(BOND)=2024.567 E(ANGL)=1806.220 | | E(DIHE)=2292.443 E(IMPR)=394.719 E(VDW )=301.840 E(ELEC)=-15791.815 | | E(HARM)=0.000 E(CDIH)=13.777 E(NCS )=0.000 E(NOE )=31.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.264 E(kin)=49.552 temperature=3.474 | | Etotal =141.985 grad(E)=0.417 E(BOND)=43.298 E(ANGL)=53.640 | | E(DIHE)=4.282 E(IMPR)=35.616 E(VDW )=42.390 E(ELEC)=25.060 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=3.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3082.840 E(kin)=6060.296 temperature=424.894 | | Etotal =-9143.137 grad(E)=32.354 E(BOND)=1961.186 E(ANGL)=1742.752 | | E(DIHE)=2302.197 E(IMPR)=345.184 E(VDW )=400.600 E(ELEC)=-15933.960 | | E(HARM)=0.000 E(CDIH)=6.774 E(NCS )=0.000 E(NOE )=32.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3009.821 E(kin)=6070.910 temperature=425.639 | | Etotal =-9080.731 grad(E)=32.533 E(BOND)=1991.710 E(ANGL)=1745.233 | | E(DIHE)=2289.555 E(IMPR)=355.462 E(VDW )=359.979 E(ELEC)=-15867.962 | | E(HARM)=0.000 E(CDIH)=12.817 E(NCS )=0.000 E(NOE )=32.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.186 E(kin)=39.511 temperature=2.770 | | Etotal =56.005 grad(E)=0.342 E(BOND)=31.306 E(ANGL)=28.684 | | E(DIHE)=4.889 E(IMPR)=14.657 E(VDW )=34.085 E(ELEC)=49.891 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=5.483 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2904.331 E(kin)=6099.167 temperature=427.620 | | Etotal =-9003.498 grad(E)=32.692 E(BOND)=2008.139 E(ANGL)=1775.726 | | E(DIHE)=2290.999 E(IMPR)=375.091 E(VDW )=330.909 E(ELEC)=-15829.888 | | E(HARM)=0.000 E(CDIH)=13.297 E(NCS )=0.000 E(NOE )=32.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.930 E(kin)=52.978 temperature=3.714 | | Etotal =132.715 grad(E)=0.413 E(BOND)=41.198 E(ANGL)=52.724 | | E(DIHE)=4.817 E(IMPR)=33.570 E(VDW )=48.212 E(ELEC)=54.847 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=4.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3096.857 E(kin)=6062.443 temperature=425.045 | | Etotal =-9159.300 grad(E)=32.352 E(BOND)=1987.702 E(ANGL)=1713.885 | | E(DIHE)=2288.558 E(IMPR)=354.231 E(VDW )=363.558 E(ELEC)=-15905.499 | | E(HARM)=0.000 E(CDIH)=10.442 E(NCS )=0.000 E(NOE )=27.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3066.166 E(kin)=6064.094 temperature=425.161 | | Etotal =-9130.260 grad(E)=32.413 E(BOND)=1983.800 E(ANGL)=1745.238 | | E(DIHE)=2302.343 E(IMPR)=346.795 E(VDW )=340.585 E(ELEC)=-15895.279 | | E(HARM)=0.000 E(CDIH)=13.897 E(NCS )=0.000 E(NOE )=32.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.220 E(kin)=30.383 temperature=2.130 | | Etotal =35.127 grad(E)=0.260 E(BOND)=30.457 E(ANGL)=34.987 | | E(DIHE)=7.509 E(IMPR)=13.808 E(VDW )=21.081 E(ELEC)=39.190 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=5.616 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2958.276 E(kin)=6087.476 temperature=426.800 | | Etotal =-9045.752 grad(E)=32.599 E(BOND)=2000.026 E(ANGL)=1765.563 | | E(DIHE)=2294.780 E(IMPR)=365.659 E(VDW )=334.135 E(ELEC)=-15851.685 | | E(HARM)=0.000 E(CDIH)=13.497 E(NCS )=0.000 E(NOE )=32.273 | | 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 150 steps ----------------------- | E(kin)+E(total)=150.052 E(kin)=49.520 temperature=3.472 | | Etotal =125.396 grad(E)=0.392 E(BOND)=39.653 E(ANGL)=49.677 | | E(DIHE)=7.928 E(IMPR)=31.508 E(VDW )=41.456 E(ELEC)=58.886 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=4.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3146.323 E(kin)=6128.575 temperature=429.682 | | Etotal =-9274.898 grad(E)=31.845 E(BOND)=1951.776 E(ANGL)=1681.310 | | E(DIHE)=2305.263 E(IMPR)=346.813 E(VDW )=443.031 E(ELEC)=-16050.780 | | E(HARM)=0.000 E(CDIH)=10.964 E(NCS )=0.000 E(NOE )=36.726 | | 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)=-3106.995 E(kin)=6068.907 temperature=425.498 | | Etotal =-9175.903 grad(E)=32.279 E(BOND)=1978.569 E(ANGL)=1730.974 | | E(DIHE)=2304.074 E(IMPR)=341.703 E(VDW )=400.560 E(ELEC)=-15972.599 | | E(HARM)=0.000 E(CDIH)=11.183 E(NCS )=0.000 E(NOE )=29.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.819 E(kin)=42.637 temperature=2.989 | | Etotal =50.878 grad(E)=0.353 E(BOND)=27.995 E(ANGL)=34.925 | | E(DIHE)=5.889 E(IMPR)=11.580 E(VDW )=29.396 E(ELEC)=55.505 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=3.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2995.456 E(kin)=6082.834 temperature=426.475 | | Etotal =-9078.290 grad(E)=32.519 E(BOND)=1994.662 E(ANGL)=1756.916 | | E(DIHE)=2297.104 E(IMPR)=359.670 E(VDW )=350.741 E(ELEC)=-15881.914 | | E(HARM)=0.000 E(CDIH)=12.919 E(NCS )=0.000 E(NOE )=31.613 | | 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 200 steps ----------------------- | E(kin)+E(total)=145.518 E(kin)=48.562 temperature=3.405 | | Etotal =124.966 grad(E)=0.407 E(BOND)=38.230 E(ANGL)=48.787 | | E(DIHE)=8.486 E(IMPR)=29.761 E(VDW )=48.293 E(ELEC)=78.180 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=4.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/ps] : -0.02767 0.00318 -0.00823 ang. mom. [amu A/ps] : 445406.40015 43376.58954 28786.36857 kin. ener. [Kcal/mol] : 0.24121 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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)=-3370.642 E(kin)=5749.746 temperature=403.121 | | Etotal =-9120.388 grad(E)=31.626 E(BOND)=1916.505 E(ANGL)=1732.365 | | E(DIHE)=2305.263 E(IMPR)=485.538 E(VDW )=443.031 E(ELEC)=-16050.780 | | E(HARM)=0.000 E(CDIH)=10.964 E(NCS )=0.000 E(NOE )=36.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3746.226 E(kin)=5751.330 temperature=403.232 | | Etotal =-9497.556 grad(E)=30.850 E(BOND)=1844.597 E(ANGL)=1627.587 | | E(DIHE)=2279.401 E(IMPR)=354.683 E(VDW )=329.090 E(ELEC)=-15979.351 | | E(HARM)=0.000 E(CDIH)=12.206 E(NCS )=0.000 E(NOE )=34.232 | | 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)=-3602.161 E(kin)=5750.825 temperature=403.197 | | Etotal =-9352.986 grad(E)=31.405 E(BOND)=1905.278 E(ANGL)=1685.282 | | E(DIHE)=2285.108 E(IMPR)=379.533 E(VDW )=378.870 E(ELEC)=-16030.393 | | E(HARM)=0.000 E(CDIH)=10.296 E(NCS )=0.000 E(NOE )=33.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.469 E(kin)=43.032 temperature=3.017 | | Etotal =82.144 grad(E)=0.261 E(BOND)=29.939 E(ANGL)=31.918 | | E(DIHE)=10.366 E(IMPR)=37.305 E(VDW )=34.063 E(ELEC)=18.298 | | E(HARM)=0.000 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=5.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3808.909 E(kin)=5748.039 temperature=403.002 | | Etotal =-9556.948 grad(E)=30.895 E(BOND)=1880.811 E(ANGL)=1594.325 | | E(DIHE)=2278.545 E(IMPR)=360.310 E(VDW )=403.628 E(ELEC)=-16123.004 | | E(HARM)=0.000 E(CDIH)=8.218 E(NCS )=0.000 E(NOE )=40.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3743.877 E(kin)=5713.494 temperature=400.580 | | Etotal =-9457.372 grad(E)=31.264 E(BOND)=1876.461 E(ANGL)=1641.831 | | E(DIHE)=2287.676 E(IMPR)=353.979 E(VDW )=366.002 E(ELEC)=-16027.559 | | E(HARM)=0.000 E(CDIH)=11.494 E(NCS )=0.000 E(NOE )=32.743 | | 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)=22.367 E(kin)=32.579 temperature=2.284 | | Etotal =44.039 grad(E)=0.189 E(BOND)=22.703 E(ANGL)=33.942 | | E(DIHE)=9.239 E(IMPR)=12.515 E(VDW )=22.361 E(ELEC)=59.321 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=5.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3673.019 E(kin)=5732.160 temperature=401.888 | | Etotal =-9405.179 grad(E)=31.334 E(BOND)=1890.869 E(ANGL)=1663.557 | | E(DIHE)=2286.392 E(IMPR)=366.756 E(VDW )=372.436 E(ELEC)=-16028.976 | | E(HARM)=0.000 E(CDIH)=10.895 E(NCS )=0.000 E(NOE )=32.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=100.594 E(kin)=42.485 temperature=2.979 | | Etotal =84.069 grad(E)=0.239 E(BOND)=30.224 E(ANGL)=39.464 | | E(DIHE)=9.902 E(IMPR)=30.617 E(VDW )=29.522 E(ELEC)=43.920 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=5.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3803.050 E(kin)=5680.469 temperature=398.264 | | Etotal =-9483.518 grad(E)=31.350 E(BOND)=1849.581 E(ANGL)=1639.505 | | E(DIHE)=2290.392 E(IMPR)=339.177 E(VDW )=341.586 E(ELEC)=-15990.492 | | E(HARM)=0.000 E(CDIH)=13.496 E(NCS )=0.000 E(NOE )=33.236 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3800.734 E(kin)=5703.558 temperature=399.883 | | Etotal =-9504.292 grad(E)=31.220 E(BOND)=1876.925 E(ANGL)=1614.947 | | E(DIHE)=2278.269 E(IMPR)=354.247 E(VDW )=370.979 E(ELEC)=-16048.741 | | E(HARM)=0.000 E(CDIH)=12.524 E(NCS )=0.000 E(NOE )=36.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.611 E(kin)=38.474 temperature=2.697 | | Etotal =39.821 grad(E)=0.320 E(BOND)=25.806 E(ANGL)=23.721 | | E(DIHE)=8.206 E(IMPR)=13.768 E(VDW )=26.955 E(ELEC)=25.168 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=5.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3715.590 E(kin)=5722.626 temperature=401.220 | | Etotal =-9438.216 grad(E)=31.296 E(BOND)=1886.221 E(ANGL)=1647.353 | | E(DIHE)=2283.684 E(IMPR)=362.587 E(VDW )=371.950 E(ELEC)=-16035.564 | | E(HARM)=0.000 E(CDIH)=11.438 E(NCS )=0.000 E(NOE )=34.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=102.140 E(kin)=43.342 temperature=3.039 | | Etotal =86.159 grad(E)=0.274 E(BOND)=29.567 E(ANGL)=41.844 | | E(DIHE)=10.123 E(IMPR)=26.887 E(VDW )=28.700 E(ELEC)=39.798 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=5.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3810.316 E(kin)=5631.951 temperature=394.863 | | Etotal =-9442.267 grad(E)=31.569 E(BOND)=1873.429 E(ANGL)=1673.127 | | E(DIHE)=2284.550 E(IMPR)=362.675 E(VDW )=266.899 E(ELEC)=-15947.532 | | E(HARM)=0.000 E(CDIH)=10.264 E(NCS )=0.000 E(NOE )=34.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3792.858 E(kin)=5706.194 temperature=400.068 | | Etotal =-9499.052 grad(E)=31.224 E(BOND)=1872.604 E(ANGL)=1643.822 | | E(DIHE)=2294.018 E(IMPR)=352.977 E(VDW )=283.450 E(ELEC)=-15995.130 | | E(HARM)=0.000 E(CDIH)=13.198 E(NCS )=0.000 E(NOE )=36.008 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.741 E(kin)=34.347 temperature=2.408 | | Etotal =41.078 grad(E)=0.343 E(BOND)=28.514 E(ANGL)=24.574 | | E(DIHE)=6.253 E(IMPR)=10.182 E(VDW )=29.451 E(ELEC)=23.049 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=3.746 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3734.907 E(kin)=5718.518 temperature=400.932 | | Etotal =-9453.425 grad(E)=31.278 E(BOND)=1882.817 E(ANGL)=1646.471 | | E(DIHE)=2286.268 E(IMPR)=360.184 E(VDW )=349.825 E(ELEC)=-16025.456 | | E(HARM)=0.000 E(CDIH)=11.878 E(NCS )=0.000 E(NOE )=34.588 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.139 E(kin)=41.886 temperature=2.937 | | Etotal =81.751 grad(E)=0.295 E(BOND)=29.895 E(ANGL)=38.295 | | E(DIHE)=10.327 E(IMPR)=24.195 E(VDW )=47.991 E(ELEC)=40.340 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=5.224 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/ps] : -0.04068 0.02354 0.05375 ang. mom. [amu A/ps] : -38492.80021 -70833.93740 112424.64885 kin. ener. [Kcal/mol] : 1.45774 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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)=-3989.129 E(kin)=5295.539 temperature=371.276 | | Etotal =-9284.668 grad(E)=31.423 E(BOND)=1836.159 E(ANGL)=1722.926 | | E(DIHE)=2284.550 E(IMPR)=507.745 E(VDW )=266.899 E(ELEC)=-15947.532 | | E(HARM)=0.000 E(CDIH)=10.264 E(NCS )=0.000 E(NOE )=34.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4471.048 E(kin)=5425.466 temperature=380.386 | | Etotal =-9896.514 grad(E)=30.315 E(BOND)=1788.261 E(ANGL)=1498.151 | | E(DIHE)=2283.026 E(IMPR)=324.009 E(VDW )=296.533 E(ELEC)=-16116.906 | | E(HARM)=0.000 E(CDIH)=9.483 E(NCS )=0.000 E(NOE )=20.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4278.248 E(kin)=5410.575 temperature=379.342 | | Etotal =-9688.823 grad(E)=30.449 E(BOND)=1798.958 E(ANGL)=1582.895 | | E(DIHE)=2289.668 E(IMPR)=388.876 E(VDW )=275.493 E(ELEC)=-16068.146 | | E(HARM)=0.000 E(CDIH)=11.132 E(NCS )=0.000 E(NOE )=32.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.443 E(kin)=48.143 temperature=3.375 | | Etotal =129.628 grad(E)=0.365 E(BOND)=38.917 E(ANGL)=41.559 | | E(DIHE)=7.744 E(IMPR)=34.699 E(VDW )=16.424 E(ELEC)=52.088 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=4.740 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4541.012 E(kin)=5377.504 temperature=377.023 | | Etotal =-9918.515 grad(E)=30.116 E(BOND)=1808.797 E(ANGL)=1532.557 | | E(DIHE)=2280.671 E(IMPR)=372.804 E(VDW )=377.890 E(ELEC)=-16335.315 | | E(HARM)=0.000 E(CDIH)=6.931 E(NCS )=0.000 E(NOE )=37.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4530.008 E(kin)=5355.035 temperature=375.448 | | Etotal =-9885.043 grad(E)=30.147 E(BOND)=1774.127 E(ANGL)=1516.569 | | E(DIHE)=2288.698 E(IMPR)=361.024 E(VDW )=338.745 E(ELEC)=-16208.599 | | E(HARM)=0.000 E(CDIH)=11.435 E(NCS )=0.000 E(NOE )=32.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.770 E(kin)=38.562 temperature=2.704 | | Etotal =36.138 grad(E)=0.250 E(BOND)=35.703 E(ANGL)=33.531 | | E(DIHE)=4.897 E(IMPR)=16.486 E(VDW )=39.179 E(ELEC)=71.341 | | E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=3.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4404.128 E(kin)=5382.805 temperature=377.395 | | Etotal =-9786.933 grad(E)=30.298 E(BOND)=1786.542 E(ANGL)=1549.732 | | E(DIHE)=2289.183 E(IMPR)=374.950 E(VDW )=307.119 E(ELEC)=-16138.372 | | E(HARM)=0.000 E(CDIH)=11.283 E(NCS )=0.000 E(NOE )=32.630 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.911 E(kin)=51.707 temperature=3.625 | | Etotal =136.676 grad(E)=0.347 E(BOND)=39.355 E(ANGL)=50.254 | | E(DIHE)=6.497 E(IMPR)=30.526 E(VDW )=43.619 E(ELEC)=93.985 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=4.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4682.527 E(kin)=5434.836 temperature=381.043 | | Etotal =-10117.363 grad(E)=29.656 E(BOND)=1758.532 E(ANGL)=1449.006 | | E(DIHE)=2285.839 E(IMPR)=326.009 E(VDW )=520.148 E(ELEC)=-16500.175 | | E(HARM)=0.000 E(CDIH)=12.700 E(NCS )=0.000 E(NOE )=30.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4607.167 E(kin)=5367.404 temperature=376.315 | | Etotal =-9974.571 grad(E)=30.086 E(BOND)=1778.741 E(ANGL)=1515.045 | | E(DIHE)=2293.130 E(IMPR)=343.092 E(VDW )=453.695 E(ELEC)=-16406.181 | | E(HARM)=0.000 E(CDIH)=10.297 E(NCS )=0.000 E(NOE )=37.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.878 E(kin)=39.864 temperature=2.795 | | Etotal =57.241 grad(E)=0.284 E(BOND)=31.372 E(ANGL)=26.624 | | E(DIHE)=4.170 E(IMPR)=17.288 E(VDW )=44.299 E(ELEC)=54.832 | | E(HARM)=0.000 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=7.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4471.808 E(kin)=5377.671 temperature=377.035 | | Etotal =-9849.479 grad(E)=30.227 E(BOND)=1783.942 E(ANGL)=1538.170 | | E(DIHE)=2290.498 E(IMPR)=364.331 E(VDW )=355.978 E(ELEC)=-16227.642 | | E(HARM)=0.000 E(CDIH)=10.955 E(NCS )=0.000 E(NOE )=34.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.670 E(kin)=48.629 temperature=3.409 | | Etotal =146.184 grad(E)=0.343 E(BOND)=37.069 E(ANGL)=46.769 | | E(DIHE)=6.115 E(IMPR)=30.763 E(VDW )=81.834 E(ELEC)=151.093 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=5.909 | | 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 576676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4681.973 E(kin)=5378.141 temperature=377.068 | | Etotal =-10060.114 grad(E)=29.855 E(BOND)=1786.808 E(ANGL)=1487.543 | | E(DIHE)=2302.325 E(IMPR)=327.366 E(VDW )=430.098 E(ELEC)=-16440.291 | | E(HARM)=0.000 E(CDIH)=10.872 E(NCS )=0.000 E(NOE )=35.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4736.315 E(kin)=5347.021 temperature=374.886 | | Etotal =-10083.336 grad(E)=29.938 E(BOND)=1771.998 E(ANGL)=1495.782 | | E(DIHE)=2274.931 E(IMPR)=331.734 E(VDW )=457.537 E(ELEC)=-16460.643 | | E(HARM)=0.000 E(CDIH)=11.000 E(NCS )=0.000 E(NOE )=34.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.450 E(kin)=35.683 temperature=2.502 | | Etotal =45.695 grad(E)=0.231 E(BOND)=34.231 E(ANGL)=22.230 | | E(DIHE)=13.517 E(IMPR)=8.191 E(VDW )=20.803 E(ELEC)=32.385 | | E(HARM)=0.000 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=3.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4537.934 E(kin)=5370.009 temperature=376.498 | | Etotal =-9907.943 grad(E)=30.155 E(BOND)=1780.956 E(ANGL)=1527.573 | | E(DIHE)=2286.607 E(IMPR)=356.181 E(VDW )=381.368 E(ELEC)=-16285.892 | | E(HARM)=0.000 E(CDIH)=10.966 E(NCS )=0.000 E(NOE )=34.299 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.500 E(kin)=47.624 temperature=3.339 | | Etotal =163.718 grad(E)=0.342 E(BOND)=36.746 E(ANGL)=45.836 | | E(DIHE)=10.916 E(IMPR)=30.427 E(VDW )=84.052 E(ELEC)=166.022 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=5.410 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/ps] : 0.03096 0.01404 -0.04127 ang. mom. [amu A/ps] : 133966.91610 81765.07882 -4459.19940 kin. ener. [Kcal/mol] : 0.81737 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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)=-4938.290 E(kin)=4974.573 temperature=348.773 | | Etotal =-9912.863 grad(E)=29.807 E(BOND)=1755.640 E(ANGL)=1535.015 | | E(DIHE)=2302.325 E(IMPR)=458.312 E(VDW )=430.098 E(ELEC)=-16440.291 | | E(HARM)=0.000 E(CDIH)=10.872 E(NCS )=0.000 E(NOE )=35.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5389.118 E(kin)=5001.652 temperature=350.672 | | Etotal =-10390.770 grad(E)=28.854 E(BOND)=1728.977 E(ANGL)=1411.594 | | E(DIHE)=2283.078 E(IMPR)=327.559 E(VDW )=522.974 E(ELEC)=-16709.179 | | E(HARM)=0.000 E(CDIH)=8.779 E(NCS )=0.000 E(NOE )=35.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5201.363 E(kin)=5047.869 temperature=353.912 | | Etotal =-10249.233 grad(E)=29.107 E(BOND)=1720.837 E(ANGL)=1478.985 | | E(DIHE)=2278.456 E(IMPR)=350.593 E(VDW )=460.801 E(ELEC)=-16583.447 | | E(HARM)=0.000 E(CDIH)=9.500 E(NCS )=0.000 E(NOE )=35.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.745 E(kin)=36.155 temperature=2.535 | | Etotal =125.078 grad(E)=0.236 E(BOND)=34.813 E(ANGL)=28.139 | | E(DIHE)=10.157 E(IMPR)=32.051 E(VDW )=23.379 E(ELEC)=70.167 | | E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=4.227 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5467.615 E(kin)=4989.501 temperature=349.820 | | Etotal =-10457.117 grad(E)=28.590 E(BOND)=1693.632 E(ANGL)=1411.206 | | E(DIHE)=2267.457 E(IMPR)=359.161 E(VDW )=454.045 E(ELEC)=-16692.348 | | E(HARM)=0.000 E(CDIH)=7.840 E(NCS )=0.000 E(NOE )=41.891 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5437.416 E(kin)=5000.586 temperature=350.597 | | Etotal =-10438.002 grad(E)=28.778 E(BOND)=1698.192 E(ANGL)=1398.681 | | E(DIHE)=2284.663 E(IMPR)=338.898 E(VDW )=553.979 E(ELEC)=-16760.436 | | E(HARM)=0.000 E(CDIH)=10.970 E(NCS )=0.000 E(NOE )=37.051 | | 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)=21.285 E(kin)=26.047 temperature=1.826 | | Etotal =29.492 grad(E)=0.154 E(BOND)=24.465 E(ANGL)=20.017 | | E(DIHE)=6.104 E(IMPR)=13.909 E(VDW )=48.060 E(ELEC)=43.801 | | E(HARM)=0.000 E(CDIH)=2.641 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5319.390 E(kin)=5024.227 temperature=352.254 | | Etotal =-10343.617 grad(E)=28.943 E(BOND)=1709.514 E(ANGL)=1438.833 | | E(DIHE)=2281.560 E(IMPR)=344.746 E(VDW )=507.390 E(ELEC)=-16671.941 | | E(HARM)=0.000 E(CDIH)=10.235 E(NCS )=0.000 E(NOE )=36.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.664 E(kin)=39.392 temperature=2.762 | | Etotal =131.017 grad(E)=0.259 E(BOND)=32.147 E(ANGL)=46.994 | | E(DIHE)=8.936 E(IMPR)=25.388 E(VDW )=59.990 E(ELEC)=106.077 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=4.