XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 09:23:12 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_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/9/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 01:57:39 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/9/analyzed_input/analyzed_17.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 542.078 COOR>REMARK E-NOE_restraints: 29.501 COOR>REMARK E-CDIH_restraints: 4.03403 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.135335E-02 COOR>REMARK RMS-CDIH_restraints: 0.678103 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 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 08:58:00 created by user: COOR>ATOM 1 HA MET 1 2.070 -1.001 -1.648 1.00 0.00 COOR>ATOM 2 CB MET 1 1.403 0.946 -2.244 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 49.178000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.368000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 12.830000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -26.661000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 7.739000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -34.475000 X-PLOR>evaluate ($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= 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= 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= 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= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1719(MAXA= 36000) NBOND= 1729(MAXB= 36000) NTHETA= 3078(MAXT= 36000) NGRP= 118(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2367(MAXA= 36000) NBOND= 2161(MAXB= 36000) NTHETA= 3294(MAXT= 36000) NGRP= 334(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1812(MAXA= 36000) NBOND= 1791(MAXB= 36000) NTHETA= 3109(MAXT= 36000) NGRP= 149(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2460(MAXA= 36000) NBOND= 2223(MAXB= 36000) NTHETA= 3325(MAXT= 36000) NGRP= 365(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1812(MAXA= 36000) NBOND= 1791(MAXB= 36000) NTHETA= 3109(MAXT= 36000) NGRP= 149(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2460(MAXA= 36000) NBOND= 2223(MAXB= 36000) NTHETA= 3325(MAXT= 36000) NGRP= 365(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1812(MAXA= 36000) NBOND= 1791(MAXB= 36000) NTHETA= 3109(MAXT= 36000) NGRP= 149(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2460(MAXA= 36000) NBOND= 2223(MAXB= 36000) NTHETA= 3325(MAXT= 36000) NGRP= 365(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1845(MAXA= 36000) NBOND= 1813(MAXB= 36000) NTHETA= 3120(MAXT= 36000) NGRP= 160(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2493(MAXA= 36000) NBOND= 2245(MAXB= 36000) NTHETA= 3336(MAXT= 36000) NGRP= 376(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1929(MAXA= 36000) NBOND= 1869(MAXB= 36000) NTHETA= 3148(MAXT= 36000) NGRP= 188(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2577(MAXA= 36000) NBOND= 2301(MAXB= 36000) NTHETA= 3364(MAXT= 36000) NGRP= 404(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1929(MAXA= 36000) NBOND= 1869(MAXB= 36000) NTHETA= 3148(MAXT= 36000) NGRP= 188(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2577(MAXA= 36000) NBOND= 2301(MAXB= 36000) NTHETA= 3364(MAXT= 36000) NGRP= 404(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1929(MAXA= 36000) NBOND= 1869(MAXB= 36000) NTHETA= 3148(MAXT= 36000) NGRP= 188(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2577(MAXA= 36000) NBOND= 2301(MAXB= 36000) NTHETA= 3364(MAXT= 36000) NGRP= 404(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1929(MAXA= 36000) NBOND= 1869(MAXB= 36000) NTHETA= 3148(MAXT= 36000) NGRP= 188(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2577(MAXA= 36000) NBOND= 2301(MAXB= 36000) NTHETA= 3364(MAXT= 36000) NGRP= 404(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1929(MAXA= 36000) NBOND= 1869(MAXB= 36000) NTHETA= 3148(MAXT= 36000) NGRP= 188(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2577(MAXA= 36000) NBOND= 2301(MAXB= 36000) NTHETA= 3364(MAXT= 36000) NGRP= 404(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1929(MAXA= 36000) NBOND= 1869(MAXB= 36000) NTHETA= 3148(MAXT= 36000) NGRP= 188(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2577(MAXA= 36000) NBOND= 2301(MAXB= 36000) NTHETA= 3364(MAXT= 36000) NGRP= 404(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1929(MAXA= 36000) NBOND= 1869(MAXB= 36000) NTHETA= 3148(MAXT= 36000) NGRP= 188(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2577(MAXA= 36000) NBOND= 2301(MAXB= 36000) NTHETA= 3364(MAXT= 36000) NGRP= 404(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2004(MAXA= 36000) NBOND= 1919(MAXB= 36000) NTHETA= 3173(MAXT= 36000) NGRP= 213(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2652(MAXA= 36000) NBOND= 2351(MAXB= 36000) NTHETA= 3389(MAXT= 36000) NGRP= 429(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2085(MAXA= 36000) NBOND= 1973(MAXB= 36000) NTHETA= 3200(MAXT= 36000) NGRP= 240(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2733(MAXA= 36000) NBOND= 2405(MAXB= 36000) NTHETA= 3416(MAXT= 36000) NGRP= 456(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2085(MAXA= 36000) NBOND= 1973(MAXB= 36000) NTHETA= 3200(MAXT= 36000) NGRP= 240(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2733(MAXA= 36000) NBOND= 2405(MAXB= 36000) NTHETA= 3416(MAXT= 36000) NGRP= 456(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 2373(MAXA= 36000) NBOND= 2165(MAXB= 36000) NTHETA= 3296(MAXT= 36000) NGRP= 336(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3021(MAXA= 36000) NBOND= 2597(MAXB= 36000) NTHETA= 3512(MAXT= 36000) NGRP= 552(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2583(MAXA= 36000) NBOND= 2305(MAXB= 36000) NTHETA= 3366(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3231(MAXA= 36000) NBOND= 2737(MAXB= 36000) NTHETA= 3582(MAXT= 36000) NGRP= 622(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2586(MAXA= 36000) NBOND= 2307(MAXB= 36000) NTHETA= 3367(MAXT= 36000) NGRP= 407(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3234(MAXA= 36000) NBOND= 2739(MAXB= 36000) NTHETA= 3583(MAXT= 36000) NGRP= 623(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2625(MAXA= 36000) NBOND= 2333(MAXB= 36000) NTHETA= 3380(MAXT= 36000) NGRP= 420(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3273(MAXA= 36000) NBOND= 2765(MAXB= 36000) NTHETA= 3596(MAXT= 36000) NGRP= 636(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2781(MAXA= 36000) NBOND= 2437(MAXB= 36000) NTHETA= 3432(MAXT= 36000) NGRP= 472(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3429(MAXA= 36000) NBOND= 2869(MAXB= 36000) NTHETA= 3648(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2904(MAXA= 36000) NBOND= 2519(MAXB= 36000) NTHETA= 3473(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3552(MAXA= 36000) NBOND= 2951(MAXB= 36000) NTHETA= 3689(MAXT= 36000) NGRP= 729(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2904(MAXA= 36000) NBOND= 2519(MAXB= 36000) NTHETA= 3473(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3552(MAXA= 36000) NBOND= 2951(MAXB= 36000) NTHETA= 3689(MAXT= 36000) NGRP= 729(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2904(MAXA= 36000) NBOND= 2519(MAXB= 36000) NTHETA= 3473(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3552(MAXA= 36000) NBOND= 2951(MAXB= 36000) NTHETA= 3689(MAXT= 36000) NGRP= 729(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2904(MAXA= 36000) NBOND= 2519(MAXB= 36000) NTHETA= 3473(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3552(MAXA= 36000) NBOND= 2951(MAXB= 36000) NTHETA= 3689(MAXT= 36000) NGRP= 729(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2904(MAXA= 36000) NBOND= 2519(MAXB= 36000) NTHETA= 3473(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3552(MAXA= 36000) NBOND= 2951(MAXB= 36000) NTHETA= 3689(MAXT= 36000) NGRP= 729(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2904(MAXA= 36000) NBOND= 2519(MAXB= 36000) NTHETA= 3473(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3552(MAXA= 36000) NBOND= 2951(MAXB= 36000) NTHETA= 3689(MAXT= 36000) NGRP= 729(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2910(MAXA= 36000) NBOND= 2523(MAXB= 36000) NTHETA= 3475(MAXT= 36000) NGRP= 515(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3558(MAXA= 36000) NBOND= 2955(MAXB= 36000) NTHETA= 3691(MAXT= 36000) NGRP= 731(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3108(MAXA= 36000) NBOND= 2655(MAXB= 36000) NTHETA= 3541(MAXT= 36000) NGRP= 581(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3756(MAXA= 36000) NBOND= 3087(MAXB= 36000) NTHETA= 3757(MAXT= 36000) NGRP= 797(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3294(MAXA= 36000) NBOND= 2779(MAXB= 36000) NTHETA= 3603(MAXT= 36000) NGRP= 643(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3942(MAXA= 36000) NBOND= 3211(MAXB= 36000) NTHETA= 3819(MAXT= 36000) NGRP= 859(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3306(MAXA= 36000) NBOND= 2787(MAXB= 36000) NTHETA= 3607(MAXT= 36000) NGRP= 647(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3954(MAXA= 36000) NBOND= 3219(MAXB= 36000) NTHETA= 3823(MAXT= 36000) NGRP= 863(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3516(MAXA= 36000) NBOND= 2927(MAXB= 36000) NTHETA= 3677(MAXT= 36000) NGRP= 717(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4164(MAXA= 36000) NBOND= 3359(MAXB= 36000) NTHETA= 3893(MAXT= 36000) NGRP= 933(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3531(MAXA= 36000) NBOND= 2937(MAXB= 36000) NTHETA= 3682(MAXT= 36000) NGRP= 722(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4179(MAXA= 36000) NBOND= 3369(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 938(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3690(MAXA= 36000) NBOND= 3043(MAXB= 36000) NTHETA= 3735(MAXT= 36000) NGRP= 775(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4338(MAXA= 36000) NBOND= 3475(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 991(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3735(MAXA= 36000) NBOND= 3073(MAXB= 36000) NTHETA= 3750(MAXT= 36000) NGRP= 790(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4383(MAXA= 36000) NBOND= 3505(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 1006(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3978(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 3831(MAXT= 36000) NGRP= 871(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4626(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 4047(MAXT= 36000) NGRP= 1087(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4176(MAXA= 36000) NBOND= 3367(MAXB= 36000) NTHETA= 3897(MAXT= 36000) NGRP= 937(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4317(MAXA= 36000) NBOND= 3461(MAXB= 36000) NTHETA= 3944(MAXT= 36000) NGRP= 984(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4965(MAXA= 36000) NBOND= 3893(MAXB= 36000) NTHETA= 4160(MAXT= 36000) NGRP= 1200(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4317(MAXA= 36000) NBOND= 3461(MAXB= 36000) NTHETA= 3944(MAXT= 36000) NGRP= 984(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4965(MAXA= 36000) NBOND= 3893(MAXB= 36000) NTHETA= 4160(MAXT= 36000) NGRP= 1200(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4317(MAXA= 36000) NBOND= 3461(MAXB= 36000) NTHETA= 3944(MAXT= 36000) NGRP= 984(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4965(MAXA= 36000) NBOND= 3893(MAXB= 36000) NTHETA= 4160(MAXT= 36000) NGRP= 1200(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4320(MAXA= 36000) NBOND= 3463(MAXB= 36000) NTHETA= 3945(MAXT= 36000) NGRP= 985(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4968(MAXA= 36000) NBOND= 3895(MAXB= 36000) NTHETA= 4161(MAXT= 36000) NGRP= 1201(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4320(MAXA= 36000) NBOND= 3463(MAXB= 36000) NTHETA= 3945(MAXT= 36000) NGRP= 985(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4968(MAXA= 36000) NBOND= 3895(MAXB= 36000) NTHETA= 4161(MAXT= 36000) NGRP= 1201(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4320(MAXA= 36000) NBOND= 3463(MAXB= 36000) NTHETA= 3945(MAXT= 36000) NGRP= 985(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4968(MAXA= 36000) NBOND= 3895(MAXB= 36000) NTHETA= 4161(MAXT= 36000) NGRP= 1201(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4320(MAXA= 36000) NBOND= 3463(MAXB= 36000) NTHETA= 3945(MAXT= 36000) NGRP= 985(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4968(MAXA= 36000) NBOND= 3895(MAXB= 36000) NTHETA= 4161(MAXT= 36000) NGRP= 1201(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4362(MAXA= 36000) NBOND= 3491(MAXB= 36000) NTHETA= 3959(MAXT= 36000) NGRP= 999(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5010(MAXA= 36000) NBOND= 3923(MAXB= 36000) NTHETA= 4175(MAXT= 36000) NGRP= 1215(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4389(MAXA= 36000) NBOND= 3509(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 1008(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5037(MAXA= 36000) NBOND= 3941(MAXB= 36000) NTHETA= 4184(MAXT= 36000) NGRP= 1224(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4389(MAXA= 36000) NBOND= 3509(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 1008(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5037(MAXA= 36000) NBOND= 3941(MAXB= 36000) NTHETA= 4184(MAXT= 36000) NGRP= 1224(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4425(MAXA= 36000) NBOND= 3533(MAXB= 36000) NTHETA= 3980(MAXT= 36000) NGRP= 1020(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5073(MAXA= 36000) NBOND= 3965(MAXB= 36000) NTHETA= 4196(MAXT= 36000) NGRP= 1236(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4593(MAXA= 36000) NBOND= 3645(MAXB= 36000) NTHETA= 4036(MAXT= 36000) NGRP= 1076(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5241(MAXA= 36000) NBOND= 4077(MAXB= 36000) NTHETA= 4252(MAXT= 36000) NGRP= 1292(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4734(MAXA= 36000) NBOND= 3739(MAXB= 36000) NTHETA= 4083(MAXT= 36000) NGRP= 1123(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5382(MAXA= 36000) NBOND= 4171(MAXB= 36000) NTHETA= 4299(MAXT= 36000) NGRP= 1339(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4734(MAXA= 36000) NBOND= 3739(MAXB= 36000) NTHETA= 4083(MAXT= 36000) NGRP= 1123(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5382(MAXA= 36000) NBOND= 4171(MAXB= 36000) NTHETA= 4299(MAXT= 36000) NGRP= 1339(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 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= 4890(MAXA= 36000) NBOND= 3843(MAXB= 36000) NTHETA= 4135(MAXT= 36000) NGRP= 1175(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5538(MAXA= 36000) NBOND= 4275(MAXB= 36000) NTHETA= 4351(MAXT= 36000) NGRP= 1391(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(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= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(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 4917 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/9/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 7.160 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.920 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.700 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.030 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.050 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.930 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.840 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.920 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.480 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.800 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.540 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.430 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.450 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.630 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.350 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.370 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.890 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.740 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.490 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.960 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.720 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.810 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.290 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.870 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.980 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.240 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.940 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.970 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.400 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.890 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.840 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.640 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.940 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.780 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.220 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.790 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.680 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.110 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.720 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.230 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.980 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.050 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.530 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.490 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.080 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.940 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.850 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.870 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.100 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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/9/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4917 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3240 atoms have been selected out of 4917 SELRPN: 3240 atoms have been selected out of 4917 SELRPN: 3240 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4917 SELRPN: 1677 atoms have been selected out of 4917 SELRPN: 1677 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9720 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12637 exclusions, 4287 interactions(1-4) and 8350 GB exclusions NBONDS: found 470431 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8740.645 grad(E)=23.282 E(BOND)=709.646 E(ANGL)=198.538 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1064.923 E(ELEC)=-11453.775 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8828.122 grad(E)=22.512 E(BOND)=714.616 E(ANGL)=206.066 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1056.313 E(ELEC)=-11545.140 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8941.169 grad(E)=22.252 E(BOND)=790.356 E(ANGL)=318.376 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1031.529 E(ELEC)=-11821.454 