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5485.108 E(kin)=4962.936 temperature=347.957 | | Etotal =-10448.044 grad(E)=28.884 E(BOND)=1671.065 E(ANGL)=1457.707 | | E(DIHE)=2306.451 E(IMPR)=317.243 E(VDW )=457.300 E(ELEC)=-16702.334 | | E(HARM)=0.000 E(CDIH)=12.498 E(NCS )=0.000 E(NOE )=32.025 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5474.101 E(kin)=4994.162 temperature=350.146 | | Etotal =-10468.262 grad(E)=28.717 E(BOND)=1695.033 E(ANGL)=1403.647 | | E(DIHE)=2286.103 E(IMPR)=339.393 E(VDW )=453.693 E(ELEC)=-16690.880 | | E(HARM)=0.000 E(CDIH)=10.860 E(NCS )=0.000 E(NOE )=33.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.536 E(kin)=25.822 temperature=1.810 | | Etotal =26.946 grad(E)=0.236 E(BOND)=23.723 E(ANGL)=29.657 | | E(DIHE)=12.999 E(IMPR)=9.529 E(VDW )=16.770 E(ELEC)=35.076 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=2.656 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5370.960 E(kin)=5014.206 temperature=351.552 | | Etotal =-10385.166 grad(E)=28.867 E(BOND)=1704.687 E(ANGL)=1427.104 | | E(DIHE)=2283.074 E(IMPR)=342.961 E(VDW )=489.491 E(ELEC)=-16678.254 | | E(HARM)=0.000 E(CDIH)=10.443 E(NCS )=0.000 E(NOE )=35.327 | | 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 150 steps ----------------------- | E(kin)+E(total)=145.957 E(kin)=38.179 temperature=2.677 | | Etotal =123.038 grad(E)=0.273 E(BOND)=30.383 E(ANGL)=45.173 | | E(DIHE)=10.684 E(IMPR)=21.595 E(VDW )=55.979 E(ELEC)=89.394 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=4.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5516.870 E(kin)=4964.714 temperature=348.082 | | Etotal =-10481.584 grad(E)=29.143 E(BOND)=1740.759 E(ANGL)=1425.452 | | E(DIHE)=2274.348 E(IMPR)=332.755 E(VDW )=514.104 E(ELEC)=-16812.869 | | E(HARM)=0.000 E(CDIH)=9.354 E(NCS )=0.000 E(NOE )=34.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5500.999 E(kin)=4997.333 temperature=350.369 | | Etotal =-10498.332 grad(E)=28.647 E(BOND)=1682.326 E(ANGL)=1405.710 | | E(DIHE)=2288.976 E(IMPR)=332.830 E(VDW )=487.697 E(ELEC)=-16740.451 | | E(HARM)=0.000 E(CDIH)=11.045 E(NCS )=0.000 E(NOE )=33.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.335 E(kin)=27.211 temperature=1.908 | | Etotal =30.365 grad(E)=0.267 E(BOND)=30.098 E(ANGL)=24.901 | | E(DIHE)=7.668 E(IMPR)=7.844 E(VDW )=24.271 E(ELEC)=37.459 | | E(HARM)=0.000 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=3.666 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5403.470 E(kin)=5009.988 temperature=351.256 | | Etotal =-10413.457 grad(E)=28.812 E(BOND)=1699.097 E(ANGL)=1421.756 | | E(DIHE)=2284.550 E(IMPR)=340.429 E(VDW )=489.043 E(ELEC)=-16693.804 | | E(HARM)=0.000 E(CDIH)=10.594 E(NCS )=0.000 E(NOE )=34.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.563 E(kin)=36.493 temperature=2.559 | | Etotal =118.260 grad(E)=0.288 E(BOND)=31.821 E(ANGL)=42.086 | | E(DIHE)=10.336 E(IMPR)=19.606 E(VDW )=49.981 E(ELEC)=84.081 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=4.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/ps] : 0.00125 -0.03912 0.00033 ang. mom. [amu A/ps] : -31732.99256 9471.53618-170684.14892 kin. ener. [Kcal/mol] : 0.43809 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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)=-5679.826 E(kin)=4659.232 temperature=326.664 | | Etotal =-10339.058 grad(E)=29.177 E(BOND)=1707.036 E(ANGL)=1468.599 | | E(DIHE)=2274.348 E(IMPR)=465.857 E(VDW )=514.104 E(ELEC)=-16812.869 | | E(HARM)=0.000 E(CDIH)=9.354 E(NCS )=0.000 E(NOE )=34.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6122.269 E(kin)=4664.476 temperature=327.032 | | Etotal =-10786.745 grad(E)=28.198 E(BOND)=1637.313 E(ANGL)=1360.934 | | E(DIHE)=2290.635 E(IMPR)=312.004 E(VDW )=532.139 E(ELEC)=-16959.452 | | E(HARM)=0.000 E(CDIH)=10.904 E(NCS )=0.000 E(NOE )=28.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5953.746 E(kin)=4689.483 temperature=328.785 | | Etotal =-10643.228 grad(E)=28.585 E(BOND)=1655.864 E(ANGL)=1382.176 | | E(DIHE)=2285.624 E(IMPR)=359.351 E(VDW )=510.787 E(ELEC)=-16881.542 | | E(HARM)=0.000 E(CDIH)=9.665 E(NCS )=0.000 E(NOE )=34.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.092 E(kin)=37.757 temperature=2.647 | | Etotal =114.154 grad(E)=0.262 E(BOND)=37.396 E(ANGL)=30.656 | | E(DIHE)=8.324 E(IMPR)=28.661 E(VDW )=18.617 E(ELEC)=43.196 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=3.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6292.464 E(kin)=4668.613 temperature=327.322 | | Etotal =-10961.078 grad(E)=27.830 E(BOND)=1657.881 E(ANGL)=1330.631 | | E(DIHE)=2261.371 E(IMPR)=337.193 E(VDW )=549.200 E(ELEC)=-17146.400 | | E(HARM)=0.000 E(CDIH)=10.691 E(NCS )=0.000 E(NOE )=38.356 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6217.396 E(kin)=4656.166 temperature=326.449 | | Etotal =-10873.562 grad(E)=28.206 E(BOND)=1631.153 E(ANGL)=1365.963 | | E(DIHE)=2277.451 E(IMPR)=327.502 E(VDW )=547.585 E(ELEC)=-17067.279 | | E(HARM)=0.000 E(CDIH)=10.650 E(NCS )=0.000 E(NOE )=33.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.352 E(kin)=29.069 temperature=2.038 | | Etotal =60.633 grad(E)=0.175 E(BOND)=24.310 E(ANGL)=26.186 | | E(DIHE)=8.425 E(IMPR)=6.878 E(VDW )=15.270 E(ELEC)=59.577 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=6.575 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6085.571 E(kin)=4672.824 temperature=327.617 | | Etotal =-10758.395 grad(E)=28.395 E(BOND)=1643.508 E(ANGL)=1374.070 | | E(DIHE)=2281.537 E(IMPR)=343.426 E(VDW )=529.186 E(ELEC)=-16974.410 | | E(HARM)=0.000 E(CDIH)=10.158 E(NCS )=0.000 E(NOE )=34.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.543 E(kin)=37.587 temperature=2.635 | | Etotal =147.028 grad(E)=0.292 E(BOND)=33.873 E(ANGL)=29.639 | | E(DIHE)=9.319 E(IMPR)=26.229 E(VDW )=25.068 E(ELEC)=106.453 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=5.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6363.127 E(kin)=4658.062 temperature=326.582 | | Etotal =-11021.189 grad(E)=28.084 E(BOND)=1668.151 E(ANGL)=1329.722 | | E(DIHE)=2264.942 E(IMPR)=336.377 E(VDW )=563.375 E(ELEC)=-17229.401 | | E(HARM)=0.000 E(CDIH)=13.726 E(NCS )=0.000 E(NOE )=31.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6308.083 E(kin)=4644.460 temperature=325.629 | | Etotal =-10952.543 grad(E)=28.083 E(BOND)=1621.289 E(ANGL)=1358.580 | | E(DIHE)=2271.794 E(IMPR)=319.658 E(VDW )=540.164 E(ELEC)=-17112.845 | | E(HARM)=0.000 E(CDIH)=11.534 E(NCS )=0.000 E(NOE )=37.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.647 E(kin)=31.159 temperature=2.185 | | Etotal =39.840 grad(E)=0.154 E(BOND)=30.208 E(ANGL)=22.507 | | E(DIHE)=5.944 E(IMPR)=8.967 E(VDW )=16.669 E(ELEC)=40.721 | | E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=5.626 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6159.742 E(kin)=4663.370 temperature=326.954 | | Etotal =-10823.111 grad(E)=28.291 E(BOND)=1636.102 E(ANGL)=1368.906 | | E(DIHE)=2278.289 E(IMPR)=335.504 E(VDW )=532.845 E(ELEC)=-17020.555 | | E(HARM)=0.000 E(CDIH)=10.616 E(NCS )=0.000 E(NOE )=35.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.796 E(kin)=38.004 temperature=2.664 | | Etotal =152.699 grad(E)=0.294 E(BOND)=34.334 E(ANGL)=28.422 | | E(DIHE)=9.527 E(IMPR)=24.718 E(VDW )=23.202 E(ELEC)=111.204 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=5.678 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6482.524 E(kin)=4649.793 temperature=326.002 | | Etotal =-11132.317 grad(E)=28.226 E(BOND)=1624.447 E(ANGL)=1327.709 | | E(DIHE)=2289.974 E(IMPR)=310.515 E(VDW )=525.146 E(ELEC)=-17244.029 | | E(HARM)=0.000 E(CDIH)=4.742 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6411.781 E(kin)=4650.927 temperature=326.082 | | Etotal =-11062.708 grad(E)=27.937 E(BOND)=1609.522 E(ANGL)=1323.984 | | E(DIHE)=2271.451 E(IMPR)=319.219 E(VDW )=549.112 E(ELEC)=-17178.287 | | E(HARM)=0.000 E(CDIH)=9.934 E(NCS )=0.000 E(NOE )=32.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.641 E(kin)=27.965 temperature=1.961 | | Etotal =48.906 grad(E)=0.244 E(BOND)=24.305 E(ANGL)=27.441 | | E(DIHE)=10.015 E(IMPR)=14.952 E(VDW )=14.725 E(ELEC)=27.127 | | E(HARM)=0.000 E(CDIH)=1.893 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6222.751 E(kin)=4660.259 temperature=326.736 | | Etotal =-10883.010 grad(E)=28.203 E(BOND)=1629.457 E(ANGL)=1357.676 | | E(DIHE)=2276.580 E(IMPR)=331.432 E(VDW )=536.912 E(ELEC)=-17059.988 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=34.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.023 E(kin)=36.163 temperature=2.535 | | Etotal =169.851 grad(E)=0.321 E(BOND)=34.121 E(ANGL)=34.242 | | E(DIHE)=10.095 E(IMPR)=23.746 E(VDW )=22.529 E(ELEC)=118.842 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=6.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/ps] : -0.04530 0.02499 -0.00572 ang. mom. [amu A/ps] :-110423.63842-170701.48311 31850.33855 kin. ener. [Kcal/mol] : 0.77454 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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)=-6656.846 E(kin)=4341.387 temperature=304.380 | | Etotal =-10998.233 grad(E)=28.409 E(BOND)=1597.819 E(ANGL)=1367.502 | | E(DIHE)=2289.974 E(IMPR)=431.434 E(VDW )=525.146 E(ELEC)=-17244.029 | | E(HARM)=0.000 E(CDIH)=4.742 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 | ------------------------------------------------------------------------------- NBONDS: found 591232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7102.483 E(kin)=4306.286 temperature=301.919 | | Etotal =-11408.769 grad(E)=27.446 E(BOND)=1595.019 E(ANGL)=1236.487 | | E(DIHE)=2282.159 E(IMPR)=325.012 E(VDW )=643.428 E(ELEC)=-17530.979 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=34.825 | | 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)=-6935.186 E(kin)=4332.789 temperature=303.777 | | Etotal =-11267.975 grad(E)=27.636 E(BOND)=1566.254 E(ANGL)=1282.054 | | E(DIHE)=2282.376 E(IMPR)=323.677 E(VDW )=579.381 E(ELEC)=-17343.176 | | E(HARM)=0.000 E(CDIH)=9.188 E(NCS )=0.000 E(NOE )=32.270 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.921 E(kin)=42.972 temperature=3.013 | | Etotal =93.531 grad(E)=0.303 E(BOND)=29.336 E(ANGL)=31.100 | | E(DIHE)=10.557 E(IMPR)=21.032 E(VDW )=41.479 E(ELEC)=91.655 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=3.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7265.031 E(kin)=4320.531 temperature=302.917 | | Etotal =-11585.561 grad(E)=26.909 E(BOND)=1557.595 E(ANGL)=1199.824 | | E(DIHE)=2290.972 E(IMPR)=272.821 E(VDW )=660.185 E(ELEC)=-17608.887 | | E(HARM)=0.000 E(CDIH)=11.975 E(NCS )=0.000 E(NOE )=29.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7227.374 E(kin)=4298.761 temperature=301.391 | | Etotal =-11526.135 grad(E)=27.199 E(BOND)=1549.478 E(ANGL)=1234.683 | | E(DIHE)=2283.499 E(IMPR)=287.862 E(VDW )=672.129 E(ELEC)=-17597.068 | | E(HARM)=0.000 E(CDIH)=9.608 E(NCS )=0.000 E(NOE )=33.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.593 E(kin)=36.471 temperature=2.557 | | Etotal =55.005 grad(E)=0.285 E(BOND)=31.036 E(ANGL)=27.681 | | E(DIHE)=5.961 E(IMPR)=17.126 E(VDW )=25.430 E(ELEC)=57.699 | | E(HARM)=0.000 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=5.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7081.280 E(kin)=4315.775 temperature=302.584 | | Etotal =-11397.055 grad(E)=27.417 E(BOND)=1557.866 E(ANGL)=1258.369 | | E(DIHE)=2282.938 E(IMPR)=305.769 E(VDW )=625.755 E(ELEC)=-17470.122 | | E(HARM)=0.000 E(CDIH)=9.398 E(NCS )=0.000 E(NOE )=32.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.898 E(kin)=43.334 temperature=3.038 | | Etotal =150.161 grad(E)=0.366 E(BOND)=31.341 E(ANGL)=37.786 | | E(DIHE)=8.591 E(IMPR)=26.240 E(VDW )=57.742 E(ELEC)=148.257 | | E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=4.769 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7338.185 E(kin)=4299.685 temperature=301.456 | | Etotal =-11637.869 grad(E)=26.699 E(BOND)=1498.957 E(ANGL)=1216.941 | | E(DIHE)=2274.922 E(IMPR)=302.636 E(VDW )=786.845 E(ELEC)=-17761.773 | | E(HARM)=0.000 E(CDIH)=10.299 E(NCS )=0.000 E(NOE )=33.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7290.660 E(kin)=4286.885 temperature=300.559 | | Etotal =-11577.546 grad(E)=27.114 E(BOND)=1539.470 E(ANGL)=1217.374 | | E(DIHE)=2282.878 E(IMPR)=292.002 E(VDW )=697.967 E(ELEC)=-17651.048 | | E(HARM)=0.000 E(CDIH)=9.373 E(NCS )=0.000 E(NOE )=34.439 | | 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)=31.936 E(kin)=30.143 temperature=2.113 | | Etotal =44.307 grad(E)=0.213 E(BOND)=34.344 E(ANGL)=23.173 | | E(DIHE)=8.488 E(IMPR)=11.953 E(VDW )=44.173 E(ELEC)=82.267 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=3.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7151.073 E(kin)=4306.145 temperature=301.909 | | Etotal =-11457.219 grad(E)=27.316 E(BOND)=1551.734 E(ANGL)=1244.704 | | E(DIHE)=2282.918 E(IMPR)=301.180 E(VDW )=649.826 E(ELEC)=-17530.431 | | E(HARM)=0.000 E(CDIH)=9.389 E(NCS )=0.000 E(NOE )=33.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.574 E(kin)=41.716 temperature=2.925 | | Etotal =151.413 grad(E)=0.354 E(BOND)=33.514 E(ANGL)=38.785 | | E(DIHE)=8.557 E(IMPR)=23.426 E(VDW )=63.498 E(ELEC)=155.511 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=4.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7424.342 E(kin)=4279.448 temperature=300.037 | | Etotal =-11703.789 grad(E)=26.602 E(BOND)=1505.464 E(ANGL)=1170.088 | | E(DIHE)=2280.527 E(IMPR)=287.440 E(VDW )=793.819 E(ELEC)=-17787.658 | | E(HARM)=0.000 E(CDIH)=10.945 E(NCS )=0.000 E(NOE )=35.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7389.472 E(kin)=4289.160 temperature=300.718 | | Etotal =-11678.632 grad(E)=26.964 E(BOND)=1537.130 E(ANGL)=1208.487 | | E(DIHE)=2282.410 E(IMPR)=294.930 E(VDW )=783.880 E(ELEC)=-17828.411 | | E(HARM)=0.000 E(CDIH)=9.741 E(NCS )=0.000 E(NOE )=33.200 | | 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)=30.748 E(kin)=25.642 temperature=1.798 | | Etotal =36.053 grad(E)=0.273 E(BOND)=35.105 E(ANGL)=26.084 | | E(DIHE)=8.210 E(IMPR)=8.394 E(VDW )=18.217 E(ELEC)=46.799 | | E(HARM)=0.000 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=4.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7210.673 E(kin)=4301.899 temperature=301.611 | | Etotal =-11512.572 grad(E)=27.228 E(BOND)=1548.083 E(ANGL)=1235.650 | | E(DIHE)=2282.791 E(IMPR)=299.618 E(VDW )=683.339 E(ELEC)=-17604.926 | | E(HARM)=0.000 E(CDIH)=9.477 E(NCS )=0.000 E(NOE )=33.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.288 E(kin)=39.034 temperature=2.737 | | Etotal =163.436 grad(E)=0.368 E(BOND)=34.503 E(ANGL)=39.297 | | E(DIHE)=8.474 E(IMPR)=20.893 E(VDW )=80.476 E(ELEC)=187.973 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=4.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/ps] : -0.00140 0.03051 0.04906 ang. mom. [amu A/ps] : 113827.64580 -4851.84529 123549.89719 kin. ener. [Kcal/mol] : 0.95488 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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)=-7725.757 E(kin)=3883.568 temperature=272.281 | | Etotal =-11609.325 grad(E)=26.868 E(BOND)=1479.127 E(ANGL)=1207.496 | | E(DIHE)=2280.527 E(IMPR)=370.833 E(VDW )=793.819 E(ELEC)=-17787.658 | | E(HARM)=0.000 E(CDIH)=10.945 E(NCS )=0.000 E(NOE )=35.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8089.519 E(kin)=3999.556 temperature=280.414 | | Etotal =-12089.075 grad(E)=25.536 E(BOND)=1439.095 E(ANGL)=1097.435 | | E(DIHE)=2279.485 E(IMPR)=274.268 E(VDW )=715.483 E(ELEC)=-17937.572 | | E(HARM)=0.000 E(CDIH)=8.918 E(NCS )=0.000 E(NOE )=33.814 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7943.325 E(kin)=3969.226 temperature=278.287 | | Etotal =-11912.551 grad(E)=25.978 E(BOND)=1491.400 E(ANGL)=1141.364 | | E(DIHE)=2274.060 E(IMPR)=295.993 E(VDW )=764.361 E(ELEC)=-17921.738 | | E(HARM)=0.000 E(CDIH)=10.129 E(NCS )=0.000 E(NOE )=31.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.218 E(kin)=33.710 temperature=2.363 | | Etotal =97.677 grad(E)=0.355 E(BOND)=26.881 E(ANGL)=29.539 | | E(DIHE)=8.916 E(IMPR)=15.943 E(VDW )=22.818 E(ELEC)=54.717 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=2.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8209.075 E(kin)=3962.553 temperature=277.819 | | Etotal =-12171.628 grad(E)=24.946 E(BOND)=1448.664 E(ANGL)=1127.151 | | E(DIHE)=2289.673 E(IMPR)=241.095 E(VDW )=734.713 E(ELEC)=-18063.654 | | E(HARM)=0.000 E(CDIH)=12.686 E(NCS )=0.000 E(NOE )=38.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8157.172 E(kin)=3935.082 temperature=275.893 | | Etotal =-12092.254 grad(E)=25.623 E(BOND)=1464.264 E(ANGL)=1122.736 | | E(DIHE)=2281.407 E(IMPR)=276.620 E(VDW )=727.883 E(ELEC)=-18014.079 | | E(HARM)=0.000 E(CDIH)=8.958 E(NCS )=0.000 E(NOE )=39.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.150 E(kin)=26.488 temperature=1.857 | | Etotal =38.982 grad(E)=0.349 E(BOND)=23.413 E(ANGL)=26.497 | | E(DIHE)=7.768 E(IMPR)=14.784 E(VDW )=10.293 E(ELEC)=39.348 | | E(HARM)=0.000 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=2.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8050.249 E(kin)=3952.154 temperature=277.090 | | Etotal =-12002.403 grad(E)=25.800 E(BOND)=1477.832 E(ANGL)=1132.050 | | E(DIHE)=2277.733 E(IMPR)=286.307 E(VDW )=746.122 E(ELEC)=-17967.909 | | E(HARM)=0.000 E(CDIH)=9.544 E(NCS )=0.000 E(NOE )=35.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.983 E(kin)=34.791 temperature=2.439 | | Etotal =116.634 grad(E)=0.394 E(BOND)=28.626 E(ANGL)=29.565 | | E(DIHE)=9.133 E(IMPR)=18.172 E(VDW )=25.416 E(ELEC)=66.354 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=4.906 | | 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 598349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8249.710 E(kin)=3905.827 temperature=273.842 | | Etotal =-12155.536 grad(E)=25.199 E(BOND)=1451.827 E(ANGL)=1119.164 | | E(DIHE)=2266.668 E(IMPR)=289.986 E(VDW )=771.356 E(ELEC)=-18095.508 | | E(HARM)=0.000 E(CDIH)=7.019 E(NCS )=0.000 E(NOE )=33.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8256.153 E(kin)=3926.323 temperature=275.279 | | Etotal =-12182.476 grad(E)=25.443 E(BOND)=1460.416 E(ANGL)=1125.156 | | E(DIHE)=2272.737 E(IMPR)=281.723 E(VDW )=734.602 E(ELEC)=-18102.115 | | E(HARM)=0.000 E(CDIH)=8.655 E(NCS )=0.000 E(NOE )=36.350 | | 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)=32.528 E(kin)=37.661 temperature=2.640 | | Etotal =46.079 grad(E)=0.380 E(BOND)=20.644 E(ANGL)=26.479 | | E(DIHE)=5.727 E(IMPR)=15.560 E(VDW )=17.950 E(ELEC)=29.761 | | E(HARM)=0.000 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=3.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8118.883 E(kin)=3943.544 temperature=276.486 | | Etotal =-12062.427 grad(E)=25.681 E(BOND)=1472.026 E(ANGL)=1129.752 | | E(DIHE)=2276.068 E(IMPR)=284.779 E(VDW )=742.282 E(ELEC)=-18012.644 | | E(HARM)=0.000 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=36.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.846 E(kin)=37.789 temperature=2.649 | | Etotal =130.317 grad(E)=0.424 E(BOND)=27.491 E(ANGL)=28.757 | | E(DIHE)=8.491 E(IMPR)=17.479 E(VDW )=23.823 E(ELEC)=85.047 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=4.601 | | 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 600466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8255.062 E(kin)=3877.625 temperature=271.865 | | Etotal =-12132.686 grad(E)=25.526 E(BOND)=1432.590 E(ANGL)=1123.680 | | E(DIHE)=2283.375 E(IMPR)=282.300 E(VDW )=807.499 E(ELEC)=-18100.996 | | E(HARM)=0.000 E(CDIH)=8.820 E(NCS )=0.000 E(NOE )=30.