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9084.828 grad(E)=21.747 E(BOND)=895.621 E(ANGL)=252.418 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1013.003 E(ELEC)=-11985.893 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9154.056 grad(E)=21.873 E(BOND)=1110.813 E(ANGL)=207.289 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=991.066 E(ELEC)=-12203.247 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9353.064 grad(E)=21.702 E(BOND)=1150.074 E(ANGL)=209.446 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=993.826 E(ELEC)=-12446.433 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-9470.664 grad(E)=22.450 E(BOND)=1400.563 E(ANGL)=225.450 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1010.568 E(ELEC)=-12847.269 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9797.476 grad(E)=23.606 E(BOND)=1264.079 E(ANGL)=268.649 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1052.144 E(ELEC)=-13122.371 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9797.824 grad(E)=23.750 E(BOND)=1263.305 E(ANGL)=275.761 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1054.507 E(ELEC)=-13131.421 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10137.735 grad(E)=22.685 E(BOND)=1240.450 E(ANGL)=272.099 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1107.577 E(ELEC)=-13497.883 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10139.447 grad(E)=22.519 E(BOND)=1234.595 E(ANGL)=258.417 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1102.117 E(ELEC)=-13474.598 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10251.888 grad(E)=22.011 E(BOND)=1040.484 E(ANGL)=239.225 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1093.144 E(ELEC)=-13364.764 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10259.192 grad(E)=21.691 E(BOND)=1069.007 E(ANGL)=223.789 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1094.575 E(ELEC)=-13386.586 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10311.213 grad(E)=21.515 E(BOND)=1000.253 E(ANGL)=210.815 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1090.846 E(ELEC)=-13353.150 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10329.695 grad(E)=21.684 E(BOND)=947.577 E(ANGL)=213.408 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1087.445 E(ELEC)=-13318.148 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10378.893 grad(E)=21.893 E(BOND)=891.594 E(ANGL)=293.258 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1069.757 E(ELEC)=-13373.525 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10383.602 grad(E)=21.655 E(BOND)=901.329 E(ANGL)=262.527 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1073.411 E(ELEC)=-13360.892 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10464.601 grad(E)=21.580 E(BOND)=862.918 E(ANGL)=259.021 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1064.722 E(ELEC)=-13391.285 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-10553.538 grad(E)=22.038 E(BOND)=857.651 E(ANGL)=261.731 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1055.808 E(ELEC)=-13468.752 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0009 ----------------------- | Etotal =-10738.232 grad(E)=22.211 E(BOND)=988.479 E(ANGL)=239.071 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1033.698 E(ELEC)=-13739.503 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10739.767 grad(E)=22.343 E(BOND)=1010.060 E(ANGL)=243.894 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1033.085 E(ELEC)=-13766.828 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10760.368 grad(E)=22.707 E(BOND)=1325.814 E(ANGL)=278.124 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1006.617 E(ELEC)=-14110.945 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10839.188 grad(E)=21.532 E(BOND)=1140.597 E(ANGL)=213.524 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1016.156 E(ELEC)=-13949.489 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10869.528 grad(E)=21.461 E(BOND)=1100.973 E(ANGL)=213.327 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1013.964 E(ELEC)=-13937.815 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-10898.278 grad(E)=21.607 E(BOND)=1043.687 E(ANGL)=219.751 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1009.583 E(ELEC)=-13911.321 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- NBONDS: found 470710 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10946.896 grad(E)=21.922 E(BOND)=987.694 E(ANGL)=254.651 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1018.091 E(ELEC)=-13947.354 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10948.757 grad(E)=21.746 E(BOND)=994.563 E(ANGL)=241.817 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1016.397 E(ELEC)=-13941.556 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11023.291 grad(E)=21.642 E(BOND)=962.444 E(ANGL)=245.562 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1036.137 E(ELEC)=-14007.456 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-11044.578 grad(E)=21.837 E(BOND)=964.675 E(ANGL)=261.090 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1061.229 E(ELEC)=-14071.596 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-11042.761 grad(E)=22.778 E(BOND)=950.490 E(ANGL)=267.766 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1082.809 E(ELEC)=-14083.849 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-11091.789 grad(E)=21.556 E(BOND)=951.389 E(ANGL)=223.358 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1070.965 E(ELEC)=-14077.523 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11129.744 grad(E)=21.467 E(BOND)=967.902 E(ANGL)=219.959 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1077.418 E(ELEC)=-14135.047 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-11180.370 grad(E)=21.652 E(BOND)=1076.537 E(ANGL)=228.914 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1105.589 E(ELEC)=-14331.434 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0011 ----------------------- | Etotal =-11198.045 grad(E)=22.325 E(BOND)=1197.344 E(ANGL)=256.746 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1166.152 E(ELEC)=-14558.310 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-11229.842 grad(E)=21.636 E(BOND)=1124.898 E(ANGL)=223.963 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1134.444 E(ELEC)=-14453.170 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11300.934 grad(E)=21.479 E(BOND)=1064.550 E(ANGL)=215.840 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1161.801 E(ELEC)=-14483.147 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-11314.063 grad(E)=21.629 E(BOND)=1044.868 E(ANGL)=221.049 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1183.220 E(ELEC)=-14503.222 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- NBONDS: found 471299 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0009 ----------------------- | Etotal =-11273.235 grad(E)=22.568 E(BOND)=1100.045 E(ANGL)=313.141 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1260.068 E(ELEC)=-14686.512 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-11342.204 grad(E)=21.567 E(BOND)=1051.918 E(ANGL)=234.038 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1211.682 E(ELEC)=-14579.865 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-11372.831 grad(E)=21.463 E(BOND)=1010.360 E(ANGL)=223.153 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1215.517 E(ELEC)=-14561.884 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- 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 4917 X-PLOR> vector do (refx=x) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refy=y) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refz=z) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1929 atoms have been selected out of 4917 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4917 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4917 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4917 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4917 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4917 SELRPN: 0 atoms have been selected out of 4917 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14751 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12637 exclusions, 4287 interactions(1-4) and 8350 GB exclusions NBONDS: found 471245 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 =-11372.831 grad(E)=21.463 E(BOND)=1010.360 E(ANGL)=223.153 | | E(DIHE)=706.059 E(IMPR)=0.429 E(VDW )=1215.517 E(ELEC)=-14561.884 | | E(HARM)=0.000 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11373.288 grad(E)=21.112 E(BOND)=991.789 E(ANGL)=222.278 | | E(DIHE)=706.034 E(IMPR)=21.264 E(VDW )=1213.831 E(ELEC)=-14561.959 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=29.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11549.297 grad(E)=18.138 E(BOND)=838.738 E(ANGL)=215.035 | | E(DIHE)=705.812 E(IMPR)=21.731 E(VDW )=1199.042 E(ELEC)=-14562.631 | | E(HARM)=0.044 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=29.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-12037.706 grad(E)=8.466 E(BOND)=450.745 E(ANGL)=195.154 | | E(DIHE)=704.503 E(IMPR)=24.893 E(VDW )=1121.968 E(ELEC)=-14566.799 | | E(HARM)=1.794 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=27.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12175.418 grad(E)=5.535 E(BOND)=357.606 E(ANGL)=193.201 | | E(DIHE)=703.515 E(IMPR)=45.300 E(VDW )=1073.090 E(ELEC)=-14577.883 | | E(HARM)=2.273 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=24.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 6 ------ stepsize= 0.0018 ----------------------- | Etotal =-8784.738 grad(E)=51.666 E(BOND)=3721.098 E(ANGL)=487.168 | | E(DIHE)=696.214 E(IMPR)=130.389 E(VDW )=799.293 E(ELEC)=-14676.383 | | E(HARM)=35.329 E(CDIH)=12.076 E(NCS )=0.000 E(NOE )=10.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-12231.064 grad(E)=6.721 E(BOND)=353.381 E(ANGL)=199.695 | | E(DIHE)=702.564 E(IMPR)=43.735 E(VDW )=1029.691 E(ELEC)=-14588.846 | | E(HARM)=3.381 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=22.919 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-12318.429 grad(E)=5.682 E(BOND)=327.535 E(ANGL)=170.803 | | E(DIHE)=701.105 E(IMPR)=129.964 E(VDW )=950.288 E(ELEC)=-14625.333 | | E(HARM)=6.264 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=18.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0036 ----------------------- | Etotal =-5245.024 grad(E)=71.163 E(BOND)=6405.707 E(ANGL)=1440.811 | | E(DIHE)=698.818 E(IMPR)=252.308 E(VDW )=679.624 E(ELEC)=-14945.832 | | E(HARM)=143.246 E(CDIH)=76.477 E(NCS )=0.000 E(NOE )=3.816 | | 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 471279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-12330.316 grad(E)=6.766 E(BOND)=346.001 E(ANGL)=169.615 | | E(DIHE)=700.648 E(IMPR)=137.285 E(VDW )=926.490 E(ELEC)=-14638.004 | | E(HARM)=7.851 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=16.846 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12528.927 grad(E)=5.711 E(BOND)=325.039 E(ANGL)=183.436 | | E(DIHE)=697.660 E(IMPR)=116.048 E(VDW )=820.374 E(ELEC)=-14705.424 | | E(HARM)=18.001 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=10.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-12530.603 grad(E)=6.215 E(BOND)=334.470 E(ANGL)=187.936 | | E(DIHE)=697.391 E(IMPR)=115.094 E(VDW )=811.434 E(ELEC)=-14712.182 | | E(HARM)=19.400 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=10.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-12596.280 grad(E)=8.898 E(BOND)=393.239 E(ANGL)=197.921 | | E(DIHE)=695.156 E(IMPR)=97.717 E(VDW )=749.200 E(ELEC)=-14773.789 | | E(HARM)=32.337 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=7.277 | | 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= 14 ------ stepsize= -0.0002 ----------------------- | Etotal =-12622.719 grad(E)=5.934 E(BOND)=334.960 E(ANGL)=187.561 | | E(DIHE)=695.914 E(IMPR)=101.719 E(VDW )=769.343 E(ELEC)=-14752.302 | | E(HARM)=27.088 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=8.219 | | 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= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-12725.655 grad(E)=4.437 E(BOND)=314.376 E(ANGL)=185.831 | | E(DIHE)=694.188 E(IMPR)=96.497 E(VDW )=736.948 E(ELEC)=-14799.733 | | E(HARM)=35.744 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=7.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12727.147 grad(E)=4.994 E(BOND)=321.823 E(ANGL)=186.866 | | E(DIHE)=693.958 E(IMPR)=96.160 E(VDW )=732.877 E(ELEC)=-14806.132 | | E(HARM)=37.072 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=6.872 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-12816.395 grad(E)=3.337 E(BOND)=320.202 E(ANGL)=197.894 | | E(DIHE)=691.648 E(IMPR)=90.583 E(VDW )=702.090 E(ELEC)=-14877.263 | | E(HARM)=50.086 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=5.930 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-12818.348 grad(E)=3.873 E(BOND)=330.135 E(ANGL)=201.474 | | E(DIHE)=691.250 E(IMPR)=90.242 E(VDW )=697.262 E(ELEC)=-14889.512 | | E(HARM)=52.640 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=5.801 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-12880.228 grad(E)=3.608 E(BOND)=328.257 E(ANGL)=199.589 | | E(DIHE)=689.060 E(IMPR)=93.041 E(VDW )=680.430 E(ELEC)=-14940.786 | | E(HARM)=62.922 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=5.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-12882.447 grad(E)=4.313 E(BOND)=337.292 E(ANGL)=200.800 | | E(DIHE)=688.562 E(IMPR)=93.819 E(VDW )=676.901 E(ELEC)=-14952.484 | | E(HARM)=65.520 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=5.455 | | 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= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-12965.456 grad(E)=3.411 E(BOND)=328.219 E(ANGL)=192.472 | | E(DIHE)=684.976 E(IMPR)=93.375 E(VDW )=657.763 E(ELEC)=-15007.257 | | E(HARM)=77.677 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=5.376 | | 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= 22 ------ stepsize= 0.0002 ----------------------- | Etotal =-12973.856 grad(E)=4.470 E(BOND)=344.054 E(ANGL)=193.982 | | E(DIHE)=683.476 E(IMPR)=93.618 E(VDW )=650.417 E(ELEC)=-15030.847 | | E(HARM)=83.729 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=5.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 23 ------ stepsize= 0.0007 ----------------------- | Etotal =-13042.525 grad(E)=4.163 E(BOND)=339.289 E(ANGL)=190.923 | | E(DIHE)=680.184 E(IMPR)=92.877 E(VDW )=641.576 E(ELEC)=-15094.075 | | E(HARM)=97.296 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=6.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-13046.917 grad(E)=3.287 E(BOND)=327.932 E(ANGL)=187.295 | | E(DIHE)=680.776 E(IMPR)=92.640 E(VDW )=642.925 E(ELEC)=-15081.626 | | E(HARM)=94.189 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=6.056 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-13098.313 grad(E)=3.107 E(BOND)=312.364 E(ANGL)=180.182 | | E(DIHE)=679.690 E(IMPR)=91.033 E(VDW )=643.581 E(ELEC)=-15114.567 | | E(HARM)=100.443 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=6.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-13100.702 grad(E)=3.845 E(BOND)=316.992 E(ANGL)=180.138 | | E(DIHE)=679.419 E(IMPR)=90.741 E(VDW )=643.952 E(ELEC)=-15123.367 | | E(HARM)=102.329 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=7.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-13152.352 grad(E)=3.269 E(BOND)=309.122 E(ANGL)=167.339 | | E(DIHE)=677.893 E(IMPR)=90.257 E(VDW )=645.398 E(ELEC)=-15164.634 | | E(HARM)=112.327 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=8.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-13152.414 grad(E)=3.159 E(BOND)=308.022 E(ANGL)=167.470 | | E(DIHE)=677.942 E(IMPR)=90.253 E(VDW )=645.316 E(ELEC)=-15163.260 | | E(HARM)=111.957 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=8.079 | | 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= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-13193.438 grad(E)=2.546 E(BOND)=301.471 E(ANGL)=154.095 | | E(DIHE)=677.315 E(IMPR)=90.401 E(VDW )=648.743 E(ELEC)=-15192.374 | | E(HARM)=116.237 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=8.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-13195.991 grad(E)=3.140 E(BOND)=307.363 E(ANGL)=151.655 | | E(DIHE)=677.117 E(IMPR)=90.624 E(VDW )=650.085 E(ELEC)=-15201.673 | | E(HARM)=117.827 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=8.980 | | 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= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-13225.168 grad(E)=3.683 E(BOND)=330.701 E(ANGL)=155.528 | | E(DIHE)=676.105 E(IMPR)=87.159 E(VDW )=655.422 E(ELEC)=-15265.727 | | E(HARM)=124.568 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=9.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0002 ----------------------- | Etotal =-13228.765 grad(E)=2.692 E(BOND)=316.612 E(ANGL)=152.628 | | E(DIHE)=676.354 E(IMPR)=87.908 E(VDW )=653.891 E(ELEC)=-15249.808 | | E(HARM)=122.709 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=9.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-13266.362 grad(E)=2.097 E(BOND)=318.686 E(ANGL)=151.367 | | E(DIHE)=675.384 E(IMPR)=87.066 E(VDW )=652.659 E(ELEC)=-15291.917 | | E(HARM)=129.751 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=9.333 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-13275.076 grad(E)=3.168 E(BOND)=335.235 E(ANGL)=154.121 | | E(DIHE)=674.662 E(IMPR)=86.703 E(VDW )=652.156 E(ELEC)=-15324.321 | | E(HARM)=135.641 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=9.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-13314.115 grad(E)=3.789 E(BOND)=339.416 E(ANGL)=164.651 | | E(DIHE)=672.707 E(IMPR)=84.006 E(VDW )=654.436 E(ELEC)=-15390.251 | | E(HARM)=150.158 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=9.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-13315.067 grad(E)=3.264 E(BOND)=334.318 E(ANGL)=162.022 | | E(DIHE)=672.951 E(IMPR)=84.279 E(VDW )=654.004 E(ELEC)=-15381.415 | | E(HARM)=148.066 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=9.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13351.307 grad(E)=2.984 E(BOND)=330.311 E(ANGL)=177.771 | | E(DIHE)=670.645 E(IMPR)=83.646 E(VDW )=660.435 E(ELEC)=-15444.407 | | E(HARM)=159.436 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=9.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13351.581 grad(E)=2.770 E(BOND)=328.262 E(ANGL)=175.924 | | E(DIHE)=670.815 E(IMPR)=83.665 E(VDW )=659.858 E(ELEC)=-15439.369 | | E(HARM)=158.445 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=9.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-13382.973 grad(E)=2.419 E(BOND)=321.518 E(ANGL)=177.763 | | E(DIHE)=669.150 E(IMPR)=83.135 E(VDW )=663.898 E(ELEC)=-15474.020 | | E(HARM)=164.771 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=9.