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8237.823 E(kin)=3923.197 temperature=275.060 | | Etotal =-12161.020 grad(E)=25.431 E(BOND)=1452.046 E(ANGL)=1125.117 | | E(DIHE)=2280.661 E(IMPR)=284.336 E(VDW )=772.029 E(ELEC)=-18119.018 | | E(HARM)=0.000 E(CDIH)=10.762 E(NCS )=0.000 E(NOE )=33.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.233 E(kin)=28.811 temperature=2.020 | | Etotal =30.597 grad(E)=0.262 E(BOND)=22.044 E(ANGL)=22.195 | | E(DIHE)=7.496 E(IMPR)=11.856 E(VDW )=13.800 E(ELEC)=18.222 | | E(HARM)=0.000 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=5.092 | | 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)=-8148.618 E(kin)=3938.457 temperature=276.130 | | Etotal =-12087.075 grad(E)=25.619 E(BOND)=1467.031 E(ANGL)=1128.593 | | E(DIHE)=2277.216 E(IMPR)=284.668 E(VDW )=749.719 E(ELEC)=-18039.238 | | E(HARM)=0.000 E(CDIH)=9.626 E(NCS )=0.000 E(NOE )=35.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.365 E(kin)=36.826 temperature=2.582 | | Etotal =121.629 grad(E)=0.405 E(BOND)=27.625 E(ANGL)=27.339 | | E(DIHE)=8.489 E(IMPR)=16.258 E(VDW )=25.282 E(ELEC)=87.346 | | E(HARM)=0.000 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=4.906 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/ps] : 0.02493 0.00217 -0.02652 ang. mom. [amu A/ps] : 120593.45209 -15162.42492 127573.54279 kin. ener. [Kcal/mol] : 0.38003 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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)=-8488.101 E(kin)=3548.779 temperature=248.809 | | Etotal =-12036.879 grad(E)=26.016 E(BOND)=1408.035 E(ANGL)=1161.471 | | E(DIHE)=2283.375 E(IMPR)=364.870 E(VDW )=807.499 E(ELEC)=-18100.996 | | E(HARM)=0.000 E(CDIH)=8.820 E(NCS )=0.000 E(NOE )=30.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8939.863 E(kin)=3616.238 temperature=253.539 | | Etotal =-12556.100 grad(E)=24.528 E(BOND)=1312.691 E(ANGL)=1037.104 | | E(DIHE)=2278.823 E(IMPR)=284.258 E(VDW )=714.477 E(ELEC)=-18229.797 | | E(HARM)=0.000 E(CDIH)=8.920 E(NCS )=0.000 E(NOE )=37.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8763.214 E(kin)=3621.771 temperature=253.927 | | Etotal =-12384.985 grad(E)=25.093 E(BOND)=1390.778 E(ANGL)=1074.595 | | E(DIHE)=2278.545 E(IMPR)=288.738 E(VDW )=689.629 E(ELEC)=-18147.624 | | E(HARM)=0.000 E(CDIH)=9.696 E(NCS )=0.000 E(NOE )=30.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.021 E(kin)=34.699 temperature=2.433 | | Etotal =115.149 grad(E)=0.299 E(BOND)=30.781 E(ANGL)=26.523 | | E(DIHE)=6.029 E(IMPR)=21.647 E(VDW )=42.555 E(ELEC)=53.581 | | E(HARM)=0.000 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=4.909 | | 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 602459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8942.088 E(kin)=3591.947 temperature=251.836 | | Etotal =-12534.035 grad(E)=24.591 E(BOND)=1370.087 E(ANGL)=1019.559 | | E(DIHE)=2294.980 E(IMPR)=256.715 E(VDW )=761.377 E(ELEC)=-18282.469 | | E(HARM)=0.000 E(CDIH)=6.788 E(NCS )=0.000 E(NOE )=38.928 | | 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)=-8944.336 E(kin)=3565.299 temperature=249.967 | | Etotal =-12509.634 grad(E)=24.823 E(BOND)=1379.868 E(ANGL)=1047.999 | | E(DIHE)=2284.500 E(IMPR)=275.820 E(VDW )=743.542 E(ELEC)=-18286.863 | | E(HARM)=0.000 E(CDIH)=10.001 E(NCS )=0.000 E(NOE )=35.498 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.940 E(kin)=20.447 temperature=1.434 | | Etotal =20.708 grad(E)=0.217 E(BOND)=21.670 E(ANGL)=19.592 | | E(DIHE)=7.680 E(IMPR)=13.020 E(VDW )=18.838 E(ELEC)=30.273 | | E(HARM)=0.000 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=3.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8853.775 E(kin)=3593.535 temperature=251.947 | | Etotal =-12447.310 grad(E)=24.958 E(BOND)=1385.323 E(ANGL)=1061.297 | | E(DIHE)=2281.523 E(IMPR)=282.279 E(VDW )=716.586 E(ELEC)=-18217.244 | | E(HARM)=0.000 E(CDIH)=9.849 E(NCS )=0.000 E(NOE )=33.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.660 E(kin)=40.104 temperature=2.812 | | Etotal =103.578 grad(E)=0.294 E(BOND)=27.172 E(ANGL)=26.842 | | E(DIHE)=7.519 E(IMPR)=18.994 E(VDW )=42.539 E(ELEC)=82.101 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=5.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9051.943 E(kin)=3570.669 temperature=250.344 | | Etotal =-12622.612 grad(E)=24.532 E(BOND)=1349.156 E(ANGL)=1064.103 | | E(DIHE)=2258.276 E(IMPR)=288.141 E(VDW )=863.768 E(ELEC)=-18493.695 | | E(HARM)=0.000 E(CDIH)=11.830 E(NCS )=0.000 E(NOE )=35.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9026.923 E(kin)=3579.041 temperature=250.931 | | Etotal =-12605.963 grad(E)=24.685 E(BOND)=1367.656 E(ANGL)=1033.970 | | E(DIHE)=2270.239 E(IMPR)=277.818 E(VDW )=794.265 E(ELEC)=-18395.970 | | E(HARM)=0.000 E(CDIH)=8.643 E(NCS )=0.000 E(NOE )=37.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.064 E(kin)=35.959 temperature=2.521 | | Etotal =46.754 grad(E)=0.301 E(BOND)=26.268 E(ANGL)=21.905 | | E(DIHE)=9.755 E(IMPR)=11.073 E(VDW )=36.295 E(ELEC)=50.858 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=2.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8911.491 E(kin)=3588.703 temperature=251.608 | | Etotal =-12500.194 grad(E)=24.867 E(BOND)=1379.434 E(ANGL)=1052.188 | | E(DIHE)=2277.762 E(IMPR)=280.792 E(VDW )=742.479 E(ELEC)=-18276.819 | | E(HARM)=0.000 E(CDIH)=9.447 E(NCS )=0.000 E(NOE )=34.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.352 E(kin)=39.369 temperature=2.760 | | Etotal =116.080 grad(E)=0.323 E(BOND)=28.135 E(ANGL)=28.394 | | E(DIHE)=9.884 E(IMPR)=16.906 E(VDW )=54.648 E(ELEC)=111.599 | | E(HARM)=0.000 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=4.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9056.618 E(kin)=3563.204 temperature=249.820 | | Etotal =-12619.822 grad(E)=25.007 E(BOND)=1375.290 E(ANGL)=1078.988 | | E(DIHE)=2268.338 E(IMPR)=261.063 E(VDW )=928.532 E(ELEC)=-18572.504 | | E(HARM)=0.000 E(CDIH)=10.220 E(NCS )=0.000 E(NOE )=30.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9056.653 E(kin)=3567.282 temperature=250.106 | | Etotal =-12623.935 grad(E)=24.613 E(BOND)=1370.946 E(ANGL)=1036.045 | | E(DIHE)=2267.025 E(IMPR)=270.276 E(VDW )=905.067 E(ELEC)=-18516.060 | | E(HARM)=0.000 E(CDIH)=10.135 E(NCS )=0.000 E(NOE )=32.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.149 E(kin)=31.309 temperature=2.195 | | Etotal =31.843 grad(E)=0.323 E(BOND)=23.939 E(ANGL)=23.930 | | E(DIHE)=7.425 E(IMPR)=10.557 E(VDW )=24.547 E(ELEC)=31.877 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=2.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8947.781 E(kin)=3583.348 temperature=251.233 | | Etotal =-12531.129 grad(E)=24.804 E(BOND)=1377.312 E(ANGL)=1048.152 | | E(DIHE)=2275.077 E(IMPR)=278.163 E(VDW )=783.126 E(ELEC)=-18336.629 | | E(HARM)=0.000 E(CDIH)=9.619 E(NCS )=0.000 E(NOE )=34.051 | | 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 200 steps ----------------------- | E(kin)+E(total)=134.615 E(kin)=38.646 temperature=2.710 | | Etotal =115.023 grad(E)=0.341 E(BOND)=27.394 E(ANGL)=28.226 | | E(DIHE)=10.425 E(IMPR)=16.216 E(VDW )=85.715 E(ELEC)=142.571 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=4.470 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/ps] : 0.02258 -0.01095 -0.00532 ang. mom. [amu A/ps] : 83530.43868-164324.26482 -43637.66131 kin. ener. [Kcal/mol] : 0.18813 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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)=-9313.927 E(kin)=3211.135 temperature=225.136 | | Etotal =-12525.062 grad(E)=25.643 E(BOND)=1353.748 E(ANGL)=1116.322 | | E(DIHE)=2268.338 E(IMPR)=340.030 E(VDW )=928.532 E(ELEC)=-18572.504 | | E(HARM)=0.000 E(CDIH)=10.220 E(NCS )=0.000 E(NOE )=30.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9753.373 E(kin)=3204.595 temperature=224.678 | | Etotal =-12957.969 grad(E)=24.311 E(BOND)=1314.176 E(ANGL)=1016.892 | | E(DIHE)=2275.233 E(IMPR)=247.280 E(VDW )=891.953 E(ELEC)=-18748.710 | | E(HARM)=0.000 E(CDIH)=11.974 E(NCS )=0.000 E(NOE )=33.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9568.461 E(kin)=3262.587 temperature=228.744 | | Etotal =-12831.048 grad(E)=24.344 E(BOND)=1331.826 E(ANGL)=998.752 | | E(DIHE)=2273.733 E(IMPR)=270.137 E(VDW )=916.533 E(ELEC)=-18665.603 | | E(HARM)=0.000 E(CDIH)=10.888 E(NCS )=0.000 E(NOE )=32.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.850 E(kin)=34.034 temperature=2.386 | | Etotal =112.607 grad(E)=0.458 E(BOND)=29.557 E(ANGL)=30.125 | | E(DIHE)=6.195 E(IMPR)=19.093 E(VDW )=10.173 E(ELEC)=61.211 | | E(HARM)=0.000 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=2.507 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9841.092 E(kin)=3206.181 temperature=224.789 | | Etotal =-13047.272 grad(E)=23.582 E(BOND)=1298.100 E(ANGL)=990.817 | | E(DIHE)=2274.029 E(IMPR)=233.983 E(VDW )=862.738 E(ELEC)=-18742.505 | | E(HARM)=0.000 E(CDIH)=8.068 E(NCS )=0.000 E(NOE )=27.497 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9800.835 E(kin)=3218.756 temperature=225.671 | | Etotal =-13019.591 grad(E)=23.935 E(BOND)=1304.537 E(ANGL)=969.424 | | E(DIHE)=2275.805 E(IMPR)=248.485 E(VDW )=883.274 E(ELEC)=-18743.554 | | E(HARM)=0.000 E(CDIH)=8.255 E(NCS )=0.000 E(NOE )=34.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.964 E(kin)=22.644 temperature=1.588 | | Etotal =36.189 grad(E)=0.221 E(BOND)=19.934 E(ANGL)=19.680 | | E(DIHE)=5.024 E(IMPR)=7.900 E(VDW )=17.584 E(ELEC)=19.226 | | E(HARM)=0.000 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=2.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9684.648 E(kin)=3240.671 temperature=227.207 | | Etotal =-12925.319 grad(E)=24.140 E(BOND)=1318.182 E(ANGL)=984.088 | | E(DIHE)=2274.769 E(IMPR)=259.311 E(VDW )=899.904 E(ELEC)=-18704.579 | | E(HARM)=0.000 E(CDIH)=9.572 E(NCS )=0.000 E(NOE )=33.435 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.133 E(kin)=36.275 temperature=2.543 | | Etotal =126.024 grad(E)=0.414 E(BOND)=28.665 E(ANGL)=29.367 | | E(DIHE)=5.734 E(IMPR)=18.185 E(VDW )=21.975 E(ELEC)=59.811 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=2.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9913.088 E(kin)=3222.330 temperature=225.921 | | Etotal =-13135.419 grad(E)=23.570 E(BOND)=1278.865 E(ANGL)=938.819 | | E(DIHE)=2264.137 E(IMPR)=240.845 E(VDW )=864.310 E(ELEC)=-18763.893 | | E(HARM)=0.000 E(CDIH)=10.483 E(NCS )=0.000 E(NOE )=31.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9885.487 E(kin)=3218.767 temperature=225.672 | | Etotal =-13104.254 grad(E)=23.802 E(BOND)=1297.090 E(ANGL)=951.568 | | E(DIHE)=2270.910 E(IMPR)=250.740 E(VDW )=885.233 E(ELEC)=-18800.687 | | E(HARM)=0.000 E(CDIH)=9.808 E(NCS )=0.000 E(NOE )=31.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.805 E(kin)=20.816 temperature=1.459 | | Etotal =30.055 grad(E)=0.241 E(BOND)=20.875 E(ANGL)=20.578 | | E(DIHE)=6.451 E(IMPR)=12.550 E(VDW )=14.572 E(ELEC)=35.865 | | E(HARM)=0.000 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=4.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9751.594 E(kin)=3233.370 temperature=226.695 | | Etotal =-12984.964 grad(E)=24.027 E(BOND)=1311.151 E(ANGL)=973.248 | | E(DIHE)=2273.483 E(IMPR)=256.454 E(VDW )=895.013 E(ELEC)=-18736.615 | | E(HARM)=0.000 E(CDIH)=9.650 E(NCS )=0.000 E(NOE )=32.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.738 E(kin)=33.590 temperature=2.355 | | Etotal =134.179 grad(E)=0.399 E(BOND)=28.141 E(ANGL)=30.840 | | E(DIHE)=6.253 E(IMPR)=17.008 E(VDW )=20.989 E(ELEC)=69.759 | | E(HARM)=0.000 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=3.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9938.090 E(kin)=3193.430 temperature=223.895 | | Etotal =-13131.520 grad(E)=23.939 E(BOND)=1268.030 E(ANGL)=942.032 | | E(DIHE)=2256.888 E(IMPR)=276.079 E(VDW )=899.146 E(ELEC)=-18811.796 | | E(HARM)=0.000 E(CDIH)=9.521 E(NCS )=0.000 E(NOE )=28.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9933.768 E(kin)=3212.229 temperature=225.213 | | Etotal =-13145.997 grad(E)=23.716 E(BOND)=1288.566 E(ANGL)=947.877 | | E(DIHE)=2263.016 E(IMPR)=255.115 E(VDW )=871.654 E(ELEC)=-18813.434 | | E(HARM)=0.000 E(CDIH)=7.895 E(NCS )=0.000 E(NOE )=33.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.639 E(kin)=25.335 temperature=1.776 | | Etotal =30.061 grad(E)=0.280 E(BOND)=23.477 E(ANGL)=20.944 | | E(DIHE)=3.663 E(IMPR)=11.006 E(VDW )=11.055 E(ELEC)=26.790 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=2.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9797.138 E(kin)=3228.085 temperature=226.325 | | Etotal =-13025.222 grad(E)=23.949 E(BOND)=1305.505 E(ANGL)=966.905 | | E(DIHE)=2270.866 E(IMPR)=256.119 E(VDW )=889.173 E(ELEC)=-18755.819 | | E(HARM)=0.000 E(CDIH)=9.212 E(NCS )=0.000 E(NOE )=32.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.035 E(kin)=33.022 temperature=2.315 | | Etotal =136.349 grad(E)=0.396 E(BOND)=28.764 E(ANGL)=30.720 | | E(DIHE)=7.295 E(IMPR)=15.735 E(VDW )=21.524 E(ELEC)=70.254 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=3.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/ps] : -0.00496 -0.00045 0.00605 ang. mom. [amu A/ps] : -59667.58006 22323.58793-232973.41293 kin. ener. [Kcal/mol] : 0.01755 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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)=-10271.281 E(kin)=2829.838 temperature=198.403 | | Etotal =-13101.119 grad(E)=24.096 E(BOND)=1247.524 E(ANGL)=975.093 | | E(DIHE)=2256.888 E(IMPR)=293.926 E(VDW )=899.146 E(ELEC)=-18811.796 | | E(HARM)=0.000 E(CDIH)=9.521 E(NCS )=0.000 E(NOE )=28.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10690.240 E(kin)=2838.473 temperature=199.009 | | Etotal =-13528.712 grad(E)=22.798 E(BOND)=1196.855 E(ANGL)=869.382 | | E(DIHE)=2271.584 E(IMPR)=226.440 E(VDW )=916.007 E(ELEC)=-19046.216 | | E(HARM)=0.000 E(CDIH)=8.315 E(NCS )=0.000 E(NOE )=28.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10536.422 E(kin)=2903.592 temperature=203.574 | | Etotal =-13440.014 grad(E)=22.859 E(BOND)=1227.344 E(ANGL)=891.082 | | E(DIHE)=2264.749 E(IMPR)=239.512 E(VDW )=890.956 E(ELEC)=-18992.680 | | E(HARM)=0.000 E(CDIH)=8.030 E(NCS )=0.000 E(NOE )=30.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.893 E(kin)=33.931 temperature=2.379 | | Etotal =114.679 grad(E)=0.373 E(BOND)=25.985 E(ANGL)=30.271 | | E(DIHE)=4.022 E(IMPR)=13.505 E(VDW )=18.866 E(ELEC)=89.718 | | E(HARM)=0.000 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=2.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10790.314 E(kin)=2847.647 temperature=199.652 | | Etotal =-13637.961 grad(E)=22.369 E(BOND)=1205.495 E(ANGL)=839.050 | | E(DIHE)=2272.430 E(IMPR)=226.353 E(VDW )=1015.146 E(ELEC)=-19237.264 | | E(HARM)=0.000 E(CDIH)=10.941 E(NCS )=0.000 E(NOE )=29.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10725.682 E(kin)=2864.715 temperature=200.849 | | Etotal =-13590.397 grad(E)=22.491 E(BOND)=1211.389 E(ANGL)=869.235 | | E(DIHE)=2280.636 E(IMPR)=224.556 E(VDW )=969.579 E(ELEC)=-19185.237 | | E(HARM)=0.000 E(CDIH)=7.254 E(NCS )=0.000 E(NOE )=32.192 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.142 E(kin)=19.164 temperature=1.344 | | Etotal =43.853 grad(E)=0.191 E(BOND)=20.177 E(ANGL)=17.203 | | E(DIHE)=4.656 E(IMPR)=11.250 E(VDW )=23.139 E(ELEC)=63.195 | | E(HARM)=0.000 E(CDIH)=1.549 E(NCS )=0.000 E(NOE )=2.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10631.052 E(kin)=2884.154 temperature=202.211 | | Etotal =-13515.206 grad(E)=22.675 E(BOND)=1219.366 E(ANGL)=880.159 | | E(DIHE)=2272.692 E(IMPR)=232.034 E(VDW )=930.267 E(ELEC)=-19088.958 | | E(HARM)=0.000 E(CDIH)=7.642 E(NCS )=0.000 E(NOE )=31.593 | | 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 100 steps ----------------------- | E(kin)+E(total)=137.264 E(kin)=33.721 temperature=2.364 | | Etotal =114.852 grad(E)=0.349 E(BOND)=24.593 E(ANGL)=26.935 | | E(DIHE)=9.057 E(IMPR)=14.505 E(VDW )=44.621 E(ELEC)=123.657 | | E(HARM)=0.000 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=2.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10803.538 E(kin)=2869.342 temperature=201.173 | | Etotal =-13672.880 grad(E)=22.344 E(BOND)=1194.411 E(ANGL)=865.061 | | E(DIHE)=2266.206 E(IMPR)=217.657 E(VDW )=981.122 E(ELEC)=-19235.946 | | E(HARM)=0.000 E(CDIH)=8.566 E(NCS )=0.000 E(NOE )=30.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10780.349 E(kin)=2854.810 temperature=200.154 | | Etotal =-13635.159 grad(E)=22.418 E(BOND)=1208.784 E(ANGL)=860.173 | | E(DIHE)=2267.684 E(IMPR)=221.378 E(VDW )=995.543 E(ELEC)=-19229.491 | | E(HARM)=0.000 E(CDIH)=7.668 E(NCS )=0.000 E(NOE )=33.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.169 E(kin)=15.383 temperature=1.079 | | Etotal =18.805 grad(E)=0.128 E(BOND)=20.029 E(ANGL)=16.777 | | E(DIHE)=4.713 E(IMPR)=6.677 E(VDW )=20.128 E(ELEC)=37.687 | | E(HARM)=0.000 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=3.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10680.818 E(kin)=2874.373 temperature=201.526 | | Etotal =-13555.190 grad(E)=22.590 E(BOND)=1215.839 E(ANGL)=873.497 | | E(DIHE)=2271.023 E(IMPR)=228.482 E(VDW )=952.026 E(ELEC)=-19135.802 | | E(HARM)=0.000 E(CDIH)=7.650 E(NCS )=0.000 E(NOE )=32.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.447 E(kin)=32.067 temperature=2.248 | | Etotal =110.042 grad(E)=0.318 E(BOND)=23.702 E(ANGL)=25.811 | | E(DIHE)=8.226 E(IMPR)=13.430 E(VDW )=49.084 E(ELEC)=122.704 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=2.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10796.840 E(kin)=2842.990 temperature=199.325 | | Etotal =-13639.829 grad(E)=22.616 E(BOND)=1198.298 E(ANGL)=871.445 | | E(DIHE)=2269.562 E(IMPR)=220.584 E(VDW )=1002.206 E(ELEC)=-19240.038 | | E(HARM)=0.000 E(CDIH)=7.689 E(NCS )=0.000 E(NOE )=30.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10795.313 E(kin)=2851.293 temperature=199.907 | | Etotal =-13646.606 grad(E)=22.411 E(BOND)=1213.787 E(ANGL)=865.066 | | E(DIHE)=2259.246 E(IMPR)=229.753 E(VDW )=1008.616 E(ELEC)=-19259.676 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=28.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.698 E(kin)=15.784 temperature=1.107 | | Etotal =17.874 grad(E)=0.114 E(BOND)=20.533 E(ANGL)=16.691 | | E(DIHE)=6.116 E(IMPR)=10.210 E(VDW )=20.043 E(ELEC)=26.183 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=2.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10709.441 E(kin)=2868.603 temperature=201.121 | | Etotal =-13578.044 grad(E)=22.545 E(BOND)=1215.326 E(ANGL)=871.389 | | E(DIHE)=2268.078 E(IMPR)=228.800 E(VDW )=966.173 E(ELEC)=-19166.771 | | E(HARM)=0.000 E(CDIH)=7.842 E(NCS )=0.000 E(NOE )=31.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.095 E(kin)=30.551 temperature=2.142 | | Etotal =103.580 grad(E)=0.292 E(BOND)=22.968 E(ANGL)=24.138 | | E(DIHE)=9.279 E(IMPR)=12.713 E(VDW )=50.078 E(ELEC)=119.752 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=3.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/ps] : 0.01453 0.00376 0.00618 ang. mom. [amu A/ps] : 98023.99240 -8338.54839-214493.10582 kin. ener. [Kcal/mol] : 0.07537 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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)=-11169.178 E(kin)=2449.786 temperature=171.757 | | Etotal =-13618.964 grad(E)=22.695 E(BOND)=1180.240 E(ANGL)=903.834 | | E(DIHE)=2269.562 E(IMPR)=227.118 E(VDW )=1002.206 E(ELEC)=-19240.038 | | E(HARM)=0.000 E(CDIH)=7.689 E(NCS )=0.000 E(NOE )=30.