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-13384.047 grad(E)=2.844 E(BOND)=324.695 E(ANGL)=179.041 | | E(DIHE)=668.799 E(IMPR)=83.067 E(VDW )=664.885 E(ELEC)=-15481.755 | | E(HARM)=166.308 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=9.540 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14751 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13550.355 grad(E)=2.912 E(BOND)=324.695 E(ANGL)=179.041 | | E(DIHE)=668.799 E(IMPR)=83.067 E(VDW )=664.885 E(ELEC)=-15481.755 | | E(HARM)=0.000 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=9.540 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13559.145 grad(E)=2.269 E(BOND)=317.907 E(ANGL)=176.349 | | E(DIHE)=668.755 E(IMPR)=82.892 E(VDW )=664.568 E(ELEC)=-15480.439 | | E(HARM)=0.005 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=9.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-13571.023 grad(E)=2.173 E(BOND)=310.359 E(ANGL)=169.637 | | E(DIHE)=668.623 E(IMPR)=82.397 E(VDW )=663.618 E(ELEC)=-15476.319 | | E(HARM)=0.088 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=9.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13588.888 grad(E)=1.642 E(BOND)=308.865 E(ANGL)=164.222 | | E(DIHE)=668.075 E(IMPR)=82.350 E(VDW )=661.126 E(ELEC)=-15484.132 | | E(HARM)=0.229 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=9.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13596.670 grad(E)=2.493 E(BOND)=317.457 E(ANGL)=160.436 | | E(DIHE)=667.449 E(IMPR)=82.469 E(VDW )=658.272 E(ELEC)=-15493.717 | | E(HARM)=0.585 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=9.081 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13625.628 grad(E)=2.444 E(BOND)=322.602 E(ANGL)=158.915 | | E(DIHE)=665.894 E(IMPR)=83.611 E(VDW )=651.811 E(ELEC)=-15520.556 | | E(HARM)=1.829 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=8.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13626.099 grad(E)=2.773 E(BOND)=325.881 E(ANGL)=159.575 | | E(DIHE)=665.687 E(IMPR)=83.863 E(VDW )=650.972 E(ELEC)=-15524.449 | | E(HARM)=2.088 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=8.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13657.383 grad(E)=2.235 E(BOND)=320.271 E(ANGL)=161.647 | | E(DIHE)=664.118 E(IMPR)=88.297 E(VDW )=644.910 E(ELEC)=-15551.762 | | E(HARM)=4.874 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=8.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13657.516 grad(E)=2.379 E(BOND)=321.228 E(ANGL)=162.310 | | E(DIHE)=664.017 E(IMPR)=88.649 E(VDW )=644.554 E(ELEC)=-15553.670 | | E(HARM)=5.125 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=8.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13683.332 grad(E)=2.197 E(BOND)=319.319 E(ANGL)=174.616 | | E(DIHE)=662.401 E(IMPR)=91.963 E(VDW )=641.070 E(ELEC)=-15590.858 | | E(HARM)=8.397 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=8.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13683.714 grad(E)=2.478 E(BOND)=321.461 E(ANGL)=176.797 | | E(DIHE)=662.185 E(IMPR)=92.459 E(VDW )=640.684 E(ELEC)=-15595.969 | | E(HARM)=8.930 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=8.196 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13711.408 grad(E)=2.079 E(BOND)=321.423 E(ANGL)=192.825 | | E(DIHE)=660.439 E(IMPR)=95.978 E(VDW )=637.757 E(ELEC)=-15642.840 | | E(HARM)=14.033 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=7.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13711.492 grad(E)=2.196 E(BOND)=322.612 E(ANGL)=193.980 | | E(DIHE)=660.341 E(IMPR)=96.200 E(VDW )=637.630 E(ELEC)=-15645.586 | | E(HARM)=14.380 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=7.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13734.570 grad(E)=2.483 E(BOND)=326.484 E(ANGL)=201.490 | | E(DIHE)=658.847 E(IMPR)=97.308 E(VDW )=636.375 E(ELEC)=-15683.191 | | E(HARM)=19.591 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=7.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13734.679 grad(E)=2.657 E(BOND)=328.033 E(ANGL)=202.258 | | E(DIHE)=658.746 E(IMPR)=97.403 E(VDW )=636.319 E(ELEC)=-15685.971 | | E(HARM)=20.023 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=7.299 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-13770.053 grad(E)=2.152 E(BOND)=328.055 E(ANGL)=210.087 | | E(DIHE)=657.450 E(IMPR)=98.276 E(VDW )=636.408 E(ELEC)=-15735.230 | | E(HARM)=26.592 E(CDIH)=1.370 E(NCS )=0.000 E(NOE )=6.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-13783.548 grad(E)=3.342 E(BOND)=343.157 E(ANGL)=225.214 | | E(DIHE)=656.453 E(IMPR)=99.923 E(VDW )=637.597 E(ELEC)=-15790.332 | | E(HARM)=35.582 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=6.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13823.766 grad(E)=3.636 E(BOND)=344.626 E(ANGL)=244.025 | | E(DIHE)=655.451 E(IMPR)=102.378 E(VDW )=643.935 E(ELEC)=-15879.242 | | E(HARM)=56.033 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=6.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-13825.121 grad(E)=3.070 E(BOND)=339.252 E(ANGL)=239.625 | | E(DIHE)=655.539 E(IMPR)=101.854 E(VDW )=642.756 E(ELEC)=-15865.523 | | E(HARM)=52.498 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=6.540 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13861.139 grad(E)=2.832 E(BOND)=334.098 E(ANGL)=242.944 | | E(DIHE)=655.137 E(IMPR)=102.258 E(VDW )=649.561 E(ELEC)=-15922.332 | | E(HARM)=67.793 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=6.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13861.217 grad(E)=2.955 E(BOND)=335.138 E(ANGL)=243.353 | | E(DIHE)=655.121 E(IMPR)=102.295 E(VDW )=649.924 E(ELEC)=-15925.126 | | E(HARM)=68.612 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=6.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13898.670 grad(E)=2.838 E(BOND)=340.460 E(ANGL)=243.146 | | E(DIHE)=653.978 E(IMPR)=100.265 E(VDW )=657.615 E(ELEC)=-15987.461 | | E(HARM)=83.895 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=7.804 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13899.440 grad(E)=3.234 E(BOND)=345.297 E(ANGL)=244.058 | | E(DIHE)=653.795 E(IMPR)=99.992 E(VDW )=658.993 E(ELEC)=-15997.860 | | E(HARM)=86.666 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=7.958 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-13946.375 grad(E)=2.768 E(BOND)=340.867 E(ANGL)=233.512 | | E(DIHE)=651.816 E(IMPR)=97.085 E(VDW )=670.112 E(ELEC)=-16056.710 | | E(HARM)=106.200 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=9.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-13949.050 grad(E)=3.392 E(BOND)=347.034 E(ANGL)=232.983 | | E(DIHE)=651.272 E(IMPR)=96.462 E(VDW )=673.800 E(ELEC)=-16074.692 | | E(HARM)=112.787 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=9.582 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13985.221 grad(E)=3.436 E(BOND)=345.468 E(ANGL)=225.666 | | E(DIHE)=648.598 E(IMPR)=95.172 E(VDW )=692.607 E(ELEC)=-16148.241 | | E(HARM)=142.029 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=11.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-13988.080 grad(E)=2.688 E(BOND)=338.638 E(ANGL)=224.925 | | E(DIHE)=649.091 E(IMPR)=95.195 E(VDW )=688.330 E(ELEC)=-16132.438 | | E(HARM)=135.304 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=11.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-14009.949 grad(E)=2.476 E(BOND)=340.116 E(ANGL)=224.494 | | E(DIHE)=647.645 E(IMPR)=94.070 E(VDW )=697.174 E(ELEC)=-16174.545 | | E(HARM)=147.775 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=12.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14009.950 grad(E)=2.462 E(BOND)=339.991 E(ANGL)=224.471 | | E(DIHE)=647.654 E(IMPR)=94.075 E(VDW )=697.109 E(ELEC)=-16174.249 | | E(HARM)=147.683 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=12.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-14031.653 grad(E)=2.240 E(BOND)=334.623 E(ANGL)=214.476 | | E(DIHE)=646.566 E(IMPR)=92.751 E(VDW )=702.605 E(ELEC)=-16193.917 | | E(HARM)=157.267 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=12.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14031.654 grad(E)=2.225 E(BOND)=334.547 E(ANGL)=214.517 | | E(DIHE)=646.573 E(IMPR)=92.759 E(VDW )=702.567 E(ELEC)=-16193.784 | | E(HARM)=157.200 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=12.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-14051.520 grad(E)=1.851 E(BOND)=336.141 E(ANGL)=210.192 | | E(DIHE)=645.374 E(IMPR)=91.489 E(VDW )=708.170 E(ELEC)=-16224.102 | | E(HARM)=166.696 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=12.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-14051.796 grad(E)=2.073 E(BOND)=338.009 E(ANGL)=210.126 | | E(DIHE)=645.224 E(IMPR)=91.363 E(VDW )=708.949 E(ELEC)=-16228.132 | | E(HARM)=168.014 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=12.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-14070.146 grad(E)=1.918 E(BOND)=339.989 E(ANGL)=210.459 | | E(DIHE)=643.908 E(IMPR)=90.600 E(VDW )=713.350 E(ELEC)=-16259.193 | | E(HARM)=176.327 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=12.623 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14070.192 grad(E)=2.016 E(BOND)=340.764 E(ANGL)=210.663 | | E(DIHE)=643.842 E(IMPR)=90.578 E(VDW )=713.596 E(ELEC)=-16260.838 | | E(HARM)=176.787 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=12.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14087.639 grad(E)=2.053 E(BOND)=338.662 E(ANGL)=209.319 | | E(DIHE)=642.807 E(IMPR)=90.930 E(VDW )=716.054 E(ELEC)=-16284.079 | | E(HARM)=185.050 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=11.872 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14087.639 grad(E)=2.062 E(BOND)=338.703 E(ANGL)=209.328 | | E(DIHE)=642.803 E(IMPR)=90.933 E(VDW )=716.065 E(ELEC)=-16284.174 | | E(HARM)=185.086 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=11.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-14107.903 grad(E)=1.819 E(BOND)=337.465 E(ANGL)=215.433 | | E(DIHE)=641.582 E(IMPR)=91.398 E(VDW )=717.759 E(ELEC)=-16317.826 | | E(HARM)=193.761 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=10.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-14108.450 grad(E)=2.131 E(BOND)=339.512 E(ANGL)=217.366 | | E(DIHE)=641.357 E(IMPR)=91.562 E(VDW )=718.164 E(ELEC)=-16324.366 | | E(HARM)=195.541 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=10.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14127.105 grad(E)=2.090 E(BOND)=341.714 E(ANGL)=228.361 | | E(DIHE)=640.087 E(IMPR)=92.137 E(VDW )=719.384 E(ELEC)=-16365.957 | | E(HARM)=205.827 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=9.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4917 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4917 atoms have been selected out of 4917 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1929 atoms have been selected out of 4917 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30715 -5.98199 -11.97772 velocity [A/ps] : 0.01083 -0.01619 -0.00503 ang. mom. [amu A/ps] : 30385.44510 -56568.63566 -15959.84168 kin. ener. [Kcal/mol] : 0.11886 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30715 -5.98199 -11.97772 velocity [A/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)=-12913.659 E(kin)=1419.273 temperature=96.836 | | Etotal =-14332.932 grad(E)=2.164 E(BOND)=341.714 E(ANGL)=228.361 | | E(DIHE)=640.087 E(IMPR)=92.137 E(VDW )=719.384 E(ELEC)=-16365.957 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=9.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11550.186 E(kin)=1294.378 temperature=88.314 | | Etotal =-12844.564 grad(E)=16.224 E(BOND)=826.045 E(ANGL)=544.011 | | E(DIHE)=634.807 E(IMPR)=117.055 E(VDW )=667.124 E(ELEC)=-16150.327 | | E(HARM)=499.827 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=12.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12056.160 E(kin)=1246.099 temperature=85.020 | | Etotal =-13302.259 grad(E)=13.301 E(BOND)=624.301 E(ANGL)=442.258 | | E(DIHE)=637.958 E(IMPR)=105.614 E(VDW )=733.930 E(ELEC)=-16236.068 | | E(HARM)=375.069 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=11.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=428.436 E(kin)=148.763 temperature=10.150 | | Etotal =344.786 grad(E)=2.286 E(BOND)=80.389 E(ANGL)=71.842 | | E(DIHE)=2.258 E(IMPR)=6.521 E(VDW )=40.758 E(ELEC)=97.569 | | E(HARM)=172.926 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=0.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11725.901 E(kin)=1461.574 temperature=99.722 | | Etotal =-13187.475 grad(E)=15.428 E(BOND)=618.395 E(ANGL)=542.463 | | E(DIHE)=629.194 E(IMPR)=116.066 E(VDW )=821.600 E(ELEC)=-16422.381 | | E(HARM)=487.672 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=15.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11621.172 E(kin)=1500.750 temperature=102.395 | | Etotal =-13121.922 grad(E)=14.476 E(BOND)=661.425 E(ANGL)=517.845 | | E(DIHE)=631.574 E(IMPR)=122.409 E(VDW )=743.755 E(ELEC)=-16326.019 | | E(HARM)=509.284 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=13.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.527 E(kin)=101.152 temperature=6.901 | | Etotal =114.181 grad(E)=1.495 E(BOND)=71.620 E(ANGL)=51.086 | | E(DIHE)=3.918 E(IMPR)=3.952 E(VDW )=45.988 E(ELEC)=110.761 | | E(HARM)=16.988 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=1.232 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11838.666 E(kin)=1373.425 temperature=93.707 | | Etotal =-13212.090 grad(E)=13.888 E(BOND)=642.863 E(ANGL)=480.052 | | E(DIHE)=634.766 E(IMPR)=114.011 E(VDW )=738.843 E(ELEC)=-16281.043 | | E(HARM)=442.176 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=12.728 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=375.305 E(kin)=179.980 temperature=12.280 | | Etotal =272.191 grad(E)=2.019 E(BOND)=78.361 E(ANGL)=72.896 | | E(DIHE)=4.518 E(IMPR)=9.979 E(VDW )=43.729 E(ELEC)=113.651 | | E(HARM)=139.998 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=1.634 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11713.011 E(kin)=1535.429 temperature=104.761 | | Etotal =-13248.440 grad(E)=13.371 E(BOND)=605.794 E(ANGL)=454.056 | | E(DIHE)=637.279 E(IMPR)=114.083 E(VDW )=714.350 E(ELEC)=-16256.852 | | E(HARM)=466.689 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=13.173 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11722.982 E(kin)=1465.479 temperature=99.988 | | Etotal =-13188.461 grad(E)=14.163 E(BOND)=646.532 E(ANGL)=491.854 | | E(DIHE)=631.897 E(IMPR)=111.281 E(VDW )=761.175 E(ELEC)=-16306.819 | | E(HARM)=458.994 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=13.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.989 E(kin)=82.498 temperature=5.629 | | Etotal =78.921 grad(E)=1.202 E(BOND)=62.881 E(ANGL)=34.267 | | E(DIHE)=2.990 E(IMPR)=1.556 E(VDW )=34.631 E(ELEC)=41.797 | | E(HARM)=11.018 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=1.501 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11800.104 E(kin)=1404.109 temperature=95.801 | | Etotal =-13204.214 grad(E)=13.980 E(BOND)=644.086 E(ANGL)=483.986 | | E(DIHE)=633.810 E(IMPR)=113.101 E(VDW )=746.287 E(ELEC)=-16289.635 | | E(HARM)=447.782 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=13.019 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=311.341 E(kin)=160.458 temperature=10.948 | | Etotal =227.139 grad(E)=1.793 E(BOND)=73.584 E(ANGL)=62.968 | | E(DIHE)=4.291 E(IMPR)=8.298 E(VDW )=42.254 E(ELEC)=96.649 | | E(HARM)=114.759 E(CDIH)=1.024 E(NCS )=0.000 E(NOE )=1.644 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11769.751 E(kin)=1409.495 temperature=96.168 | | Etotal =-13179.247 grad(E)=14.654 E(BOND)=681.614 E(ANGL)=483.106 | | E(DIHE)=647.481 E(IMPR)=110.595 E(VDW )=759.963 E(ELEC)=-16314.501 | | E(HARM)=435.722 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=12.403 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11750.383 E(kin)=1473.823 temperature=100.557 | | Etotal =-13224.207 grad(E)=14.150 E(BOND)=639.404 E(ANGL)=471.836 | | E(DIHE)=643.147 E(IMPR)=114.616 E(VDW )=742.093 E(ELEC)=-16303.276 | | E(HARM)=453.085 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=11.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.635 E(kin)=60.934 temperature=4.157 | | Etotal =56.896 grad(E)=0.712 E(BOND)=49.710 E(ANGL)=22.230 | | E(DIHE)=2.813 E(IMPR)=2.254 E(VDW )=19.033 E(ELEC)=18.326 | | E(HARM)=10.967 E(CDIH)=0.691 E(NCS )=0.000 E(NOE )=1.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11787.674 E(kin)=1421.538 temperature=96.990 | | Etotal =-13209.212 grad(E)=14.022 E(BOND)=642.915 E(ANGL)=480.948 | | E(DIHE)=636.144 E(IMPR)=113.480 E(VDW )=745.238 E(ELEC)=-16293.045 | | E(HARM)=449.108 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=12.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=270.573 E(kin)=145.429 temperature=9.922 | | Etotal =198.943 grad(E)=1.595 E(BOND)=68.431 E(ANGL)=55.901 | | E(DIHE)=5.669 E(IMPR)=7.303 E(VDW )=37.854 E(ELEC)=84.408 | | E(HARM)=99.562 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=1.816 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30482 -5.98010 -11.97450 velocity [A/ps] : -0.02821 -0.01619 0.01383 ang. mom. [amu A/ps] : 9321.27094 114252.04994 15596.76401 kin. ener. [Kcal/mol] : 0.36707 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: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1929 atoms have been selected out of 4917 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30482 -5.98010 -11.97450 velocity [A/ps] : 0.02465 0.02450 0.01606 ang. mom. [amu A/ps] : 62531.32597-154860.40850 227144.72527 kin. ener. [Kcal/mol] : 0.43068 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30482 -5.98010 -11.97450 velocity [A/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)=-10661.097 E(kin)=2953.871 temperature=201.540 | | Etotal =-13614.969 grad(E)=14.400 E(BOND)=681.614 E(ANGL)=483.106 | | E(DIHE)=647.481 E(IMPR)=110.595 E(VDW )=759.963 E(ELEC)=-16314.501 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=12.403 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8767.772 E(kin)=2773.174 temperature=189.211 | | Etotal =-11540.946 grad(E)=23.614 E(BOND)=1262.419 E(ANGL)=852.075 | | E(DIHE)=633.036 E(IMPR)=144.457 E(VDW )=674.783 E(ELEC)=-15994.671 | | E(HARM)=868.635 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=15.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9507.780 E(kin)=2622.302 temperature=178.917 | | Etotal =-12130.082 grad(E)=21.324 E(BOND)=1063.609 E(ANGL)=751.317 | | E(DIHE)=641.120 E(IMPR)=124.687 E(VDW )=793.117 E(ELEC)=-16207.024 | | E(HARM)=683.707 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=14.244 | | 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)=609.828 E(kin)=180.837 temperature=12.338 | | Etotal =506.338 grad(E)=1.837 E(BOND)=102.385 E(ANGL)=88.739 | | E(DIHE)=5.378 E(IMPR)=10.118 E(VDW )=77.307 E(ELEC)=137.262 | | E(HARM)=294.345 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=1.291 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8834.183 E(kin)=2922.733 temperature=199.415 | | Etotal =-11756.917 grad(E)=23.901 E(BOND)=1136.664 E(ANGL)=876.356 | | E(DIHE)=629.202 E(IMPR)=134.996 E(VDW )=862.271 E(ELEC)=-16205.317 | | E(HARM)=784.282 E(CDIH)=6.364 E(NCS )=0.000 E(NOE )=18.266 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8768.157 E(kin)=2947.964 temperature=201.137 | | Etotal =-11716.121 grad(E)=22.819 E(BOND)=1154.754 E(ANGL)=846.753 | | E(DIHE)=627.128 E(IMPR)=142.279 E(VDW )=761.059 E(ELEC)=-16091.701 | | E(HARM)=821.184 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=16.