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11478.790 E(kin)=2528.995 temperature=177.311 | | Etotal =-14007.785 grad(E)=21.362 E(BOND)=1133.923 E(ANGL)=811.123 | | E(DIHE)=2265.349 E(IMPR)=210.674 E(VDW )=1080.766 E(ELEC)=-19543.225 | | E(HARM)=0.000 E(CDIH)=7.580 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11350.652 E(kin)=2534.828 temperature=177.720 | | Etotal =-13885.480 grad(E)=21.725 E(BOND)=1175.450 E(ANGL)=823.170 | | E(DIHE)=2263.378 E(IMPR)=215.139 E(VDW )=1051.111 E(ELEC)=-19448.786 | | E(HARM)=0.000 E(CDIH)=7.907 E(NCS )=0.000 E(NOE )=27.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.375 E(kin)=28.699 temperature=2.012 | | Etotal =92.448 grad(E)=0.257 E(BOND)=24.323 E(ANGL)=18.237 | | E(DIHE)=6.287 E(IMPR)=8.335 E(VDW )=34.268 E(ELEC)=101.204 | | E(HARM)=0.000 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=3.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11577.123 E(kin)=2516.582 temperature=176.441 | | Etotal =-14093.705 grad(E)=21.241 E(BOND)=1133.600 E(ANGL)=777.169 | | E(DIHE)=2264.301 E(IMPR)=222.146 E(VDW )=981.842 E(ELEC)=-19508.592 | | E(HARM)=0.000 E(CDIH)=7.095 E(NCS )=0.000 E(NOE )=28.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11545.770 E(kin)=2507.934 temperature=175.834 | | Etotal =-14053.704 grad(E)=21.333 E(BOND)=1149.966 E(ANGL)=785.673 | | E(DIHE)=2266.228 E(IMPR)=213.496 E(VDW )=1030.065 E(ELEC)=-19536.262 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=31.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.893 E(kin)=17.684 temperature=1.240 | | Etotal =19.523 grad(E)=0.133 E(BOND)=21.621 E(ANGL)=15.612 | | E(DIHE)=3.907 E(IMPR)=8.541 E(VDW )=17.623 E(ELEC)=20.407 | | E(HARM)=0.000 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=3.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11448.211 E(kin)=2521.381 temperature=176.777 | | Etotal =-13969.592 grad(E)=21.529 E(BOND)=1162.708 E(ANGL)=804.421 | | E(DIHE)=2264.803 E(IMPR)=214.317 E(VDW )=1040.588 E(ELEC)=-19492.524 | | E(HARM)=0.000 E(CDIH)=6.569 E(NCS )=0.000 E(NOE )=29.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.049 E(kin)=27.368 temperature=1.919 | | Etotal =107.418 grad(E)=0.283 E(BOND)=26.304 E(ANGL)=25.292 | | E(DIHE)=5.424 E(IMPR)=8.478 E(VDW )=29.209 E(ELEC)=85.102 | | E(HARM)=0.000 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=4.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11616.125 E(kin)=2510.951 temperature=176.046 | | Etotal =-14127.076 grad(E)=21.298 E(BOND)=1129.240 E(ANGL)=768.146 | | E(DIHE)=2272.198 E(IMPR)=211.390 E(VDW )=1021.279 E(ELEC)=-19570.153 | | E(HARM)=0.000 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=35.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11594.518 E(kin)=2500.965 temperature=175.346 | | Etotal =-14095.484 grad(E)=21.243 E(BOND)=1137.371 E(ANGL)=780.248 | | E(DIHE)=2270.767 E(IMPR)=216.103 E(VDW )=995.432 E(ELEC)=-19534.973 | | E(HARM)=0.000 E(CDIH)=7.455 E(NCS )=0.000 E(NOE )=32.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.775 E(kin)=13.385 temperature=0.938 | | Etotal =17.981 grad(E)=0.161 E(BOND)=15.821 E(ANGL)=15.241 | | E(DIHE)=3.459 E(IMPR)=7.007 E(VDW )=32.010 E(ELEC)=38.032 | | E(HARM)=0.000 E(CDIH)=1.423 E(NCS )=0.000 E(NOE )=1.694 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11496.980 E(kin)=2514.576 temperature=176.300 | | Etotal =-14011.556 grad(E)=21.434 E(BOND)=1154.262 E(ANGL)=796.364 | | E(DIHE)=2266.791 E(IMPR)=214.912 E(VDW )=1025.536 E(ELEC)=-19506.674 | | E(HARM)=0.000 E(CDIH)=6.864 E(NCS )=0.000 E(NOE )=30.388 | | 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 150 steps ----------------------- | E(kin)+E(total)=121.323 E(kin)=25.528 temperature=1.790 | | Etotal =106.406 grad(E)=0.283 E(BOND)=26.217 E(ANGL)=25.174 | | E(DIHE)=5.613 E(IMPR)=8.062 E(VDW )=36.925 E(ELEC)=75.570 | | E(HARM)=0.000 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=3.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11629.223 E(kin)=2482.216 temperature=174.031 | | Etotal =-14111.440 grad(E)=21.258 E(BOND)=1123.457 E(ANGL)=795.717 | | E(DIHE)=2246.754 E(IMPR)=216.960 E(VDW )=1052.303 E(ELEC)=-19584.267 | | E(HARM)=0.000 E(CDIH)=7.568 E(NCS )=0.000 E(NOE )=30.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11637.477 E(kin)=2496.669 temperature=175.044 | | Etotal =-14134.146 grad(E)=21.192 E(BOND)=1136.618 E(ANGL)=766.648 | | E(DIHE)=2257.946 E(IMPR)=209.831 E(VDW )=1020.363 E(ELEC)=-19562.370 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=30.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.784 E(kin)=16.261 temperature=1.140 | | Etotal =19.426 grad(E)=0.178 E(BOND)=21.625 E(ANGL)=17.658 | | E(DIHE)=8.230 E(IMPR)=7.242 E(VDW )=18.618 E(ELEC)=23.541 | | E(HARM)=0.000 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=4.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11532.104 E(kin)=2510.099 temperature=175.986 | | Etotal =-14042.203 grad(E)=21.373 E(BOND)=1149.851 E(ANGL)=788.935 | | E(DIHE)=2264.580 E(IMPR)=213.642 E(VDW )=1024.243 E(ELEC)=-19520.598 | | E(HARM)=0.000 E(CDIH)=6.694 E(NCS )=0.000 E(NOE )=30.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.579 E(kin)=24.799 temperature=1.739 | | Etotal =106.788 grad(E)=0.281 E(BOND)=26.283 E(ANGL)=26.811 | | E(DIHE)=7.432 E(IMPR)=8.167 E(VDW )=33.381 E(ELEC)=70.734 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=3.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/ps] : 0.01280 -0.01256 0.01263 ang. mom. [amu A/ps] : 58730.92348 93105.33918-165155.70459 kin. ener. [Kcal/mol] : 0.13757 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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)=-11929.294 E(kin)=2153.739 temperature=151.001 | | Etotal =-14083.034 grad(E)=21.425 E(BOND)=1115.026 E(ANGL)=825.148 | | E(DIHE)=2246.754 E(IMPR)=224.365 E(VDW )=1052.303 E(ELEC)=-19584.267 | | E(HARM)=0.000 E(CDIH)=7.568 E(NCS )=0.000 E(NOE )=30.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12335.040 E(kin)=2176.837 temperature=152.621 | | Etotal =-14511.877 grad(E)=19.595 E(BOND)=1063.257 E(ANGL)=697.391 | | E(DIHE)=2268.424 E(IMPR)=194.741 E(VDW )=1018.295 E(ELEC)=-19793.671 | | E(HARM)=0.000 E(CDIH)=6.867 E(NCS )=0.000 E(NOE )=32.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12171.558 E(kin)=2189.244 temperature=153.490 | | Etotal =-14360.802 grad(E)=20.111 E(BOND)=1077.445 E(ANGL)=720.405 | | E(DIHE)=2258.446 E(IMPR)=196.042 E(VDW )=1017.957 E(ELEC)=-19669.856 | | E(HARM)=0.000 E(CDIH)=7.516 E(NCS )=0.000 E(NOE )=31.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.953 E(kin)=28.965 temperature=2.031 | | Etotal =98.642 grad(E)=0.372 E(BOND)=29.305 E(ANGL)=26.578 | | E(DIHE)=5.544 E(IMPR)=7.890 E(VDW )=12.165 E(ELEC)=65.720 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=4.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12427.914 E(kin)=2173.158 temperature=152.363 | | Etotal =-14601.072 grad(E)=19.265 E(BOND)=1059.408 E(ANGL)=681.106 | | E(DIHE)=2253.195 E(IMPR)=191.271 E(VDW )=1114.169 E(ELEC)=-19939.157 | | E(HARM)=0.000 E(CDIH)=7.997 E(NCS )=0.000 E(NOE )=30.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12388.757 E(kin)=2150.333 temperature=150.762 | | Etotal =-14539.090 grad(E)=19.623 E(BOND)=1060.789 E(ANGL)=706.556 | | E(DIHE)=2259.438 E(IMPR)=193.972 E(VDW )=1081.212 E(ELEC)=-19879.626 | | E(HARM)=0.000 E(CDIH)=7.096 E(NCS )=0.000 E(NOE )=31.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.411 E(kin)=19.897 temperature=1.395 | | Etotal =26.705 grad(E)=0.287 E(BOND)=16.738 E(ANGL)=15.579 | | E(DIHE)=5.794 E(IMPR)=5.638 E(VDW )=35.967 E(ELEC)=53.140 | | E(HARM)=0.000 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=1.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12280.157 E(kin)=2169.788 temperature=152.126 | | Etotal =-14449.946 grad(E)=19.867 E(BOND)=1069.117 E(ANGL)=713.480 | | E(DIHE)=2258.942 E(IMPR)=195.007 E(VDW )=1049.585 E(ELEC)=-19774.741 | | E(HARM)=0.000 E(CDIH)=7.306 E(NCS )=0.000 E(NOE )=31.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.504 E(kin)=31.559 temperature=2.213 | | Etotal =114.753 grad(E)=0.412 E(BOND)=25.275 E(ANGL)=22.858 | | E(DIHE)=5.692 E(IMPR)=6.935 E(VDW )=41.486 E(ELEC)=120.716 | | E(HARM)=0.000 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=3.430 | | 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 619737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12457.989 E(kin)=2137.437 temperature=149.858 | | Etotal =-14595.426 grad(E)=19.253 E(BOND)=1043.763 E(ANGL)=696.969 | | E(DIHE)=2263.466 E(IMPR)=185.345 E(VDW )=1130.849 E(ELEC)=-19953.402 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=32.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12450.380 E(kin)=2142.234 temperature=150.195 | | Etotal =-14592.614 grad(E)=19.446 E(BOND)=1048.674 E(ANGL)=695.858 | | E(DIHE)=2254.344 E(IMPR)=187.204 E(VDW )=1139.988 E(ELEC)=-19956.181 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=32.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.596 E(kin)=16.981 temperature=1.191 | | Etotal =17.455 grad(E)=0.254 E(BOND)=19.787 E(ANGL)=12.453 | | E(DIHE)=3.618 E(IMPR)=9.230 E(VDW )=14.254 E(ELEC)=19.900 | | E(HARM)=0.000 E(CDIH)=1.191 E(NCS )=0.000 E(NOE )=4.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12336.898 E(kin)=2160.604 temperature=151.482 | | Etotal =-14497.502 grad(E)=19.727 E(BOND)=1062.303 E(ANGL)=707.606 | | E(DIHE)=2257.409 E(IMPR)=192.406 E(VDW )=1079.719 E(ELEC)=-19835.221 | | E(HARM)=0.000 E(CDIH)=6.673 E(NCS )=0.000 E(NOE )=31.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.745 E(kin)=30.476 temperature=2.137 | | Etotal =115.774 grad(E)=0.417 E(BOND)=25.481 E(ANGL)=21.657 | | E(DIHE)=5.537 E(IMPR)=8.602 E(VDW )=55.057 E(ELEC)=131.006 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=3.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12446.975 E(kin)=2149.291 temperature=150.689 | | Etotal =-14596.265 grad(E)=19.431 E(BOND)=1035.758 E(ANGL)=713.808 | | E(DIHE)=2257.420 E(IMPR)=185.740 E(VDW )=1098.634 E(ELEC)=-19926.354 | | E(HARM)=0.000 E(CDIH)=9.468 E(NCS )=0.000 E(NOE )=29.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12444.956 E(kin)=2138.859 temperature=149.958 | | Etotal =-14583.815 grad(E)=19.430 E(BOND)=1058.137 E(ANGL)=699.486 | | E(DIHE)=2251.217 E(IMPR)=187.023 E(VDW )=1126.796 E(ELEC)=-19942.237 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=29.501 | | 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)=5.943 E(kin)=13.546 temperature=0.950 | | Etotal =13.983 grad(E)=0.166 E(BOND)=15.288 E(ANGL)=11.774 | | E(DIHE)=4.070 E(IMPR)=6.807 E(VDW )=10.400 E(ELEC)=12.665 | | E(HARM)=0.000 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=2.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12363.913 E(kin)=2155.167 temperature=151.101 | | Etotal =-14519.080 grad(E)=19.653 E(BOND)=1061.261 E(ANGL)=705.576 | | E(DIHE)=2255.861 E(IMPR)=191.060 E(VDW )=1091.488 E(ELEC)=-19861.975 | | E(HARM)=0.000 E(CDIH)=6.570 E(NCS )=0.000 E(NOE )=31.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.368 E(kin)=28.829 temperature=2.021 | | Etotal =107.231 grad(E)=0.392 E(BOND)=23.423 E(ANGL)=19.970 | | E(DIHE)=5.859 E(IMPR)=8.515 E(VDW )=52.116 E(ELEC)=122.716 | | E(HARM)=0.000 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=3.728 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/ps] : 0.01776 0.00385 0.00870 ang. mom. [amu A/ps] : 52789.29561 111979.77200 -37366.36214 kin. ener. [Kcal/mol] : 0.11611 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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)=-12755.711 E(kin)=1809.688 temperature=126.879 | | Etotal =-14565.399 grad(E)=19.637 E(BOND)=1035.758 E(ANGL)=740.563 | | E(DIHE)=2257.420 E(IMPR)=189.851 E(VDW )=1098.634 E(ELEC)=-19926.354 | | E(HARM)=0.000 E(CDIH)=9.468 E(NCS )=0.000 E(NOE )=29.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13163.828 E(kin)=1795.107 temperature=125.857 | | Etotal =-14958.935 grad(E)=18.302 E(BOND)=971.862 E(ANGL)=620.257 | | E(DIHE)=2266.949 E(IMPR)=175.266 E(VDW )=1107.267 E(ELEC)=-20141.004 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=37.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13012.850 E(kin)=1832.531 temperature=128.481 | | Etotal =-14845.381 grad(E)=18.487 E(BOND)=989.765 E(ANGL)=639.797 | | E(DIHE)=2254.508 E(IMPR)=179.657 E(VDW )=1073.989 E(ELEC)=-20020.033 | | E(HARM)=0.000 E(CDIH)=5.951 E(NCS )=0.000 E(NOE )=30.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.965 E(kin)=27.791 temperature=1.948 | | Etotal =101.162 grad(E)=0.423 E(BOND)=16.039 E(ANGL)=25.863 | | E(DIHE)=5.151 E(IMPR)=7.315 E(VDW )=17.684 E(ELEC)=70.250 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=2.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13233.258 E(kin)=1787.857 temperature=125.349 | | Etotal =-15021.115 grad(E)=17.587 E(BOND)=965.552 E(ANGL)=617.965 | | E(DIHE)=2254.056 E(IMPR)=167.954 E(VDW )=1136.740 E(ELEC)=-20202.915 | | E(HARM)=0.000 E(CDIH)=7.193 E(NCS )=0.000 E(NOE )=32.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13206.749 E(kin)=1790.253 temperature=125.517 | | Etotal =-14997.003 grad(E)=18.021 E(BOND)=966.264 E(ANGL)=621.238 | | E(DIHE)=2257.616 E(IMPR)=171.321 E(VDW )=1154.215 E(ELEC)=-20206.322 | | E(HARM)=0.000 E(CDIH)=6.160 E(NCS )=0.000 E(NOE )=32.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.221 E(kin)=15.740 temperature=1.104 | | Etotal =22.430 grad(E)=0.274 E(BOND)=15.830 E(ANGL)=12.164 | | E(DIHE)=3.858 E(IMPR)=6.719 E(VDW )=19.296 E(ELEC)=33.725 | | E(HARM)=0.000 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=2.871 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13109.800 E(kin)=1811.392 temperature=126.999 | | Etotal =-14921.192 grad(E)=18.254 E(BOND)=978.015 E(ANGL)=630.518 | | E(DIHE)=2256.062 E(IMPR)=175.489 E(VDW )=1114.102 E(ELEC)=-20113.178 | | E(HARM)=0.000 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=31.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.467 E(kin)=30.934 temperature=2.169 | | Etotal =105.431 grad(E)=0.425 E(BOND)=19.799 E(ANGL)=22.238 | | E(DIHE)=4.809 E(IMPR)=8.167 E(VDW )=44.177 E(ELEC)=108.222 | | E(HARM)=0.000 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=2.805 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13195.065 E(kin)=1772.340 temperature=124.261 | | Etotal =-14967.405 grad(E)=18.115 E(BOND)=971.765 E(ANGL)=604.741 | | E(DIHE)=2269.830 E(IMPR)=171.580 E(VDW )=1144.477 E(ELEC)=-20169.640 | | E(HARM)=0.000 E(CDIH)=10.222 E(NCS )=0.000 E(NOE )=29.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13221.151 E(kin)=1778.328 temperature=124.681 | | Etotal =-14999.479 grad(E)=17.988 E(BOND)=971.437 E(ANGL)=618.804 | | E(DIHE)=2259.042 E(IMPR)=170.181 E(VDW )=1170.340 E(ELEC)=-20226.390 | | E(HARM)=0.000 E(CDIH)=6.479 E(NCS )=0.000 E(NOE )=30.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.424 E(kin)=12.389 temperature=0.869 | | Etotal =19.613 grad(E)=0.184 E(BOND)=13.341 E(ANGL)=11.439 | | E(DIHE)=4.865 E(IMPR)=5.231 E(VDW )=22.798 E(ELEC)=26.852 | | E(HARM)=0.000 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=2.761 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13146.917 E(kin)=1800.371 temperature=126.226 | | Etotal =-14947.288 grad(E)=18.165 E(BOND)=975.822 E(ANGL)=626.613 | | E(DIHE)=2257.055 E(IMPR)=173.720 E(VDW )=1132.848 E(ELEC)=-20150.915 | | E(HARM)=0.000 E(CDIH)=6.197 E(NCS )=0.000 E(NOE )=31.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.973 E(kin)=30.529 temperature=2.140 | | Etotal =94.343 grad(E)=0.384 E(BOND)=18.173 E(ANGL)=20.095 | | E(DIHE)=5.028 E(IMPR)=7.736 E(VDW )=46.660 E(ELEC)=104.387 | | E(HARM)=0.000 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=2.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13193.378 E(kin)=1768.269 temperature=123.975 | | Etotal =-14961.647 grad(E)=18.189 E(BOND)=975.841 E(ANGL)=622.932 | | E(DIHE)=2247.313 E(IMPR)=174.341 E(VDW )=1132.487 E(ELEC)=-20147.650 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=28.144 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13202.184 E(kin)=1782.861 temperature=124.998 | | Etotal =-14985.045 grad(E)=18.012 E(BOND)=968.120 E(ANGL)=610.195 | | E(DIHE)=2254.470 E(IMPR)=169.244 E(VDW )=1123.704 E(ELEC)=-20147.546 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=30.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.629 E(kin)=10.907 temperature=0.765 | | Etotal =11.886 grad(E)=0.180 E(BOND)=10.017 E(ANGL)=13.304 | | E(DIHE)=6.232 E(IMPR)=4.241 E(VDW )=9.759 E(ELEC)=15.497 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=4.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13160.734 E(kin)=1795.993 temperature=125.919 | | Etotal =-14956.727 grad(E)=18.127 E(BOND)=973.897 E(ANGL)=622.508 | | E(DIHE)=2256.409 E(IMPR)=172.601 E(VDW )=1130.562 E(ELEC)=-20150.073 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=31.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.802 E(kin)=28.040 temperature=1.966 | | Etotal =83.535 grad(E)=0.351 E(BOND)=16.850 E(ANGL)=19.941 | | E(DIHE)=5.470 E(IMPR)=7.290 E(VDW )=40.894 E(ELEC)=90.745 | | E(HARM)=0.000 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=3.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/ps] : -0.01111 -0.00212 -0.00092 ang. mom. [amu A/ps] : 24691.39057 -18553.77261-118303.09232 kin. ener. [Kcal/mol] : 0.03682 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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)=-13503.856 E(kin)=1435.946 temperature=100.676 | | Etotal =-14939.801 grad(E)=18.302 E(BOND)=975.841 E(ANGL)=644.778 | | E(DIHE)=2247.313 E(IMPR)=174.341 E(VDW )=1132.487 E(ELEC)=-20147.650 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=28.144 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13917.473 E(kin)=1436.271 temperature=100.699 | | Etotal =-15353.744 grad(E)=16.290 E(BOND)=895.552 E(ANGL)=519.386 | | E(DIHE)=2261.534 E(IMPR)=157.703 E(VDW )=1184.692 E(ELEC)=-20407.456 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=29.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13758.622 E(kin)=1476.303 temperature=103.505 | | Etotal =-15234.925 grad(E)=16.732 E(BOND)=907.437 E(ANGL)=552.953 | | E(DIHE)=2249.966 E(IMPR)=153.572 E(VDW )=1134.067 E(ELEC)=-20267.529 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=29.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.246 E(kin)=26.854 temperature=1.883 | | Etotal =97.826 grad(E)=0.385 E(BOND)=15.726 E(ANGL)=24.615 | | E(DIHE)=5.153 E(IMPR)=5.849 E(VDW )=31.272 E(ELEC)=94.642 | | E(HARM)=0.000 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=2.028 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13990.922 E(kin)=1423.230 temperature=99.784 | | Etotal =-15414.152 grad(E)=15.994 E(BOND)=887.094 E(ANGL)=516.216 | | E(DIHE)=2257.989 E(IMPR)=150.366 E(VDW )=1213.722 E(ELEC)=-20481.538 | | E(HARM)=0.000 E(CDIH)=7.679 E(NCS )=0.000 E(NOE )=34.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13959.506 E(kin)=1434.636 temperature=100.584 | | Etotal =-15394.142 grad(E)=16.190 E(BOND)=890.866 E(ANGL)=530.798 | | E(DIHE)=2255.747 E(IMPR)=148.053 E(VDW )=1217.219 E(ELEC)=-20471.753 | | E(HARM)=0.000 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=29.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.642 E(kin)=14.828 temperature=1.040 | | Etotal =22.865 grad(E)=0.201 E(BOND)=13.339 E(ANGL)=10.032 | | E(DIHE)=3.299 E(IMPR)=3.863 E(VDW )=21.994 E(ELEC)=32.652 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=1.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13859.064 E(kin)=1455.470 temperature=102.045 | | Etotal =-15314.534 grad(E)=16.461 E(BOND)=899.151 E(ANGL)=541.876 | | E(DIHE)=2252.856 E(IMPR)=150.813 E(VDW )=1175.643 E(ELEC)=-20369.641 | | E(HARM)=0.000 E(CDIH)=5.754 E(NCS )=0.000 E(NOE )=29.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.502 E(kin)=30.076 temperature=2.109 | | Etotal =106.695 grad(E)=0.410 E(BOND)=16.771 E(ANGL)=21.817 | | E(DIHE)=5.203 E(IMPR)=5.673 E(VDW )=49.593 E(ELEC)=124.251 | | E(HARM)=0.000 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=1.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13995.836 E(kin)=1431.178 temperature=100.342 | | Etotal =-15427.014 grad(E)=16.215 E(BOND)=880.259 E(ANGL)=521.964 | | E(DIHE)=2258.598 E(IMPR)=148.794 E(VDW )=1193.576 E(ELEC)=-20466.586 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=32.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13996.100 E(kin)=1427.535 temperature=100.086 | | Etotal =-15423.636 grad(E)=16.113 E(BOND)=885.551 E(ANGL)=527.486 | | E(DIHE)=2253.435 E(IMPR)=149.876 E(VDW )=1236.433 E(ELEC)=-20511.817 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=30.572 | | 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)=6.063 E(kin)=10.246 temperature=0.718 | | Etotal =11.112 grad(E)=0.136 E(BOND)=12.349 E(ANGL)=7.506 | | E(DIHE)=4.240 E(IMPR)=3.769 E(VDW )=15.961 E(ELEC)=19.223 | | E(HARM)=0.000 E(CDIH)=1.089 E(NCS )=0.000 E(NOE )=2.464 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13904.743 E(kin)=1446.158 temperature=101.392 | | Etotal =-15350.901 grad(E)=16.345 E(BOND)=894.618 E(ANGL)=537.079 | | E(DIHE)=2253.049 E(IMPR)=150.500 E(VDW )=1195.906 E(ELEC)=-20417.033 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=29.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.355 E(kin)=28.486 temperature=1.997 | | Etotal =101.369 grad(E)=0.381 E(BOND)=16.717 E(ANGL)=19.548 | | E(DIHE)=4.911 E(IMPR)=5.136 E(VDW )=50.455 E(ELEC)=122.096 | | E(HARM)=0.000 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=2.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13961.198 E(kin)=1424.812 temperature=99.895 | | Etotal =-15386.010 grad(E)=16.321 E(BOND)=889.265 E(ANGL)=537.322 | | E(DIHE)=2257.929 E(IMPR)=156.976 E(VDW )=1216.059 E(ELEC)=-20473.855 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=25.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13983.076 E(kin)=1421.884 temperature=99.690 | | Etotal =-15404.959 grad(E)=16.154 E(BOND)=887.267 E(ANGL)=530.796 | | E(DIHE)=2255.517 E(IMPR)=152.636 E(VDW )=1187.138 E(ELEC)=-20450.814 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=27.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.876 E(kin)=11.258 temperature=0.789 | | Etotal =18.815 grad(E)=0.165 E(BOND)=11.792 E(ANGL)=11.084 | | E(DIHE)=2.660 E(IMPR)=4.041 E(VDW )=24.527 E(ELEC)=24.500 | | E(HARM)=0.000 E(CDIH)=1.282 E(NCS )=0.000 E(NOE )=3.062 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13924.326 E(kin)=1440.090 temperature=100.966 | | Etotal =-15364.416 grad(E)=16.297 E(BOND)=892.780 E(ANGL)=535.508 | | E(DIHE)=2253.666 E(IMPR)=151.034 E(VDW )=1193.714 E(ELEC)=-20425.478 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=28.983 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.979 E(kin)=27.400 temperature=1.921 | | Etotal =91.341 grad(E)=0.350 E(BOND)=15.952 E(ANGL)=18.020 | | E(DIHE)=4.582 E(IMPR)=4.972 E(VDW )=45.542 E(ELEC)=107.446 | | E(HARM)=0.000 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=2.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/ps] : -0.01273 -0.00721 -0.00474 ang. mom. [amu A/ps] : 47718.64899 -40255.45359 55560.25834 kin. ener. [Kcal/mol] : 0.06761 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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)=-14330.699 E(kin)=1055.311 temperature=73.989 | | Etotal =-15386.010 grad(E)=16.321 E(BOND)=889.265 E(ANGL)=537.322 | | E(DIHE)=2257.929 E(IMPR)=156.976 E(VDW )=1216.059 E(ELEC)=-20473.855 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=25.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14714.266 E(kin)=1095.889 temperature=76.834 | | Etotal =-15810.155 grad(E)=14.063 E(BOND)=797.034 E(ANGL)=441.774 | | E(DIHE)=2246.241 E(IMPR)=132.534 E(VDW )=1226.371 E(ELEC)=-20688.090 | | E(HARM)=0.000 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=30.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14566.343 E(kin)=1116.873 temperature=78.305 | | Etotal =-15683.216 grad(E)=14.595 E(BOND)=822.074 E(ANGL)=473.019 | | E(DIHE)=2249.152 E(IMPR)=139.869 E(VDW )=1203.052 E(ELEC)=-20602.262 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=26.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.128 E(kin)=25.934 temperature=1.818 | | Etotal =105.472 grad(E)=0.475 E(BOND)=18.876 E(ANGL)=22.090 | | E(DIHE)=4.717 E(IMPR)=6.294 E(VDW )=15.676 E(ELEC)=55.476 | | E(HARM)=0.000 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=2.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14772.656 E(kin)=1073.681 temperature=75.277 | | Etotal =-15846.337 grad(E)=13.905 E(BOND)=810.591 E(ANGL)=431.023 | | E(DIHE)=2252.147 E(IMPR)=134.269 E(VDW )=1309.144 E(ELEC)=-20815.914 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=27.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14753.705 E(kin)=1076.153 temperature=75.450 | | Etotal =-15829.859 grad(E)=14.015 E(BOND)=805.301 E(ANGL)=448.253 | | E(DIHE)=2245.354 E(IMPR)=132.437 E(VDW )=1305.618 E(ELEC)=-20800.434 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=29.008 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.071 E(kin)=10.221 temperature=0.717 | | Etotal =13.284 grad(E)=0.135 E(BOND)=8.417 E(ANGL)=7.145 | | E(DIHE)=3.724 E(IMPR)=3.290 E(VDW )=31.052 E(ELEC)=38.203 | | E(HARM)=0.000 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=1.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14660.024 E(kin)=1096.513 temperature=76.878 | | Etotal =-15756.538 grad(E)=14.305 E(BOND)=813.687 E(ANGL)=460.636 | | E(DIHE)=2247.253 E(IMPR)=136.153 E(VDW )=1254.335 E(ELEC)=-20701.348 | | E(HARM)=0.000 E(CDIH)=4.753 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 100 steps ----------------------- | E(kin)+E(total)=127.800 E(kin)=28.338 temperature=1.987 | | Etotal =105.007 grad(E)=0.454 E(BOND)=16.850 E(ANGL)=20.563 | | E(DIHE)=4.655 E(IMPR)=6.247 E(VDW )=56.876 E(ELEC)=109.939 | | E(HARM)=0.000 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=2.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14772.294 E(kin)=1068.666 temperature=74.925 | | Etotal =-15840.961 grad(E)=13.869 E(BOND)=810.182 E(ANGL)=442.415 | | E(DIHE)=2259.607 E(IMPR)=129.351 E(VDW )=1289.960 E(ELEC)=-20806.047 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=28.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14777.581 E(kin)=1069.599 temperature=74.991 | | Etotal =-15847.180 grad(E)=13.942 E(BOND)=802.790 E(ANGL)=445.990 | | E(DIHE)=2250.598 E(IMPR)=129.459 E(VDW )=1305.294 E(ELEC)=-20812.691 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=26.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.014 E(kin)=10.829 temperature=0.759 | | Etotal =13.575 grad(E)=0.171 E(BOND)=10.245 E(ANGL)=8.831 | | E(DIHE)=2.828 E(IMPR)=2.615 E(VDW )=9.706 E(ELEC)=15.439 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=1.586 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14699.210 E(kin)=1087.542 temperature=76.249 | | Etotal =-15786.752 grad(E)=14.184 E(BOND)=810.055 E(ANGL)=455.754 | | E(DIHE)=2248.368 E(IMPR)=133.922 E(VDW )=1271.321 E(ELEC)=-20738.462 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=27.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.265 E(kin)=27.119 temperature=1.901 | | Etotal =96.115 grad(E)=0.420 E(BOND)=15.832 E(ANGL)=18.856 | | E(DIHE)=4.427 E(IMPR)=6.185 E(VDW )=52.584 E(ELEC)=104.365 | | E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=2.158 | | 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 631493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14759.574 E(kin)=1071.294 temperature=75.110 | | Etotal =-15830.868 grad(E)=14.018 E(BOND)=805.141 E(ANGL)=461.112 | | E(DIHE)=2256.994 E(IMPR)=127.886 E(VDW )=1249.799 E(ELEC)=-20760.141 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=24.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14761.673 E(kin)=1068.415 temperature=74.908 | | Etotal =-15830.088 grad(E)=13.997 E(BOND)=802.585 E(ANGL)=449.363 | | E(DIHE)=2254.869 E(IMPR)=131.729 E(VDW )=1269.166 E(ELEC)=-20767.526 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=25.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.103 E(kin)=8.554 temperature=0.600 | | Etotal =9.273 grad(E)=0.102 E(BOND)=8.501 E(ANGL)=5.432 | | E(DIHE)=2.197 E(IMPR)=3.186 E(VDW )=17.296 E(ELEC)=21.273 | | E(HARM)=0.000 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=1.125 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14714.826 E(kin)=1082.760 temperature=75.914 | | Etotal =-15797.586 grad(E)=14.137 E(BOND)=808.187 E(ANGL)=454.156 | | E(DIHE)=2249.993 E(IMPR)=133.373 E(VDW )=1270.783 E(ELEC)=-20745.728 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=26.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.976 E(kin)=25.268 temperature=1.772 | | Etotal =85.453 grad(E)=0.376 E(BOND)=14.714 E(ANGL)=16.784 | | E(DIHE)=4.881 E(IMPR)=5.668 E(VDW )=46.362 E(ELEC)=91.873 | | E(HARM)=0.000 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=2.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/ps] : -0.00750 -0.00128 0.01347 ang. mom. [amu A/ps] : -5782.39006 -16849.26514 74251.52499 kin. ener. [Kcal/mol] : 0.06840 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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)=-15118.010 E(kin)=712.857 temperature=49.979 | | Etotal =-15830.868 grad(E)=14.018 E(BOND)=805.141 E(ANGL)=461.112 | | E(DIHE)=2256.994 E(IMPR)=127.886 E(VDW )=1249.799 E(ELEC)=-20760.141 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=24.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15506.013 E(kin)=729.844 temperature=51.170 | | Etotal =-16235.856 grad(E)=11.363 E(BOND)=717.531 E(ANGL)=372.605 | | E(DIHE)=2246.701 E(IMPR)=113.145 E(VDW )=1281.824 E(ELEC)=-20994.326 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=23.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15356.621 E(kin)=760.424 temperature=53.314 | | Etotal =-16117.044 grad(E)=11.959 E(BOND)=728.957 E(ANGL)=388.059 | | E(DIHE)=2250.513 E(IMPR)=114.723 E(VDW )=1245.627 E(ELEC)=-20874.036 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=24.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.528 E(kin)=24.395 temperature=1.710 | | Etotal =100.927 grad(E)=0.565 E(BOND)=14.273 E(ANGL)=20.202 | | E(DIHE)=2.106 E(IMPR)=4.801 E(VDW )=15.176 E(ELEC)=76.779 | | E(HARM)=0.000 E(CDIH)=0.951 E(NCS )=0.000 E(NOE )=1.655 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15549.872 E(kin)=716.426 temperature=50.229 | | Etotal =-16266.298 grad(E)=10.918 E(BOND)=726.871 E(ANGL)=361.216 | | E(DIHE)=2241.474 E(IMPR)=106.506 E(VDW )=1395.304 E(ELEC)=-21125.558 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=24.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15534.276 E(kin)=717.843 temperature=50.329 | | Etotal =-16252.120 grad(E)=11.301 E(BOND)=715.195 E(ANGL)=368.439 | | E(DIHE)=2242.434 E(IMPR)=112.184 E(VDW )=1356.798 E(ELEC)=-21077.838 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=26.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.384 E(kin)=10.146 temperature=0.711 | | Etotal =12.434 grad(E)=0.249 E(BOND)=10.461 E(ANGL)=8.338 | | E(DIHE)=1.608 E(IMPR)=3.345 E(VDW )=30.350 E(ELEC)=35.881 | | E(HARM)=0.000 E(CDIH)=0.450 E(NCS )=0.000 E(NOE )=2.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15445.449 E(kin)=739.134 temperature=51.822 | | Etotal =-16184.582 grad(E)=11.630 E(BOND)=722.076 E(ANGL)=378.249 | | E(DIHE)=2246.473 E(IMPR)=113.453 E(VDW )=1301.213 E(ELEC)=-20975.937 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=25.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.347 E(kin)=28.325 temperature=1.986 | | Etotal =98.650 grad(E)=0.547 E(BOND)=14.280 E(ANGL)=18.304 | | E(DIHE)=4.453 E(IMPR)=4.328 E(VDW )=60.543 E(ELEC)=118.216 | | E(HARM)=0.000 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=2.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15541.692 E(kin)=717.852 temperature=50.329 | | Etotal =-16259.544 grad(E)=11.118 E(BOND)=723.690 E(ANGL)=365.310 | | E(DIHE)=2242.847 E(IMPR)=109.294 E(VDW )=1335.793 E(ELEC)=-21068.946 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=28.508 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15546.196 E(kin)=712.308 temperature=49.941 | | Etotal =-16258.505 grad(E)=11.267 E(BOND)=718.515 E(ANGL)=370.696 | | E(DIHE)=2239.362 E(IMPR)=109.693 E(VDW )=1378.125 E(ELEC)=-21104.604 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=25.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.630 E(kin)=6.433 temperature=0.451 | | Etotal =7.249 grad(E)=0.172 E(BOND)=7.810 E(ANGL)=6.372 | | E(DIHE)=2.078 E(IMPR)=2.598 E(VDW )=17.907 E(ELEC)=19.141 | | E(HARM)=0.000 E(CDIH)=0.726 E(NCS )=0.000 E(NOE )=1.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15479.031 E(kin)=730.192 temperature=51.195 | | Etotal =-16209.223 grad(E)=11.509 E(BOND)=720.889 E(ANGL)=375.731 | | E(DIHE)=2244.103 E(IMPR)=112.200 E(VDW )=1326.850 E(ELEC)=-21018.826 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=25.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.621 E(kin)=26.619 temperature=1.866 | | Etotal =87.862 grad(E)=0.489 E(BOND)=12.613 E(ANGL)=15.798 | | E(DIHE)=5.089 E(IMPR)=4.228 E(VDW )=62.170 E(ELEC)=114.533 | | E(HARM)=0.000 E(CDIH)=0.755 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 633921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15533.993 E(kin)=695.896 temperature=48.790 | | Etotal =-16229.888 grad(E)=11.658 E(BOND)=737.317 E(ANGL)=381.839 | | E(DIHE)=2239.878 E(IMPR)=114.852 E(VDW )=1360.462 E(ELEC)=-21093.236 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=25.020 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15542.539 E(kin)=712.221 temperature=49.935 | | Etotal =-16254.760 grad(E)=11.278 E(BOND)=712.814 E(ANGL)=370.779 | | E(DIHE)=2238.645 E(IMPR)=114.155 E(VDW )=1339.766 E(ELEC)=-21061.252 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=25.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.203 E(kin)=6.168 temperature=0.432 | | Etotal =7.665 grad(E)=0.157 E(BOND)=11.107 E(ANGL)=5.188 | | E(DIHE)=1.985 E(IMPR)=3.018 E(VDW )=7.207 E(ELEC)=12.390 | | E(HARM)=0.000 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=1.052 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15494.908 E(kin)=725.699 temperature=50.880 | | Etotal =-16220.607 grad(E)=11.451 E(BOND)=718.870 E(ANGL)=374.493 | | E(DIHE)=2242.738 E(IMPR)=112.689 E(VDW )=1330.079 E(ELEC)=-21029.433 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=25.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.682 E(kin)=24.525 temperature=1.719 | | Etotal =78.697 grad(E)=0.442 E(BOND)=12.743 E(ANGL)=14.089 | | E(DIHE)=5.098 E(IMPR)=4.050 E(VDW )=54.250 E(ELEC)=101.066 | | E(HARM)=0.000 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=1.674 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/ps] : -0.00441 0.00234 -0.01460 ang. mom. [amu A/ps] : 34038.51887 27967.53949 -17050.61655 kin. ener. [Kcal/mol] : 0.06804 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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)=-15867.386 E(kin)=362.502 temperature=25.415 | | Etotal =-16229.888 grad(E)=11.658 E(BOND)=737.317 E(ANGL)=381.839 | | E(DIHE)=2239.878 E(IMPR)=114.852 E(VDW )=1360.462 E(ELEC)=-21093.236 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=25.020 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16263.482 E(kin)=369.451 temperature=25.903 | | Etotal =-16632.933 grad(E)=7.992 E(BOND)=638.731 E(ANGL)=289.422 | | E(DIHE)=2242.212 E(IMPR)=88.312 E(VDW )=1352.496 E(ELEC)=-21272.770 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16125.454 E(kin)=404.544 temperature=28.363 | | Etotal =-16529.998 grad(E)=8.808 E(BOND)=644.835 E(ANGL)=310.509 | | E(DIHE)=2238.863 E(IMPR)=96.921 E(VDW )=1333.446 E(ELEC)=-21183.093 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=24.654 | | 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 50 steps ----------------------- | E(kin)+E(total)=119.814 E(kin)=29.160 temperature=2.044 | | Etotal =95.615 grad(E)=0.744 E(BOND)=17.886 E(ANGL)=17.623 | | E(DIHE)=1.576 E(IMPR)=5.067 E(VDW )=11.985 E(ELEC)=56.999 | | E(HARM)=0.000 E(CDIH)=0.379 E(NCS )=0.000 E(NOE )=1.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16318.199 E(kin)=361.187 temperature=25.323 | | Etotal =-16679.386 grad(E)=7.477 E(BOND)=642.149 E(ANGL)=282.640 | | E(DIHE)=2235.555 E(IMPR)=88.656 E(VDW )=1417.733 E(ELEC)=-21372.943 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=23.211 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16293.911 E(kin)=362.916 temperature=25.444 | | Etotal =-16656.828 grad(E)=7.935 E(BOND)=631.643 E(ANGL)=291.282 | | E(DIHE)=2236.703 E(IMPR)=90.261 E(VDW )=1394.251 E(ELEC)=-21329.518 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=25.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.799 E(kin)=7.163 temperature=0.502 | | Etotal =16.249 grad(E)=0.284 E(BOND)=10.320 E(ANGL)=6.609 | | E(DIHE)=1.954 E(IMPR)=1.536 E(VDW )=18.238 E(ELEC)=31.992 | | E(HARM)=0.000 E(CDIH)=0.431 E(NCS )=0.000 E(NOE )=1.348 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16209.682 E(kin)=383.730 temperature=26.904 | | Etotal =-16593.413 grad(E)=8.371 E(BOND)=638.239 E(ANGL)=300.896 | | E(DIHE)=2237.783 E(IMPR)=93.591 E(VDW )=1363.848 E(ELEC)=-21256.306 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=24.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.988 E(kin)=29.733 temperature=2.085 | | Etotal =93.406 grad(E)=0.712 E(BOND)=16.022 E(ANGL)=16.418 | | E(DIHE)=2.078 E(IMPR)=5.010 E(VDW )=34.095 E(ELEC)=86.581 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=1.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16317.114 E(kin)=363.619 temperature=25.494 | | Etotal =-16680.733 grad(E)=7.747 E(BOND)=627.278 E(ANGL)=285.966 | | E(DIHE)=2240.225 E(IMPR)=90.268 E(VDW )=1360.241 E(ELEC)=-21312.517 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=25.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16320.228 E(kin)=356.699 temperature=25.009 | | Etotal =-16676.926 grad(E)=7.798 E(BOND)=628.460 E(ANGL)=291.770 | | E(DIHE)=2237.111 E(IMPR)=91.152 E(VDW )=1400.484 E(ELEC)=-21353.740 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=24.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.448 E(kin)=5.875 temperature=0.412 | | Etotal =6.367 grad(E)=0.215 E(BOND)=8.338 E(ANGL)=5.577 | | E(DIHE)=1.566 E(IMPR)=1.810 E(VDW )=17.181 E(ELEC)=23.525 | | E(HARM)=0.000 E(CDIH)=0.558 E(NCS )=0.000 E(NOE )=1.941 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16246.531 E(kin)=374.720 temperature=26.272 | | Etotal =-16621.251 grad(E)=8.180 E(BOND)=634.979 E(ANGL)=297.854 | | E(DIHE)=2237.559 E(IMPR)=92.778 E(VDW )=1376.060 E(ELEC)=-21288.784 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=24.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.976 E(kin)=27.627 temperature=1.937 | | Etotal =85.906 grad(E)=0.653 E(BOND)=14.682 E(ANGL)=14.442 | | E(DIHE)=1.949 E(IMPR)=4.376 E(VDW )=34.229 E(ELEC)=85.391 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=1.