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.574 E(kin)=103.019 temperature=7.029 | | Etotal =106.530 grad(E)=1.103 E(BOND)=63.861 E(ANGL)=58.026 | | E(DIHE)=2.025 E(IMPR)=2.958 E(VDW )=49.771 E(ELEC)=65.855 | | E(HARM)=24.334 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=0.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9137.969 E(kin)=2785.133 temperature=190.027 | | Etotal =-11923.101 grad(E)=22.071 E(BOND)=1109.181 E(ANGL)=799.035 | | E(DIHE)=634.124 E(IMPR)=133.483 E(VDW )=777.088 E(ELEC)=-16149.363 | | E(HARM)=752.446 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=15.410 | | 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 100 steps ----------------------- | E(kin)+E(total)=568.431 E(kin)=219.480 temperature=14.975 | | Etotal =420.362 grad(E)=1.689 E(BOND)=96.733 E(ANGL)=88.870 | | E(DIHE)=8.091 E(IMPR)=11.529 E(VDW )=66.961 E(ELEC)=122.122 | | E(HARM)=219.865 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=1.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8803.622 E(kin)=2966.066 temperature=202.372 | | Etotal =-11769.688 grad(E)=22.403 E(BOND)=1135.910 E(ANGL)=805.570 | | E(DIHE)=640.138 E(IMPR)=133.243 E(VDW )=744.138 E(ELEC)=-16052.654 | | E(HARM)=800.637 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=15.687 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8834.700 E(kin)=2925.948 temperature=199.634 | | Etotal =-11760.648 grad(E)=22.636 E(BOND)=1142.179 E(ANGL)=829.162 | | E(DIHE)=632.507 E(IMPR)=127.989 E(VDW )=816.626 E(ELEC)=-16126.089 | | E(HARM)=793.337 E(CDIH)=6.441 E(NCS )=0.000 E(NOE )=17.200 | | 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)=18.652 E(kin)=80.849 temperature=5.516 | | Etotal =81.069 grad(E)=0.899 E(BOND)=58.486 E(ANGL)=42.226 | | E(DIHE)=4.385 E(IMPR)=2.562 E(VDW )=32.137 E(ELEC)=50.478 | | E(HARM)=8.493 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=4.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9036.879 E(kin)=2832.071 temperature=193.229 | | Etotal =-11868.950 grad(E)=22.260 E(BOND)=1120.180 E(ANGL)=809.077 | | E(DIHE)=633.585 E(IMPR)=131.652 E(VDW )=790.267 E(ELEC)=-16141.605 | | E(HARM)=766.076 E(CDIH)=5.810 E(NCS )=0.000 E(NOE )=16.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=485.760 E(kin)=196.722 temperature=13.422 | | Etotal =354.765 grad(E)=1.498 E(BOND)=87.295 E(ANGL)=77.854 | | E(DIHE)=7.115 E(IMPR)=9.875 E(VDW )=60.670 E(ELEC)=104.461 | | E(HARM)=180.617 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=2.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8919.626 E(kin)=3037.665 temperature=207.257 | | Etotal =-11957.290 grad(E)=21.410 E(BOND)=1112.047 E(ANGL)=780.607 | | E(DIHE)=653.730 E(IMPR)=123.983 E(VDW )=803.465 E(ELEC)=-16180.913 | | E(HARM)=730.098 E(CDIH)=5.994 E(NCS )=0.000 E(NOE )=13.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8849.132 E(kin)=2952.576 temperature=201.451 | | Etotal =-11801.708 grad(E)=22.557 E(BOND)=1141.339 E(ANGL)=823.088 | | E(DIHE)=647.054 E(IMPR)=130.597 E(VDW )=765.660 E(ELEC)=-16106.094 | | E(HARM)=775.894 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=15.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.664 E(kin)=62.739 temperature=4.281 | | Etotal =71.893 grad(E)=0.693 E(BOND)=45.047 E(ANGL)=29.461 | | E(DIHE)=3.667 E(IMPR)=2.536 E(VDW )=30.698 E(ELEC)=52.432 | | E(HARM)=23.368 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=2.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8989.942 E(kin)=2862.198 temperature=195.285 | | Etotal =-11852.140 grad(E)=22.334 E(BOND)=1125.470 E(ANGL)=812.580 | | E(DIHE)=636.953 E(IMPR)=131.388 E(VDW )=784.115 E(ELEC)=-16132.727 | | E(HARM)=768.530 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=15.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=428.721 E(kin)=180.918 temperature=12.344 | | Etotal =310.699 grad(E)=1.349 E(BOND)=79.414 E(ANGL)=69.280 | | E(DIHE)=8.680 E(IMPR)=8.657 E(VDW )=55.765 E(ELEC)=95.435 | | E(HARM)=156.913 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=2.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30598 -5.98105 -11.97687 velocity [A/ps] : 0.03453 0.04724 0.00078 ang. mom. [amu A/ps] :-137324.87802 8930.89220-176633.19716 kin. ener. [Kcal/mol] : 1.00626 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: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1929 atoms have been selected out of 4917 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30598 -5.98105 -11.97687 velocity [A/ps] : -0.04377 0.02071 -0.01904 ang. mom. [amu A/ps] : 82301.34207 132022.11027 70049.37274 kin. ener. [Kcal/mol] : 0.79524 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30598 -5.98105 -11.97687 velocity [A/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)=-8272.855 E(kin)=4414.533 temperature=301.199 | | Etotal =-12687.389 grad(E)=20.985 E(BOND)=1112.047 E(ANGL)=780.607 | | E(DIHE)=653.730 E(IMPR)=123.983 E(VDW )=803.465 E(ELEC)=-16180.913 | | E(HARM)=0.000 E(CDIH)=5.994 E(NCS )=0.000 E(NOE )=13.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5798.214 E(kin)=4238.425 temperature=289.183 | | Etotal =-10036.639 grad(E)=29.378 E(BOND)=1725.431 E(ANGL)=1251.367 | | E(DIHE)=650.431 E(IMPR)=150.752 E(VDW )=663.682 E(ELEC)=-15714.385 | | E(HARM)=1207.744 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=22.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6786.030 E(kin)=3992.055 temperature=272.374 | | Etotal =-10778.085 grad(E)=27.073 E(BOND)=1518.380 E(ANGL)=1098.731 | | E(DIHE)=650.774 E(IMPR)=136.356 E(VDW )=826.392 E(ELEC)=-15990.639 | | E(HARM)=956.159 E(CDIH)=6.445 E(NCS )=0.000 E(NOE )=19.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=817.650 E(kin)=224.555 temperature=15.321 | | Etotal =691.695 grad(E)=1.756 E(BOND)=128.115 E(ANGL)=109.934 | | E(DIHE)=2.286 E(IMPR)=9.709 E(VDW )=79.512 E(ELEC)=157.290 | | E(HARM)=405.337 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=2.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5850.972 E(kin)=4410.142 temperature=300.899 | | Etotal =-10261.113 grad(E)=29.409 E(BOND)=1651.620 E(ANGL)=1258.682 | | E(DIHE)=631.738 E(IMPR)=149.006 E(VDW )=910.997 E(ELEC)=-16025.661 | | E(HARM)=1133.924 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=23.928 | | 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)=-5793.306 E(kin)=4410.381 temperature=300.916 | | Etotal =-10203.687 grad(E)=28.741 E(BOND)=1648.103 E(ANGL)=1207.755 | | E(DIHE)=642.244 E(IMPR)=148.112 E(VDW )=742.153 E(ELEC)=-15791.445 | | E(HARM)=1166.922 E(CDIH)=8.360 E(NCS )=0.000 E(NOE )=24.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.957 E(kin)=73.466 temperature=5.012 | | Etotal =77.257 grad(E)=0.561 E(BOND)=67.958 E(ANGL)=54.693 | | E(DIHE)=4.318 E(IMPR)=3.871 E(VDW )=83.540 E(ELEC)=126.482 | | E(HARM)=22.788 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=3.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6289.668 E(kin)=4201.218 temperature=286.645 | | Etotal =-10490.886 grad(E)=27.907 E(BOND)=1583.242 E(ANGL)=1153.243 | | E(DIHE)=646.509 E(IMPR)=142.234 E(VDW )=784.272 E(ELEC)=-15891.042 | | E(HARM)=1061.540 E(CDIH)=7.403 E(NCS )=0.000 E(NOE )=21.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=762.163 E(kin)=267.695 temperature=18.265 | | Etotal =569.814 grad(E)=1.548 E(BOND)=121.338 E(ANGL)=102.518 | | E(DIHE)=5.489 E(IMPR)=9.443 E(VDW )=91.786 E(ELEC)=174.036 | | E(HARM)=305.800 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=4.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5869.766 E(kin)=4334.305 temperature=295.725 | | Etotal =-10204.071 grad(E)=28.607 E(BOND)=1677.381 E(ANGL)=1168.219 | | E(DIHE)=643.172 E(IMPR)=142.103 E(VDW )=795.468 E(ELEC)=-15828.228 | | E(HARM)=1172.700 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=20.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5918.163 E(kin)=4396.552 temperature=299.972 | | Etotal =-10314.714 grad(E)=28.519 E(BOND)=1634.684 E(ANGL)=1176.859 | | E(DIHE)=635.332 E(IMPR)=143.472 E(VDW )=839.260 E(ELEC)=-15892.145 | | E(HARM)=1122.634 E(CDIH)=7.582 E(NCS )=0.000 E(NOE )=17.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.304 E(kin)=76.302 temperature=5.206 | | Etotal =79.891 grad(E)=0.740 E(BOND)=40.722 E(ANGL)=41.318 | | E(DIHE)=6.333 E(IMPR)=3.622 E(VDW )=43.930 E(ELEC)=49.715 | | E(HARM)=28.125 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=3.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6165.833 E(kin)=4266.329 temperature=291.087 | | Etotal =-10432.162 grad(E)=28.111 E(BOND)=1600.389 E(ANGL)=1161.115 | | E(DIHE)=642.784 E(IMPR)=142.647 E(VDW )=802.601 E(ELEC)=-15891.410 | | E(HARM)=1081.905 E(CDIH)=7.462 E(NCS )=0.000 E(NOE )=20.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=646.669 E(kin)=241.233 temperature=16.459 | | Etotal =474.851 grad(E)=1.365 E(BOND)=104.671 E(ANGL)=87.748 | | E(DIHE)=7.824 E(IMPR)=8.010 E(VDW )=83.256 E(ELEC)=144.970 | | E(HARM)=251.864 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=4.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5986.139 E(kin)=4507.110 temperature=307.516 | | Etotal =-10493.249 grad(E)=27.794 E(BOND)=1608.162 E(ANGL)=1144.153 | | E(DIHE)=658.884 E(IMPR)=133.566 E(VDW )=833.366 E(ELEC)=-15930.593 | | E(HARM)=1030.004 E(CDIH)=8.433 E(NCS )=0.000 E(NOE )=20.