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16299.450 E(kin)=345.101 temperature=24.195 | | Etotal =-16644.551 grad(E)=8.225 E(BOND)=638.120 E(ANGL)=307.703 | | E(DIHE)=2238.579 E(IMPR)=84.086 E(VDW )=1339.271 E(ELEC)=-21277.522 | | E(HARM)=0.000 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16315.243 E(kin)=354.255 temperature=24.837 | | Etotal =-16669.498 grad(E)=7.821 E(BOND)=625.537 E(ANGL)=289.799 | | E(DIHE)=2239.446 E(IMPR)=87.830 E(VDW )=1345.788 E(ELEC)=-21283.670 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=22.476 | | 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)=6.478 E(kin)=5.790 temperature=0.406 | | Etotal =10.332 grad(E)=0.204 E(BOND)=8.759 E(ANGL)=6.289 | | E(DIHE)=2.224 E(IMPR)=2.223 E(VDW )=9.610 E(ELEC)=19.266 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=0.774 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16263.709 E(kin)=369.604 temperature=25.913 | | Etotal =-16633.312 grad(E)=8.090 E(BOND)=632.619 E(ANGL)=295.840 | | E(DIHE)=2238.031 E(IMPR)=91.541 E(VDW )=1368.492 E(ELEC)=-21287.505 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=24.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.660 E(kin)=25.678 temperature=1.800 | | Etotal =77.447 grad(E)=0.596 E(BOND)=14.056 E(ANGL)=13.359 | | E(DIHE)=2.180 E(IMPR)=4.493 E(VDW )=32.766 E(ELEC)=74.608 | | E(HARM)=0.000 E(CDIH)=0.503 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.02898 17.26916 -15.46849 velocity [A/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= 14355 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16644.551 grad(E)=8.225 E(BOND)=638.120 E(ANGL)=307.703 | | E(DIHE)=2238.579 E(IMPR)=84.086 E(VDW )=1339.271 E(ELEC)=-21277.522 | | E(HARM)=0.000 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=22.159 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16652.623 grad(E)=7.921 E(BOND)=634.335 E(ANGL)=303.925 | | E(DIHE)=2238.561 E(IMPR)=83.341 E(VDW )=1339.196 E(ELEC)=-21277.177 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=22.160 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16711.473 grad(E)=5.466 E(BOND)=605.151 E(ANGL)=276.422 | | E(DIHE)=2238.429 E(IMPR)=78.854 E(VDW )=1338.623 E(ELEC)=-21274.076 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=22.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16754.873 grad(E)=4.842 E(BOND)=574.160 E(ANGL)=256.405 | | E(DIHE)=2238.373 E(IMPR)=81.193 E(VDW )=1338.015 E(ELEC)=-21268.280 | | E(HARM)=0.000 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=22.220 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16764.242 grad(E)=8.023 E(BOND)=554.927 E(ANGL)=251.233 | | E(DIHE)=2237.200 E(IMPR)=97.973 E(VDW )=1336.701 E(ELEC)=-21267.472 | | E(HARM)=0.000 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=22.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16776.651 grad(E)=4.075 E(BOND)=560.993 E(ANGL)=252.605 | | E(DIHE)=2237.685 E(IMPR)=77.467 E(VDW )=1337.213 E(ELEC)=-21267.819 | | E(HARM)=0.000 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=22.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16799.897 grad(E)=2.557 E(BOND)=550.714 E(ANGL)=246.843 | | E(DIHE)=2237.296 E(IMPR)=73.586 E(VDW )=1336.544 E(ELEC)=-21269.945 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=22.182 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16807.934 grad(E)=3.057 E(BOND)=547.342 E(ANGL)=244.078 | | E(DIHE)=2236.959 E(IMPR)=74.840 E(VDW )=1336.009 E(ELEC)=-21272.141 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=22.164 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16812.456 grad(E)=5.070 E(BOND)=545.917 E(ANGL)=241.543 | | E(DIHE)=2237.279 E(IMPR)=80.433 E(VDW )=1335.089 E(ELEC)=-21277.643 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=22.150 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16818.031 grad(E)=2.601 E(BOND)=545.579 E(ANGL)=241.960 | | E(DIHE)=2237.124 E(IMPR)=72.221 E(VDW )=1335.442 E(ELEC)=-21275.295 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=22.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16828.708 grad(E)=1.924 E(BOND)=542.878 E(ANGL)=239.254 | | E(DIHE)=2236.950 E(IMPR)=70.794 E(VDW )=1334.740 E(ELEC)=-21278.263 | | E(HARM)=0.000 E(CDIH)=2.806 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16831.581 grad(E)=2.790 E(BOND)=542.181 E(ANGL)=237.968 | | E(DIHE)=2236.836 E(IMPR)=73.026 E(VDW )=1334.218 E(ELEC)=-21280.795 | | E(HARM)=0.000 E(CDIH)=2.853 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16844.660 grad(E)=2.879 E(BOND)=540.281 E(ANGL)=234.103 | | E(DIHE)=2236.447 E(IMPR)=73.049 E(VDW )=1332.703 E(ELEC)=-21286.206 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=22.137 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16844.676 grad(E)=2.781 E(BOND)=540.247 E(ANGL)=234.168 | | E(DIHE)=2236.458 E(IMPR)=72.769 E(VDW )=1332.746 E(ELEC)=-21286.026 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=22.136 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16855.216 grad(E)=2.726 E(BOND)=540.087 E(ANGL)=230.946 | | E(DIHE)=2236.346 E(IMPR)=73.494 E(VDW )=1331.414 E(ELEC)=-21292.426 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=22.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16855.612 grad(E)=2.246 E(BOND)=539.684 E(ANGL)=231.175 | | E(DIHE)=2236.353 E(IMPR)=72.081 E(VDW )=1331.587 E(ELEC)=-21291.408 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=22.182 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16866.359 grad(E)=1.669 E(BOND)=539.626 E(ANGL)=228.393 | | E(DIHE)=2236.235 E(IMPR)=70.747 E(VDW )=1330.959 E(ELEC)=-21297.305 | | E(HARM)=0.000 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=22.248 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16870.068 grad(E)=2.475 E(BOND)=541.910 E(ANGL)=226.928 | | E(DIHE)=2236.171 E(IMPR)=72.563 E(VDW )=1330.557 E(ELEC)=-21303.326 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=22.343 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16882.403 grad(E)=3.228 E(BOND)=545.093 E(ANGL)=224.951 | | E(DIHE)=2235.773 E(IMPR)=75.544 E(VDW )=1329.769 E(ELEC)=-21319.172 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=22.559 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16882.673 grad(E)=2.798 E(BOND)=544.292 E(ANGL)=224.885 | | E(DIHE)=2235.817 E(IMPR)=74.117 E(VDW )=1329.807 E(ELEC)=-21317.152 | | E(HARM)=0.000 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=22.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-16889.620 grad(E)=3.754 E(BOND)=547.656 E(ANGL)=224.487 | | E(DIHE)=2235.464 E(IMPR)=78.100 E(VDW )=1329.977 E(ELEC)=-21331.166 | | E(HARM)=0.000 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=22.697 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16891.372 grad(E)=2.444 E(BOND)=545.882 E(ANGL)=224.224 | | E(DIHE)=2235.562 E(IMPR)=74.209 E(VDW )=1329.827 E(ELEC)=-21326.830 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=22.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16900.423 grad(E)=1.489 E(BOND)=546.140 E(ANGL)=223.018 | | E(DIHE)=2235.435 E(IMPR)=72.428 E(VDW )=1330.175 E(ELEC)=-21333.257 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=22.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16901.803 grad(E)=1.877 E(BOND)=547.505 E(ANGL)=222.895 | | E(DIHE)=2235.375 E(IMPR)=73.247 E(VDW )=1330.502 E(ELEC)=-21336.924 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=22.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16906.739 grad(E)=2.252 E(BOND)=547.443 E(ANGL)=221.866 | | E(DIHE)=2235.372 E(IMPR)=73.629 E(VDW )=1330.901 E(ELEC)=-21341.319 | | E(HARM)=0.000 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=22.694 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16906.938 grad(E)=1.856 E(BOND)=547.259 E(ANGL)=221.914 | | E(DIHE)=2235.367 E(IMPR)=72.899 E(VDW )=1330.817 E(ELEC)=-21340.596 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=22.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16912.686 grad(E)=1.601 E(BOND)=546.358 E(ANGL)=220.837 | | E(DIHE)=2235.248 E(IMPR)=72.299 E(VDW )=1331.016 E(ELEC)=-21343.771 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=22.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16912.806 grad(E)=1.843 E(BOND)=546.395 E(ANGL)=220.770 | | E(DIHE)=2235.231 E(IMPR)=72.709 E(VDW )=1331.070 E(ELEC)=-21344.300 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=22.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16919.699 grad(E)=1.691 E(BOND)=545.111 E(ANGL)=220.309 | | E(DIHE)=2234.968 E(IMPR)=72.084 E(VDW )=1331.626 E(ELEC)=-21349.278 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=22.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-16919.967 grad(E)=2.049 E(BOND)=545.115 E(ANGL)=220.428 | | E(DIHE)=2234.912 E(IMPR)=72.712 E(VDW )=1331.805 E(ELEC)=-21350.470 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=22.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16925.793 grad(E)=2.058 E(BOND)=544.212 E(ANGL)=221.522 | | E(DIHE)=2234.839 E(IMPR)=72.506 E(VDW )=1332.952 E(ELEC)=-21357.484 | | E(HARM)=0.000 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=22.661 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16926.003 grad(E)=1.704 E(BOND)=544.114 E(ANGL)=221.204 | | E(DIHE)=2234.847 E(IMPR)=71.841 E(VDW )=1332.738 E(ELEC)=-21356.383 | | E(HARM)=0.000 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=22.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16931.204 grad(E)=1.088 E(BOND)=542.698 E(ANGL)=221.296 | | E(DIHE)=2234.998 E(IMPR)=70.839 E(VDW )=1333.426 E(ELEC)=-21359.904 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=22.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16931.544 grad(E)=1.331 E(BOND)=542.663 E(ANGL)=221.533 | | E(DIHE)=2235.059 E(IMPR)=71.180 E(VDW )=1333.692 E(ELEC)=-21361.059 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=22.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-16935.963 grad(E)=1.074 E(BOND)=541.389 E(ANGL)=220.519 | | E(DIHE)=2234.958 E(IMPR)=70.651 E(VDW )=1334.259 E(ELEC)=-21362.937 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=22.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16936.422 grad(E)=1.431 E(BOND)=541.245 E(ANGL)=220.358 | | E(DIHE)=2234.927 E(IMPR)=71.135 E(VDW )=1334.551 E(ELEC)=-21363.764 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=22.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-16941.119 grad(E)=2.086 E(BOND)=541.204 E(ANGL)=219.089 | | E(DIHE)=2235.036 E(IMPR)=72.275 E(VDW )=1335.423 E(ELEC)=-21369.285 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=22.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16941.126 grad(E)=2.011 E(BOND)=541.169 E(ANGL)=219.108 | | E(DIHE)=2235.031 E(IMPR)=72.130 E(VDW )=1335.387 E(ELEC)=-21369.087 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=22.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16946.096 grad(E)=1.359 E(BOND)=542.755 E(ANGL)=218.918 | | E(DIHE)=2235.121 E(IMPR)=71.205 E(VDW )=1336.520 E(ELEC)=-21375.812 | | E(HARM)=0.000 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=22.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16946.112 grad(E)=1.436 E(BOND)=542.914 E(ANGL)=218.949 | | E(DIHE)=2235.128 E(IMPR)=71.313 E(VDW )=1336.597 E(ELEC)=-21376.215 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=22.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16949.866 grad(E)=1.144 E(BOND)=543.490 E(ANGL)=219.095 | | E(DIHE)=2235.113 E(IMPR)=70.887 E(VDW )=1337.299 E(ELEC)=-21380.858 | | E(HARM)=0.000 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=22.248 | | 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= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-16951.008 grad(E)=1.756 E(BOND)=544.706 E(ANGL)=219.650 | | E(DIHE)=2235.116 E(IMPR)=71.622 E(VDW )=1338.036 E(ELEC)=-21385.181 | | E(HARM)=0.000 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=22.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16953.553 grad(E)=2.234 E(BOND)=547.114 E(ANGL)=220.725 | | E(DIHE)=2234.953 E(IMPR)=72.347 E(VDW )=1339.900 E(ELEC)=-21393.526 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=22.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-16954.315 grad(E)=1.400 E(BOND)=546.064 E(ANGL)=220.211 | | E(DIHE)=2235.000 E(IMPR)=71.017 E(VDW )=1339.257 E(ELEC)=-21390.826 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=22.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0001 ----------------------- | Etotal =-16957.390 grad(E)=1.027 E(BOND)=545.758 E(ANGL)=219.574 | | E(DIHE)=2234.837 E(IMPR)=70.724 E(VDW )=1340.109 E(ELEC)=-21393.354 | | E(HARM)=0.000 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=22.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-16958.220 grad(E)=1.478 E(BOND)=546.029 E(ANGL)=219.322 | | E(DIHE)=2234.713 E(IMPR)=71.351 E(VDW )=1340.893 E(ELEC)=-21395.507 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=22.050 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-16960.732 grad(E)=1.769 E(BOND)=546.645 E(ANGL)=218.813 | | E(DIHE)=2234.640 E(IMPR)=71.557 E(VDW )=1342.672 E(ELEC)=-21400.059 | | E(HARM)=0.000 E(CDIH)=2.996 E(NCS )=0.000 E(NOE )=22.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-16961.098 grad(E)=1.246 E(BOND)=546.279 E(ANGL)=218.831 | | E(DIHE)=2234.655 E(IMPR)=70.834 E(VDW )=1342.181 E(ELEC)=-21398.867 | | E(HARM)=0.000 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=22.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16963.980 grad(E)=0.840 E(BOND)=546.346 E(ANGL)=218.781 | | E(DIHE)=2234.564 E(IMPR)=70.610 E(VDW )=1343.287 E(ELEC)=-21402.468 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=22.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-16964.582 grad(E)=1.124 E(BOND)=546.827 E(ANGL)=219.017 | | E(DIHE)=2234.517 E(IMPR)=71.105 E(VDW )=1344.118 E(ELEC)=-21405.022 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=21.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-16967.871 grad(E)=1.075 E(BOND)=546.928 E(ANGL)=219.098 | | E(DIHE)=2234.772 E(IMPR)=70.813 E(VDW )=1345.956 E(ELEC)=-21410.188 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=21.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-16967.955 grad(E)=1.258 E(BOND)=547.089 E(ANGL)=219.207 | | E(DIHE)=2234.825 E(IMPR)=71.024 E(VDW )=1346.317 E(ELEC)=-21411.151 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=21.956 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-16970.451 grad(E)=1.859 E(BOND)=545.916 E(ANGL)=218.841 | | E(DIHE)=2234.808 E(IMPR)=71.817 E(VDW )=1348.386 E(ELEC)=-21414.981 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=21.908 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-16970.632 grad(E)=1.454 E(BOND)=546.023 E(ANGL)=218.832 | | E(DIHE)=2234.808 E(IMPR)=71.207 E(VDW )=1347.941 E(ELEC)=-21414.194 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=21.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16973.444 grad(E)=0.986 E(BOND)=544.487 E(ANGL)=218.211 | | E(DIHE)=2234.569 E(IMPR)=70.920 E(VDW )=1349.474 E(ELEC)=-21415.912 | | E(HARM)=0.000 E(CDIH)=2.922 E(NCS )=0.000 E(NOE )=21.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-16973.451 grad(E)=1.036 E(BOND)=544.440 E(ANGL)=218.199 | | E(DIHE)=2234.558 E(IMPR)=70.984 E(VDW )=1349.559 E(ELEC)=-21416.003 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=21.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-16975.407 grad(E)=0.839 E(BOND)=543.223 E(ANGL)=217.881 | | E(DIHE)=2234.479 E(IMPR)=70.718 E(VDW )=1350.364 E(ELEC)=-21416.850 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=21.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-16975.711 grad(E)=1.179 E(BOND)=542.742 E(ANGL)=217.837 | | E(DIHE)=2234.438 E(IMPR)=70.989 E(VDW )=1350.851 E(ELEC)=-21417.339 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=21.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16976.971 grad(E)=1.533 E(BOND)=542.756 E(ANGL)=218.195 | | E(DIHE)=2234.330 E(IMPR)=71.327 E(VDW )=1352.364 E(ELEC)=-21420.687 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=21.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-16977.278 grad(E)=1.006 E(BOND)=542.635 E(ANGL)=217.998 | | E(DIHE)=2234.360 E(IMPR)=70.757 E(VDW )=1351.887 E(ELEC)=-21419.661 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=21.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16979.004 grad(E)=0.730 E(BOND)=543.114 E(ANGL)=217.750 | | E(DIHE)=2234.351 E(IMPR)=70.637 E(VDW )=1352.671 E(ELEC)=-21422.313 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=21.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-16979.513 grad(E)=1.058 E(BOND)=543.852 E(ANGL)=217.719 | | E(DIHE)=2234.351 E(IMPR)=71.046 E(VDW )=1353.415 E(ELEC)=-21424.732 | | E(HARM)=0.000 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=22.026 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-16981.403 grad(E)=1.290 E(BOND)=545.292 E(ANGL)=217.522 | | E(DIHE)=2234.333 E(IMPR)=71.033 E(VDW )=1355.173 E(ELEC)=-21429.760 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=22.137 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-16981.449 grad(E)=1.111 E(BOND)=545.041 E(ANGL)=217.511 | | E(DIHE)=2234.333 E(IMPR)=70.845 E(VDW )=1354.931 E(ELEC)=-21429.089 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=22.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16983.697 grad(E)=0.846 E(BOND)=545.313 E(ANGL)=216.801 | | E(DIHE)=2234.177 E(IMPR)=70.681 E(VDW )=1356.527 E(ELEC)=-21432.325 | | E(HARM)=0.000 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=22.240 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-16983.757 grad(E)=0.987 E(BOND)=545.458 E(ANGL)=216.730 | | E(DIHE)=2234.150 E(IMPR)=70.845 E(VDW )=1356.845 E(ELEC)=-21432.945 | | E(HARM)=0.000 E(CDIH)=2.897 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-16985.577 grad(E)=0.972 E(BOND)=545.495 E(ANGL)=216.183 | | E(DIHE)=2234.263 E(IMPR)=70.484 E(VDW )=1358.410 E(ELEC)=-21435.657 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=22.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-16985.577 grad(E)=0.979 E(BOND)=545.499 E(ANGL)=216.181 | | E(DIHE)=2234.264 E(IMPR)=70.489 E(VDW )=1358.422 E(ELEC)=-21435.678 | | E(HARM)=0.000 E(CDIH)=2.836 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-16986.860 grad(E)=1.285 E(BOND)=546.281 E(ANGL)=215.990 | | E(DIHE)=2234.391 E(IMPR)=70.570 E(VDW )=1360.109 E(ELEC)=-21439.536 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=22.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-16986.968 grad(E)=0.986 E(BOND)=546.041 E(ANGL)=215.982 | | E(DIHE)=2234.361 E(IMPR)=70.300 E(VDW )=1359.733 E(ELEC)=-21438.698 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=22.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16988.663 grad(E)=0.708 E(BOND)=546.687 E(ANGL)=215.936 | | E(DIHE)=2234.174 E(IMPR)=70.153 E(VDW )=1361.095 E(ELEC)=-21442.170 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=22.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-16988.749 grad(E)=0.864 E(BOND)=546.964 E(ANGL)=215.990 | | E(DIHE)=2234.125 E(IMPR)=70.319 E(VDW )=1361.488 E(ELEC)=-21443.144 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=22.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-16990.440 grad(E)=0.763 E(BOND)=546.914 E(ANGL)=216.043 | | E(DIHE)=2233.952 E(IMPR)=70.140 E(VDW )=1362.843 E(ELEC)=-21445.994 | | E(HARM)=0.000 E(CDIH)=2.845 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-16990.556 grad(E)=0.976 E(BOND)=547.030 E(ANGL)=216.151 | | E(DIHE)=2233.896 E(IMPR)=70.290 E(VDW )=1363.316 E(ELEC)=-21446.955 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=22.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-16990.882 grad(E)=1.823 E(BOND)=546.520 E(ANGL)=216.231 | | E(DIHE)=2233.881 E(IMPR)=71.250 E(VDW )=1365.211 E(ELEC)=-21449.792 | | E(HARM)=0.000 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=22.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-16991.549 grad(E)=0.904 E(BOND)=546.649 E(ANGL)=216.124 | | E(DIHE)=2233.885 E(IMPR)=70.199 E(VDW )=1364.342 E(ELEC)=-21448.517 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=22.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-16992.857 grad(E)=0.611 E(BOND)=545.882 E(ANGL)=215.896 | | E(DIHE)=2233.874 E(IMPR)=70.071 E(VDW )=1365.218 E(ELEC)=-21449.547 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=22.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-16993.367 grad(E)=0.804 E(BOND)=545.322 E(ANGL)=215.846 | | E(DIHE)=2233.868 E(IMPR)=70.324 E(VDW )=1366.239 E(ELEC)=-21450.705 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=22.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-16994.689 grad(E)=0.992 E(BOND)=545.175 E(ANGL)=215.957 | | E(DIHE)=2233.665 E(IMPR)=70.671 E(VDW )=1367.977 E(ELEC)=-21453.855 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=22.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-16994.697 grad(E)=0.917 E(BOND)=545.161 E(ANGL)=215.934 | | E(DIHE)=2233.679 E(IMPR)=70.584 E(VDW )=1367.846 E(ELEC)=-21453.624 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=22.875 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16995.978 grad(E)=0.779 E(BOND)=545.706 E(ANGL)=216.462 | | E(DIHE)=2233.627 E(IMPR)=70.490 E(VDW )=1369.600 E(ELEC)=-21457.534 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=22.803 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-16995.979 grad(E)=0.750 E(BOND)=545.675 E(ANGL)=216.435 | | E(DIHE)=2233.629 E(IMPR)=70.466 E(VDW )=1369.536 E(ELEC)=-21457.392 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=22.805 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16997.100 grad(E)=0.621 E(BOND)=545.751 E(ANGL)=216.622 | | E(DIHE)=2233.559 E(IMPR)=70.305 E(VDW )=1370.712 E(ELEC)=-21459.620 | | E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=22.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-16997.212 grad(E)=0.827 E(BOND)=545.884 E(ANGL)=216.763 | | E(DIHE)=2233.533 E(IMPR)=70.430 E(VDW )=1371.229 E(ELEC)=-21460.580 | | E(HARM)=0.000 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=22.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-16998.113 grad(E)=1.067 E(BOND)=546.119 E(ANGL)=216.687 | | E(DIHE)=2233.583 E(IMPR)=70.434 E(VDW )=1372.885 E(ELEC)=-21463.211 | | E(HARM)=0.000 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=22.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-16998.183 grad(E)=0.825 E(BOND)=546.023 E(ANGL)=216.674 | | E(DIHE)=2233.571 E(IMPR)=70.258 E(VDW )=1372.530 E(ELEC)=-21462.655 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=22.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16999.412 grad(E)=0.607 E(BOND)=546.204 E(ANGL)=216.334 | | E(DIHE)=2233.533 E(IMPR)=70.083 E(VDW )=1373.849 E(ELEC)=-21464.755 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=22.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-16999.510 grad(E)=0.774 E(BOND)=546.356 E(ANGL)=216.267 | | E(DIHE)=2233.523 E(IMPR)=70.213 E(VDW )=1374.352 E(ELEC)=-21465.538 | | E(HARM)=0.000 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=22.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17000.886 grad(E)=0.615 E(BOND)=547.145 E(ANGL)=216.074 | | E(DIHE)=2233.533 E(IMPR)=70.125 E(VDW )=1376.137 E(ELEC)=-21469.151 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=22.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17000.933 grad(E)=0.730 E(BOND)=547.394 E(ANGL)=216.078 | | E(DIHE)=2233.540 E(IMPR)=70.224 E(VDW )=1376.538 E(ELEC)=-21469.946 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=22.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-17001.725 grad(E)=1.289 E(BOND)=548.266 E(ANGL)=216.627 | | E(DIHE)=2233.544 E(IMPR)=70.773 E(VDW )=1378.640 E(ELEC)=-21474.683 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=22.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-17001.856 grad(E)=0.915 E(BOND)=547.962 E(ANGL)=216.432 | | E(DIHE)=2233.541 E(IMPR)=70.399 E(VDW )=1378.057 E(ELEC)=-21473.389 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=22.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17002.843 grad(E)=0.628 E(BOND)=548.522 E(ANGL)=216.942 | | E(DIHE)=2233.442 E(IMPR)=70.407 E(VDW )=1379.639 E(ELEC)=-21476.834 | | E(HARM)=0.000 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=22.230 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17002.847 grad(E)=0.670 E(BOND)=548.580 E(ANGL)=216.989 | | E(DIHE)=2233.436 E(IMPR)=70.447 E(VDW )=1379.758 E(ELEC)=-21477.088 | | E(HARM)=0.000 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=22.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17003.699 grad(E)=0.503 E(BOND)=548.352 E(ANGL)=216.693 | | E(DIHE)=2233.346 E(IMPR)=70.499 E(VDW )=1380.670 E(ELEC)=-21478.267 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=22.211 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-17004.163 grad(E)=0.752 E(BOND)=548.281 E(ANGL)=216.445 | | E(DIHE)=2233.220 E(IMPR)=70.861 E(VDW )=1382.029 E(ELEC)=-21479.986 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=22.189 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-17004.899 grad(E)=1.248 E(BOND)=547.671 E(ANGL)=216.254 | | E(DIHE)=2233.157 E(IMPR)=71.172 E(VDW )=1384.510 E(ELEC)=-21482.594 | | E(HARM)=0.000 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=22.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-17005.076 grad(E)=0.837 E(BOND)=547.795 E(ANGL)=216.268 | | E(DIHE)=2233.174 E(IMPR)=70.797 E(VDW )=1383.743 E(ELEC)=-21481.799 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=22.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17006.168 grad(E)=0.625 E(BOND)=547.438 E(ANGL)=216.548 | | E(DIHE)=2233.048 E(IMPR)=70.636 E(VDW )=1385.608 E(ELEC)=-21484.322 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=22.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17006.211 grad(E)=0.748 E(BOND)=547.410 E(ANGL)=216.656 | | E(DIHE)=2233.020 E(IMPR)=70.709 E(VDW )=1386.067 E(ELEC)=-21484.934 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=22.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17007.069 grad(E)=0.842 E(BOND)=547.414 E(ANGL)=217.225 | | E(DIHE)=2232.827 E(IMPR)=70.890 E(VDW )=1387.923 E(ELEC)=-21488.168 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=22.068 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17007.072 grad(E)=0.790 E(BOND)=547.405 E(ANGL)=217.184 | | E(DIHE)=2232.838 E(IMPR)=70.842 E(VDW )=1387.811 E(ELEC)=-21487.976 | | E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=22.068 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17007.997 grad(E)=0.627 E(BOND)=547.601 E(ANGL)=217.573 | | E(DIHE)=2232.772 E(IMPR)=70.743 E(VDW )=1389.563 E(ELEC)=-21491.084 | | E(HARM)=0.000 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=22.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17008.002 grad(E)=0.673 E(BOND)=547.633 E(ANGL)=217.616 | | E(DIHE)=2232.767 E(IMPR)=70.774 E(VDW )=1389.706 E(ELEC)=-21491.334 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=22.104 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17008.808 grad(E)=0.601 E(BOND)=547.510 E(ANGL)=217.277 | | E(DIHE)=2232.835 E(IMPR)=70.688 E(VDW )=1391.052 E(ELEC)=-21493.094 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=22.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17008.837 grad(E)=0.720 E(BOND)=547.514 E(ANGL)=217.224 | | E(DIHE)=2232.852 E(IMPR)=70.761 E(VDW )=1391.360 E(ELEC)=-21493.491 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=22.165 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17009.524 grad(E)=0.844 E(BOND)=547.345 E(ANGL)=216.750 | | E(DIHE)=2232.842 E(IMPR)=70.877 E(VDW )=1393.109 E(ELEC)=-21495.496 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=22.220 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17009.546 grad(E)=0.711 E(BOND)=547.349 E(ANGL)=216.806 | | E(DIHE)=2232.843 E(IMPR)=70.774 E(VDW )=1392.845 E(ELEC)=-21495.196 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=22.211 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17010.501 grad(E)=0.476 E(BOND)=547.385 E(ANGL)=216.622 | | E(DIHE)=2232.794 E(IMPR)=70.523 E(VDW )=1394.305 E(ELEC)=-21497.222 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=22.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17010.655 grad(E)=0.626 E(BOND)=547.531 E(ANGL)=216.592 | | E(DIHE)=2232.769 E(IMPR)=70.561 E(VDW )=1395.183 E(ELEC)=-21498.421 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=22.282 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17011.747 grad(E)=0.522 E(BOND)=548.438 E(ANGL)=217.026 | | E(DIHE)=2232.755 E(IMPR)=70.546 E(VDW )=1396.880 E(ELEC)=-21502.590 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=22.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17011.843 grad(E)=0.679 E(BOND)=548.910 E(ANGL)=217.274 | | E(DIHE)=2232.752 E(IMPR)=70.667 E(VDW )=1397.562 E(ELEC)=-21504.236 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=22.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0004 ----------------------- | Etotal =-17012.549 grad(E)=1.120 E(BOND)=549.800 E(ANGL)=217.062 | | E(DIHE)=2232.629 E(IMPR)=71.355 E(VDW )=1399.883 E(ELEC)=-21508.708 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=22.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-17012.688 grad(E)=0.773 E(BOND)=549.483 E(ANGL)=217.079 | | E(DIHE)=2232.663 E(IMPR)=70.932 E(VDW )=1399.206 E(ELEC)=-21507.419 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=22.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17013.533 grad(E)=0.702 E(BOND)=549.635 E(ANGL)=216.532 | | E(DIHE)=2232.692 E(IMPR)=71.039 E(VDW )=1400.919 E(ELEC)=-21509.869 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=22.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17013.533 grad(E)=0.702 E(BOND)=549.635 E(ANGL)=216.532 | | E(DIHE)=2232.692 E(IMPR)=71.039 E(VDW )=1400.920 E(ELEC)=-21509.870 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=22.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17014.300 grad(E)=0.632 E(BOND)=549.405 E(ANGL)=216.171 | | E(DIHE)=2232.646 E(IMPR)=71.064 E(VDW )=1402.288 E(ELEC)=-21511.487 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=22.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17014.306 grad(E)=0.691 E(BOND)=549.397 E(ANGL)=216.144 | | E(DIHE)=2232.642 E(IMPR)=71.110 E(VDW )=1402.426 E(ELEC)=-21511.647 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=22.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17015.032 grad(E)=0.738 E(BOND)=549.227 E(ANGL)=216.193 | | E(DIHE)=2232.625 E(IMPR)=71.132 E(VDW )=1403.740 E(ELEC)=-21513.654 | | E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=22.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17015.034 grad(E)=0.706 E(BOND)=549.227 E(ANGL)=216.187 | | E(DIHE)=2232.625 E(IMPR)=71.111 E(VDW )=1403.684 E(ELEC)=-21513.569 | | E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=22.853 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17015.855 grad(E)=0.594 E(BOND)=549.473 E(ANGL)=216.706 | | E(DIHE)=2232.760 E(IMPR)=70.789 E(VDW )=1404.906 E(ELEC)=-21516.265 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=22.916 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17015.869 grad(E)=0.671 E(BOND)=549.534 E(ANGL)=216.801 | | E(DIHE)=2232.780 E(IMPR)=70.801 E(VDW )=1405.090 E(ELEC)=-21516.664 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=22.925 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17016.544 grad(E)=0.787 E(BOND)=549.679 E(ANGL)=217.048 | | E(DIHE)=2232.772 E(IMPR)=70.922 E(VDW )=1406.283 E(ELEC)=-21519.139 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=22.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17016.554 grad(E)=0.699 E(BOND)=549.648 E(ANGL)=217.011 | | E(DIHE)=2232.772 E(IMPR)=70.854 E(VDW )=1406.151 E(ELEC)=-21518.870 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=22.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17017.367 grad(E)=0.484 E(BOND)=549.433 E(ANGL)=216.783 | | E(DIHE)=2232.723 E(IMPR)=70.808 E(VDW )=1407.228 E(ELEC)=-21520.294 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17017.395 grad(E)=0.570 E(BOND)=549.428 E(ANGL)=216.758 | | E(DIHE)=2232.712 E(IMPR)=70.876 E(VDW )=1407.475 E(ELEC)=-21520.614 | | E(HARM)=0.000 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=23.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17018.103 grad(E)=0.491 E(BOND)=548.886 E(ANGL)=216.498 | | E(DIHE)=2232.745 E(IMPR)=70.806 E(VDW )=1408.321 E(ELEC)=-21521.294 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=23.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-17018.172 grad(E)=0.648 E(BOND)=548.725 E(ANGL)=216.434 | | E(DIHE)=2232.761 E(IMPR)=70.877 E(VDW )=1408.684 E(ELEC)=-21521.579 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=23.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17018.512 grad(E)=1.050 E(BOND)=548.597 E(ANGL)=216.187 | | E(DIHE)=2232.834 E(IMPR)=71.163 E(VDW )=1409.885 E(ELEC)=-21523.089 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=23.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-17018.669 grad(E)=0.630 E(BOND)=548.600 E(ANGL)=216.249 | | E(DIHE)=2232.807 E(IMPR)=70.858 E(VDW )=1409.450 E(ELEC)=-21522.548 | | E(HARM)=0.000 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=23.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17019.327 grad(E)=0.443 E(BOND)=548.942 E(ANGL)=216.204 | | E(DIHE)=2232.765 E(IMPR)=70.796 E(VDW )=1410.237 E(ELEC)=-21524.182 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=22.988 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17019.509 grad(E)=0.600 E(BOND)=549.360 E(ANGL)=216.247 | | E(DIHE)=2232.733 E(IMPR)=70.904 E(VDW )=1410.931 E(ELEC)=-21525.601 | | E(HARM)=0.000 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=22.965 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17020.103 grad(E)=0.898 E(BOND)=549.894 E(ANGL)=216.254 | | E(DIHE)=2232.598 E(IMPR)=71.041 E(VDW )=1412.405 E(ELEC)=-21528.206 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=22.916 | | 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= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-17020.140 grad(E)=0.714 E(BOND)=549.763 E(ANGL)=216.234 | | E(DIHE)=2232.623 E(IMPR)=70.912 E(VDW )=1412.114 E(ELEC)=-21527.698 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=22.925 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17020.870 grad(E)=0.526 E(BOND)=549.973 E(ANGL)=216.149 | | E(DIHE)=2232.584 E(IMPR)=70.717 E(VDW )=1413.320 E(ELEC)=-21529.482 | | E(HARM)=0.000 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=22.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17020.889 grad(E)=0.607 E(BOND)=550.040 E(ANGL)=216.151 | | E(DIHE)=2232.577 E(IMPR)=70.746 E(VDW )=1413.547 E(ELEC)=-21529.812 | | E(HARM)=0.000 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=22.871 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17021.583 grad(E)=0.469 E(BOND)=550.029 E(ANGL)=215.948 | | E(DIHE)=2232.566 E(IMPR)=70.646 E(VDW )=1414.472 E(ELEC)=-21531.018 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=22.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17021.648 grad(E)=0.609 E(BOND)=550.079 E(ANGL)=215.902 | | E(DIHE)=2232.565 E(IMPR)=70.721 E(VDW )=1414.860 E(ELEC)=-21531.516 | | E(HARM)=0.000 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=22.796 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17022.253 grad(E)=0.745 E(BOND)=550.339 E(ANGL)=215.630 | | E(DIHE)=2232.505 E(IMPR)=70.882 E(VDW )=1416.108 E(ELEC)=-21533.392 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=22.717 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17022.279 grad(E)=0.612 E(BOND)=550.267 E(ANGL)=215.659 | | E(DIHE)=2232.514 E(IMPR)=70.778 E(VDW )=1415.896 E(ELEC)=-21533.078 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=22.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17022.919 grad(E)=0.489 E(BOND)=550.764 E(ANGL)=215.813 | | E(DIHE)=2232.499 E(IMPR)=70.680 E(VDW )=1416.955 E(ELEC)=-21535.290 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=22.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17022.919 grad(E)=0.504 E(BOND)=550.785 E(ANGL)=215.821 | | E(DIHE)=2232.499 E(IMPR)=70.688 E(VDW )=1416.990 E(ELEC)=-21535.363 | | E(HARM)=0.000 E(CDIH)=2.996 E(NCS )=0.000 E(NOE )=22.664 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17023.525 grad(E)=0.393 E(BOND)=550.792 E(ANGL)=216.008 | | E(DIHE)=2232.515 E(IMPR)=70.539 E(VDW )=1417.676 E(ELEC)=-21536.688 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=22.647 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17023.623 grad(E)=0.546 E(BOND)=550.886 E(ANGL)=216.174 | | E(DIHE)=2232.528 E(IMPR)=70.550 E(VDW )=1418.088 E(ELEC)=-21537.471 | | E(HARM)=0.000 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=22.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17023.903 grad(E)=1.066 E(BOND)=550.452 E(ANGL)=216.137 | | E(DIHE)=2232.497 E(IMPR)=70.911 E(VDW )=1419.096 E(ELEC)=-21538.573 | | E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=22.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-17024.062 grad(E)=0.637 E(BOND)=550.574 E(ANGL)=216.123 | | E(DIHE)=2232.507 E(IMPR)=70.588 E(VDW )=1418.713 E(ELEC)=-21538.161 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=22.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17024.644 grad(E)=0.404 E(BOND)=550.080 E(ANGL)=215.966 | | E(DIHE)=2232.474 E(IMPR)=70.430 E(VDW )=1419.291 E(ELEC)=-21538.486 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=22.673 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17024.712 grad(E)=0.513 E(BOND)=549.901 E(ANGL)=215.930 | | E(DIHE)=2232.460 E(IMPR)=70.456 E(VDW )=1419.573 E(ELEC)=-21538.640 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=22.687 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17025.264 grad(E)=0.463 E(BOND)=549.613 E(ANGL)=215.860 | | E(DIHE)=2232.392 E(IMPR)=70.323 E(VDW )=1420.133 E(ELEC)=-21539.271 | | E(HARM)=0.000 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=22.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17025.332 grad(E)=0.639 E(BOND)=549.525 E(ANGL)=215.859 | | E(DIHE)=2232.360 E(IMPR)=70.362 E(VDW )=1420.415 E(ELEC)=-21539.581 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=22.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17025.758 grad(E)=0.743 E(BOND)=549.520 E(ANGL)=215.873 | | E(DIHE)=2232.309 E(IMPR)=70.414 E(VDW )=1421.229 E(ELEC)=-21540.942 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=22.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17025.804 grad(E)=0.546 E(BOND)=549.494 E(ANGL)=215.853 | | E(DIHE)=2232.320 E(IMPR)=70.303 E(VDW )=1421.034 E(ELEC)=-21540.620 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=22.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17026.299 grad(E)=0.380 E(BOND)=549.607 E(ANGL)=215.922 | | E(DIHE)=2232.343 E(IMPR)=70.298 E(VDW )=1421.467 E(ELEC)=-21541.745 | | E(HARM)=0.000 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=22.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17026.444 grad(E)=0.518 E(BOND)=549.800 E(ANGL)=216.040 | | E(DIHE)=2232.366 E(IMPR)=70.433 E(VDW )=1421.865 E(ELEC)=-21542.759 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=22.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17027.020 grad(E)=0.560 E(BOND)=549.906 E(ANGL)=215.817 | | E(DIHE)=2232.505 E(IMPR)=70.551 E(VDW )=1422.472 E(ELEC)=-21544.156 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=22.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17027.020 grad(E)=0.555 E(BOND)=549.904 E(ANGL)=215.819 | | E(DIHE)=2232.503 E(IMPR)=70.547 E(VDW )=1422.466 E(ELEC)=-21544.143 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=22.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17027.493 grad(E)=0.656 E(BOND)=549.882 E(ANGL)=215.378 | | E(DIHE)=2232.603 E(IMPR)=70.467 E(VDW )=1423.062 E(ELEC)=-21544.909 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=23.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17027.509 grad(E)=0.549 E(BOND)=549.867 E(ANGL)=215.434 | | E(DIHE)=2232.587 E(IMPR)=70.425 E(VDW )=1422.969 E(ELEC)=-21544.792 | | E(HARM)=0.000 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=23.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17028.011 grad(E)=0.520 E(BOND)=549.911 E(ANGL)=215.173 | | E(DIHE)=2232.604 E(IMPR)=70.278 E(VDW )=1423.478 E(ELEC)=-21545.550 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=23.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17028.012 grad(E)=0.549 E(BOND)=549.919 E(ANGL)=215.162 | | E(DIHE)=2232.605 E(IMPR)=70.286 E(VDW )=1423.509 E(ELEC)=-21545.594 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=23.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17028.376 grad(E)=0.712 E(BOND)=550.210 E(ANGL)=215.253 | | E(DIHE)=2232.593 E(IMPR)=70.383 E(VDW )=1423.993 E(ELEC)=-21546.921 | | E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=23.194 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-17028.407 grad(E)=0.545 E(BOND)=550.127 E(ANGL)=215.221 | | E(DIHE)=2232.595 E(IMPR)=70.288 E(VDW )=1423.886 E(ELEC)=-21546.633 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=23.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17028.876 grad(E)=0.375 E(BOND)=550.490 E(ANGL)=215.507 | | E(DIHE)=2232.578 E(IMPR)=70.227 E(VDW )=1424.183 E(ELEC)=-21547.953 | | E(HARM)=0.000 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=23.211 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17028.899 grad(E)=0.452 E(BOND)=550.621 E(ANGL)=215.605 | | E(DIHE)=2232.574 E(IMPR)=70.266 E(VDW )=1424.269 E(ELEC)=-21548.324 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=23.220 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17029.357 grad(E)=0.384 E(BOND)=550.713 E(ANGL)=215.636 | | E(DIHE)=2232.518 E(IMPR)=70.254 E(VDW )=1424.477 E(ELEC)=-21549.093 | | E(HARM)=0.000 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=23.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-17029.422 grad(E)=0.536 E(BOND)=550.819 E(ANGL)=215.691 | | E(DIHE)=2232.488 E(IMPR)=70.330 E(VDW )=1424.595 E(ELEC)=-21549.513 | | E(HARM)=0.000 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=23.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-17029.719 grad(E)=0.772 E(BOND)=550.623 E(ANGL)=215.606 | | E(DIHE)=2232.294 E(IMPR)=70.581 E(VDW )=1424.925 E(ELEC)=-21549.979 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=23.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-17029.787 grad(E)=0.515 E(BOND)=550.657 E(ANGL)=215.616 | | E(DIHE)=2232.352 E(IMPR)=70.393 E(VDW )=1424.823 E(ELEC)=-21549.839 | | E(HARM)=0.000 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=23.219 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17030.250 grad(E)=0.348 E(BOND)=550.296 E(ANGL)=215.458 | | E(DIHE)=2232.295 E(IMPR)=70.328 E(VDW )=1425.089 E(ELEC)=-21549.904 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=23.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17030.330 grad(E)=0.457 E(BOND)=550.137 E(ANGL)=215.399 | | E(DIHE)=2232.262 E(IMPR)=70.378 E(VDW )=1425.258 E(ELEC)=-21549.942 | | E(HARM)=0.000 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=23.206 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17030.809 grad(E)=0.431 E(BOND)=550.099 E(ANGL)=215.529 | | E(DIHE)=2232.284 E(IMPR)=70.310 E(VDW )=1425.550 E(ELEC)=-21550.696 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=23.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17030.817 grad(E)=0.489 E(BOND)=550.110 E(ANGL)=215.559 | | E(DIHE)=2232.288 E(IMPR)=70.332 E(VDW )=1425.595 E(ELEC)=-21550.807 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=23.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17031.230 grad(E)=0.615 E(BOND)=550.349 E(ANGL)=215.673 | | E(DIHE)=2232.251 E(IMPR)=70.428 E(VDW )=1425.944 E(ELEC)=-21551.966 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=23.178 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17031.240 grad(E)=0.530 E(BOND)=550.303 E(ANGL)=215.649 | | E(DIHE)=2232.256 E(IMPR)=70.375 E(VDW )=1425.897 E(ELEC)=-21551.812 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=23.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17031.689 grad(E)=0.452 E(BOND)=550.443 E(ANGL)=215.557 | | E(DIHE)=2232.249 E(IMPR)=70.284 E(VDW )=1426.225 E(ELEC)=-21552.550 | | E(HARM)=0.000 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=23.158 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17031.691 grad(E)=0.481 E(BOND)=550.459 E(ANGL)=215.556 | | E(DIHE)=2232.249 E(IMPR)=70.295 E(VDW )=1426.249 E(ELEC)=-21552.601 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=23.157 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17032.032 grad(E)=0.563 E(BOND)=550.336 E(ANGL)=215.273 | | E(DIHE)=2232.252 E(IMPR)=70.321 E(VDW )=1426.562 E(ELEC)=-21552.858 | | E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=23.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17032.034 grad(E)=0.525 E(BOND)=550.339 E(ANGL)=215.289 | | E(DIHE)=2232.252 E(IMPR)=70.303 E(VDW )=1426.540 E(ELEC)=-21552.841 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=23.132 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17032.426 grad(E)=0.378 E(BOND)=550.181 E(ANGL)=214.965 | | E(DIHE)=2232.269 E(IMPR)=70.323 E(VDW )=1426.780 E(ELEC)=-21553.016 | | E(HARM)=0.000 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=23.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17032.434 grad(E)=0.432 E(BOND)=550.169 E(ANGL)=214.919 | | E(DIHE)=2232.272 E(IMPR)=70.359 E(VDW )=1426.821 E(ELEC)=-21553.045 | | E(HARM)=0.000 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=23.109 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17032.812 grad(E)=0.326 E(BOND)=550.350 E(ANGL)=214.947 | | E(DIHE)=2232.299 E(IMPR)=70.325 E(VDW )=1426.975 E(ELEC)=-21553.776 | | E(HARM)=0.000 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=23.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-17032.916 grad(E)=0.464 E(BOND)=550.585 E(ANGL)=215.022 | | E(DIHE)=2232.324 E(IMPR)=70.377 E(VDW )=1427.113 E(ELEC)=-21554.410 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=23.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17033.077 grad(E)=0.873 E(BOND)=551.137 E(ANGL)=215.346 | | E(DIHE)=2232.328 E(IMPR)=70.509 E(VDW )=1427.533 E(ELEC)=-21556.001 | | E(HARM)=0.000 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=23.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-17033.206 grad(E)=0.492 E(BOND)=550.888 E(ANGL)=215.197 | | E(DIHE)=2232.326 E(IMPR)=70.316 E(VDW )=1427.363 E(ELEC)=-21555.366 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=23.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17033.599 grad(E)=0.322 E(BOND)=551.120 E(ANGL)=215.315 | | E(DIHE)=2232.259 E(IMPR)=70.241 E(VDW )=1427.675 E(ELEC)=-21556.261 | | E(HARM)=0.000 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=23.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17033.657 grad(E)=0.409 E(BOND)=551.306 E(ANGL)=215.415 | | E(DIHE)=2232.224 E(IMPR)=70.263 E(VDW )=1427.854 E(ELEC)=-21556.763 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=23.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17034.039 grad(E)=0.414 E(BOND)=551.096 E(ANGL)=215.243 | | E(DIHE)=2232.222 E(IMPR)=70.215 E(VDW )=1428.144 E(ELEC)=-21556.989 | | E(HARM)=0.000 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=23.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17034.058 grad(E)=0.513 E(BOND)=551.062 E(ANGL)=215.210 | | E(DIHE)=2232.223 E(IMPR)=70.247 E(VDW )=1428.225 E(ELEC)=-21557.051 | | E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=23.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17034.328 grad(E)=0.621 E(BOND)=550.887 E(ANGL)=214.962 | | E(DIHE)=2232.266 E(IMPR)=70.308 E(VDW )=1428.540 E(ELEC)=-21557.327 | | E(HARM)=0.000 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=23.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-17034.360 grad(E)=0.453 E(BOND)=550.911 E(ANGL)=215.012 | | E(DIHE)=2232.255 E(IMPR)=70.227 E(VDW )=1428.461 E(ELEC)=-21557.259 | | E(HARM)=0.000 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=23.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17034.678 grad(E)=0.345 E(BOND)=550.906 E(ANGL)=214.931 | | E(DIHE)=2232.268 E(IMPR)=70.232 E(VDW )=1428.600 E(ELEC)=-21557.662 | | E(HARM)=0.000 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=23.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17034.728 grad(E)=0.470 E(BOND)=550.935 E(ANGL)=214.905 | | E(DIHE)=2232.277 E(IMPR)=70.311 E(VDW )=1428.684 E(ELEC)=-21557.895 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=23.097 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17035.070 grad(E)=0.494 E(BOND)=551.029 E(ANGL)=215.017 | | E(DIHE)=2232.278 E(IMPR)=70.236 E(VDW )=1428.910 E(ELEC)=-21558.600 | | E(HARM)=0.000 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=23.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17035.072 grad(E)=0.462 E(BOND)=551.018 E(ANGL)=215.007 | | E(DIHE)=2232.277 E(IMPR)=70.226 E(VDW )=1428.895 E(ELEC)=-21558.555 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=23.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17035.442 grad(E)=0.371 E(BOND)=550.980 E(ANGL)=215.207 | | E(DIHE)=2232.290 E(IMPR)=70.093 E(VDW )=1429.053 E(ELEC)=-21559.087 | | E(HARM)=0.000 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=23.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17035.450 grad(E)=0.422 E(BOND)=550.986 E(ANGL)=215.248 | | E(DIHE)=2232.293 E(IMPR)=70.100 E(VDW )=1429.080 E(ELEC)=-21559.174 | | E(HARM)=0.000 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=23.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17035.782 grad(E)=0.450 E(BOND)=550.638 E(ANGL)=215.287 | | E(DIHE)=2232.324 E(IMPR)=70.048 E(VDW )=1429.152 E(ELEC)=-21559.206 | | E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=23.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17035.783 grad(E)=0.472 E(BOND)=550.624 E(ANGL)=215.291 | | E(DIHE)=2232.326 E(IMPR)=70.054 E(VDW )=1429.156 E(ELEC)=-21559.208 | | E(HARM)=0.000 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=23.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17036.101 grad(E)=0.447 E(BOND)=550.183 E(ANGL)=215.135 | | E(DIHE)=2232.268 E(IMPR)=70.208 E(VDW )=1429.212 E(ELEC)=-21559.082 | | E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=23.051 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17036.101 grad(E)=0.427 E(BOND)=550.200 E(ANGL)=215.140 | | E(DIHE)=2232.270 E(IMPR)=70.192 E(VDW )=1429.209 E(ELEC)=-21559.088 | | E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=23.051 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.414 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.204 E(NOE)= 2.090 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 1 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 1 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 47 ========== set-i-atoms 39 THR HB set-j-atoms 40 VAL HN R= 3.473 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.113 E(NOE)= 0.633 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 3.975 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.185 E(NOE)= 1.718 ========== spectrum 1 restraint 78 ========== set-i-atoms 56 LYS HN set-j-atoms 56 LYS HB1 R= 3.546 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.126 E(NOE)= 0.789 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 3.987 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.157 E(NOE)= 1.235 ========== spectrum 1 restraint 94 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.607 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.187 E(NOE)= 1.750 ========== spectrum 1 restraint 104 ========== set-i-atoms 77 GLU HB2 set-j-atoms 78 ASP HN R= 3.604 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.184 E(NOE)= 1.684 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.414 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.204 E(NOE)= 2.090 ========== spectrum 1 restraint 352 ========== set-i-atoms 38 ILE HD11 38 ILE HD12 38 ILE HD13 set-j-atoms 55 LYS HG1 55 LYS HG2 R= 5.403 NOE= 0.00 (- 0.00/+ 5.30) Delta= -0.103 E(NOE)= 0.526 ========== spectrum 1 restraint 388 ========== set-i-atoms 43 LEU HD11 43 LEU HD12 43 LEU HD13 set-j-atoms 50 TRP HN R= 5.828 NOE= 0.00 (- 0.00/+ 5.72) Delta= -0.108 E(NOE)= 0.580 ========== spectrum 1 restraint 552 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.462 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.112 E(NOE)= 0.625 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.394 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.164 E(NOE)= 1.344 ========== spectrum 1 restraint 687 ========== set-i-atoms 81 TYR HN set-j-atoms 96 ILE HA R= 4.611 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.101 E(NOE)= 0.505 ========== spectrum 1 restraint 732 ========== set-i-atoms 21 SER HA set-j-atoms 65 VAL HN R= 5.431 NOE= 0.00 (- 0.00/+ 5.25) Delta= -0.181 E(NOE)= 1.643 ========== spectrum 1 restraint 872 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.355 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.125 E(NOE)= 0.780 ========== spectrum 1 restraint 978 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HB1 23 GLU HB2 R= 6.321 NOE= 0.00 (- 0.00/+ 6.22) Delta= -0.101 E(NOE)= 0.506 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 15 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 15 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 15.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.186602E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.577 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.577387 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 22 CB | 22 CG ) 1.581 1.530 0.051 0.655 250.000 ( 36 N | 36 CA ) 1.405 1.458 -0.053 0.707 250.000 ( 42 C | 43 N ) 1.277 1.329 -0.052 0.668 250.000 ( 56 C | 57 N ) 1.262 1.329 -0.067 1.114 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186247E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 22 N | 22 CA | 22 C ) 104.855 111.140 -6.285 3.008 250.000 ( 36 HN | 36 N | 36 CA ) 113.747 119.237 -5.490 0.459 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.795 120.002 -5.207 0.413 50.000 ( 48 HH21| 48 NH2 | 48 HH22) 114.922 120.002 -5.080 0.393 50.000 ( 53 CD | 53 NE | 53 HE ) 112.465 118.099 -5.634 0.483 50.000 ( 53 HH11| 53 NH1 | 53 HH12) 114.687 120.002 -5.315 0.430 50.000 ( 56 N | 56 CA | 56 C ) 103.944 111.140 -7.196 3.943 250.000 ( 56 CA | 56 CB | 56 HB2 ) 104.030 109.283 -5.254 0.420 50.000 ( 63 N | 63 CA | 63 C ) 104.847 111.140 -6.292 3.015 250.000 ( 64 C | 65 N | 65 HN ) 113.676 119.249 -5.572 0.473 50.000 ( 68 N | 68 CA | 68 HA ) 97.698 108.051 -10.352 1.632 50.000 ( 68 HA | 68 CA | 68 C ) 103.304 108.991 -5.687 0.493 50.000 ( 68 CB | 68 CA | 68 C ) 117.462 110.109 7.353 4.117 250.000 ( 72 HA | 72 CA | 72 C ) 102.510 108.991 -6.482 0.640 50.000 ( 80 CE | 80 NZ | 80 HZ1 ) 114.497 109.469 5.027 0.385 50.000 ( 90 CD | 90 NE | 90 HE ) 112.930 118.099 -5.169 0.407 50.000 ( 90 HH11| 90 NH1 | 90 HH12) 112.742 120.002 -7.259 0.803 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 17 RMS deviation= 1.085 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08460 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 17.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 7 CA | 7 C | 8 N | 8 CA ) -173.424 180.000 -6.576 1.317 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 171.966 180.000 8.034 1.966 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.806 180.000 -5.194 0.822 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -173.858 180.000 -6.142 1.149 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.580 180.000 -6.420 1.256 100.000 0 ( 19 CA | 19 C | 20 N | 20 CA ) -174.819 180.000 -5.181 0.818 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 173.786 180.000 6.214 1.176 100.000 0 ( 28 CA | 28 C | 29 N | 29 CA ) 173.138 180.000 6.862 1.434 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 171.669 180.000 8.331 2.114 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 173.635 180.000 6.365 1.234 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) -174.230 180.000 -5.770 1.014 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.656 180.000 -7.344 1.643 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 172.805 180.000 7.195 1.577 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -174.184 180.000 -5.816 1.030 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 169.131 180.000 10.869 3.599 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -170.870 180.000 -9.130 2.539 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.930 180.000 -6.070 1.122 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.261 180.000 6.739 1.383 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 170.545 180.000 9.455 2.723 100.000 0 ( 83 CA | 83 C | 84 N | 84 CA ) -172.954 180.000 -7.046 1.512 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -169.699 180.000 -10.301 3.232 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) 174.689 180.000 5.311 0.859 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) 173.963 180.000 6.037 1.110 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 23 RMS deviation= 1.422 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.42167 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 23.0000 (real) X-PLOR> X-PLOR> if ($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 4785 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4785 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 177640 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3518.523 grad(E)=2.671 E(BOND)=55.236 E(ANGL)=175.896 | | E(DIHE)=446.454 E(IMPR)=70.192 E(VDW )=-472.371 E(ELEC)=-3819.906 | | E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=23.051 | | 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 | ------------------------------------------------------------------------------- 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 4785 ASSFIL: file /u/volkman/at1g16640/9valid/9d/refined_input/refined_17.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= 4785 current= 0 HEAP: maximum use= 2444235 current use= 822672 X-PLOR: total CPU time= 877.3500 s X-PLOR: entry time at 10:24:09 28-Dec-04 X-PLOR: exit time at 10:38:47 28-Dec-04