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5887.538 E(kin)=4421.438 temperature=301.670 | | Etotal =-10308.976 grad(E)=28.543 E(BOND)=1631.042 E(ANGL)=1186.094 | | E(DIHE)=653.210 E(IMPR)=141.473 E(VDW )=782.293 E(ELEC)=-15855.817 | | E(HARM)=1125.877 E(CDIH)=7.379 E(NCS )=0.000 E(NOE )=19.473 | | 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)=44.824 E(kin)=58.587 temperature=3.997 | | Etotal =83.547 grad(E)=0.554 E(BOND)=50.283 E(ANGL)=42.132 | | E(DIHE)=6.216 E(IMPR)=3.805 E(VDW )=34.128 E(ELEC)=43.928 | | E(HARM)=57.006 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=2.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6096.259 E(kin)=4305.106 temperature=293.733 | | Etotal =-10401.365 grad(E)=28.219 E(BOND)=1608.052 E(ANGL)=1167.360 | | E(DIHE)=645.390 E(IMPR)=142.353 E(VDW )=797.524 E(ELEC)=-15882.511 | | E(HARM)=1092.898 E(CDIH)=7.442 E(NCS )=0.000 E(NOE )=20.127 | | 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 200 steps ----------------------- | E(kin)+E(total)=573.288 E(kin)=221.391 temperature=15.105 | | Etotal =416.777 grad(E)=1.228 E(BOND)=95.002 E(ANGL)=79.596 | | E(DIHE)=8.715 E(IMPR)=7.211 E(VDW )=74.614 E(ELEC)=128.383 | | E(HARM)=220.798 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=3.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30350 -5.98034 -11.97270 velocity [A/ps] : 0.00844 -0.02088 -0.03794 ang. mom. [amu A/ps] :-161818.48351-101775.70978 102671.93601 kin. ener. [Kcal/mol] : 0.57187 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: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1929 atoms have been selected out of 4917 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30350 -5.98034 -11.97270 velocity [A/ps] : 0.03812 0.01563 0.01659 ang. mom. [amu A/ps] : -87310.23155 81153.92060 169165.55784 kin. ener. [Kcal/mol] : 0.57974 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30350 -5.98034 -11.97270 velocity [A/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)=-5719.288 E(kin)=5803.965 temperature=395.999 | | Etotal =-11523.253 grad(E)=27.320 E(BOND)=1608.162 E(ANGL)=1144.153 | | E(DIHE)=658.884 E(IMPR)=133.566 E(VDW )=833.366 E(ELEC)=-15930.593 | | E(HARM)=0.000 E(CDIH)=8.433 E(NCS )=0.000 E(NOE )=20.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2767.270 E(kin)=5717.755 temperature=390.117 | | Etotal =-8485.025 grad(E)=34.047 E(BOND)=2172.476 E(ANGL)=1621.078 | | E(DIHE)=648.131 E(IMPR)=156.183 E(VDW )=636.595 E(ELEC)=-15328.808 | | E(HARM)=1580.633 E(CDIH)=8.846 E(NCS )=0.000 E(NOE )=19.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4031.383 E(kin)=5379.992 temperature=367.071 | | Etotal =-9411.375 grad(E)=32.284 E(BOND)=1986.790 E(ANGL)=1455.742 | | E(DIHE)=652.314 E(IMPR)=147.255 E(VDW )=797.853 E(ELEC)=-15698.984 | | E(HARM)=1214.449 E(CDIH)=9.793 E(NCS )=0.000 E(NOE )=23.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=974.692 E(kin)=235.991 temperature=16.101 | | Etotal =867.596 grad(E)=1.863 E(BOND)=151.414 E(ANGL)=130.357 | | E(DIHE)=5.644 E(IMPR)=7.000 E(VDW )=109.594 E(ELEC)=225.047 | | E(HARM)=530.776 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=3.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2841.085 E(kin)=5747.836 temperature=392.169 | | Etotal =-8588.921 grad(E)=35.338 E(BOND)=2248.110 E(ANGL)=1694.848 | | E(DIHE)=638.709 E(IMPR)=175.780 E(VDW )=906.675 E(ELEC)=-15762.547 | | E(HARM)=1482.467 E(CDIH)=10.309 E(NCS )=0.000 E(NOE )=16.728 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2800.995 E(kin)=5878.573 temperature=401.089 | | Etotal =-8679.569 grad(E)=34.095 E(BOND)=2173.312 E(ANGL)=1589.506 | | E(DIHE)=644.324 E(IMPR)=160.609 E(VDW )=778.487 E(ELEC)=-15520.204 | | E(HARM)=1459.901 E(CDIH)=11.087 E(NCS )=0.000 E(NOE )=23.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.357 E(kin)=116.935 temperature=7.978 | | Etotal =128.611 grad(E)=1.104 E(BOND)=60.626 E(ANGL)=84.657 | | E(DIHE)=6.746 E(IMPR)=6.998 E(VDW )=80.510 E(ELEC)=118.911 | | E(HARM)=31.946 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=5.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3416.189 E(kin)=5629.283 temperature=384.080 | | Etotal =-9045.472 grad(E)=33.190 E(BOND)=2080.051 E(ANGL)=1522.624 | | E(DIHE)=648.319 E(IMPR)=153.932 E(VDW )=788.170 E(ELEC)=-15609.594 | | E(HARM)=1337.175 E(CDIH)=10.440 E(NCS )=0.000 E(NOE )=23.411 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=924.758 E(kin)=311.173 temperature=21.231 | | Etotal =720.081 grad(E)=1.779 E(BOND)=148.319 E(ANGL)=128.659 | | E(DIHE)=7.392 E(IMPR)=9.673 E(VDW )=96.645 E(ELEC)=200.957 | | E(HARM)=395.517 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=4.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2913.902 E(kin)=5869.061 temperature=400.440 | | Etotal =-8782.963 grad(E)=33.803 E(BOND)=2133.750 E(ANGL)=1613.226 | | E(DIHE)=645.638 E(IMPR)=158.536 E(VDW )=727.021 E(ELEC)=-15521.541 | | E(HARM)=1431.799 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=22.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2920.915 E(kin)=5875.303 temperature=400.866 | | Etotal =-8796.218 grad(E)=33.870 E(BOND)=2147.166 E(ANGL)=1577.372 | | E(DIHE)=641.938 E(IMPR)=155.444 E(VDW )=837.852 E(ELEC)=-15642.804 | | E(HARM)=1451.332 E(CDIH)=11.128 E(NCS )=0.000 E(NOE )=24.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.359 E(kin)=93.798 temperature=6.400 | | Etotal =95.257 grad(E)=0.915 E(BOND)=47.708 E(ANGL)=72.299 | | E(DIHE)=1.864 E(IMPR)=7.075 E(VDW )=52.587 E(ELEC)=56.393 | | E(HARM)=15.380 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=5.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3251.098 E(kin)=5711.290 temperature=389.675 | | Etotal =-8962.387 grad(E)=33.416 E(BOND)=2102.423 E(ANGL)=1540.873 | | E(DIHE)=646.192 E(IMPR)=154.436 E(VDW )=804.731 E(ELEC)=-15620.664 | | E(HARM)=1375.228 E(CDIH)=10.669 E(NCS )=0.000 E(NOE )=23.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=790.645 E(kin)=284.491 temperature=19.411 | | Etotal =602.087 grad(E)=1.579 E(BOND)=128.162 E(ANGL)=115.948 | | E(DIHE)=6.829 E(IMPR)=8.920 E(VDW )=87.733 E(ELEC)=168.010 | | E(HARM)=327.512 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=4.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3028.826 E(kin)=6048.861 temperature=412.708 | | Etotal =-9077.686 grad(E)=32.641 E(BOND)=2071.013 E(ANGL)=1437.164 | | E(DIHE)=661.838 E(IMPR)=155.480 E(VDW )=854.841 E(ELEC)=-15587.656 | | E(HARM)=1299.346 E(CDIH)=11.772 E(NCS )=0.000 E(NOE )=18.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2951.261 E(kin)=5886.724 temperature=401.645 | | Etotal =-8837.985 grad(E)=33.773 E(BOND)=2129.526 E(ANGL)=1555.405 | | E(DIHE)=650.922 E(IMPR)=150.984 E(VDW )=797.301 E(ELEC)=-15564.220 | | E(HARM)=1409.829 E(CDIH)=10.195 E(NCS )=0.000 E(NOE )=22.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.229 E(kin)=78.954 temperature=5.387 | | Etotal =89.415 grad(E)=0.775 E(BOND)=52.524 E(ANGL)=66.550 | | E(DIHE)=4.602 E(IMPR)=3.521 E(VDW )=45.010 E(ELEC)=42.772 | | E(HARM)=69.105 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=4.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3176.139 E(kin)=5755.148 temperature=392.668 | | Etotal =-8931.287 grad(E)=33.505 E(BOND)=2109.198 E(ANGL)=1544.506 | | E(DIHE)=647.374 E(IMPR)=153.573 E(VDW )=802.873 E(ELEC)=-15606.553 | | E(HARM)=1383.878 E(CDIH)=10.551 E(NCS )=0.000 E(NOE )=23.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=697.024 E(kin)=260.827 temperature=17.796 | | Etotal =526.101 grad(E)=1.429 E(BOND)=114.658 E(ANGL)=105.970 | | E(DIHE)=6.668 E(IMPR)=8.063 E(VDW )=79.307 E(ELEC)=149.082 | | E(HARM)=286.123 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=4.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.29793 -5.97881 -11.97544 velocity [A/ps] : -0.01928 0.03685 0.00196 ang. mom. [amu A/ps] : 126642.49221 255162.65888 345545.04076 kin. ener. [Kcal/mol] : 0.50931 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: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1929 atoms have been selected out of 4917 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.29793 -5.97881 -11.97544 velocity [A/ps] : -0.00341 -0.04865 0.02127 ang. mom. [amu A/ps] : 59152.59052 104458.62637 13521.35197 kin. ener. [Kcal/mol] : 0.83182 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.29793 -5.97881 -11.97544 velocity [A/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)=-3081.236 E(kin)=7295.797 temperature=497.785 | | Etotal =-10377.032 grad(E)=32.140 E(BOND)=2071.013 E(ANGL)=1437.164 | | E(DIHE)=661.838 E(IMPR)=155.480 E(VDW )=854.841 E(ELEC)=-15587.656 | | E(HARM)=0.000 E(CDIH)=11.772 E(NCS )=0.000 E(NOE )=18.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=301.976 E(kin)=7135.675 temperature=486.860 | | Etotal =-6833.698 grad(E)=38.488 E(BOND)=2715.881 E(ANGL)=1933.312 | | E(DIHE)=646.071 E(IMPR)=190.033 E(VDW )=644.427 E(ELEC)=-14948.478 | | E(HARM)=1951.129 E(CDIH)=9.686 E(NCS )=0.000 E(NOE )=24.240 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1212.375 E(kin)=6771.399 temperature=462.006 | | Etotal =-7983.775 grad(E)=36.529 E(BOND)=2455.632 E(ANGL)=1774.473 | | E(DIHE)=650.962 E(IMPR)=165.122 E(VDW )=786.358 E(ELEC)=-15305.266 | | E(HARM)=1452.416 E(CDIH)=10.724 E(NCS )=0.000 E(NOE )=25.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1132.451 E(kin)=243.439 temperature=16.610 | | Etotal =1039.259 grad(E)=1.690 E(BOND)=168.562 E(ANGL)=128.766 | | E(DIHE)=4.031 E(IMPR)=11.087 E(VDW )=121.351 E(ELEC)=254.476 | | E(HARM)=653.501 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=6.200 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=198.157 E(kin)=7283.650 temperature=496.956 | | Etotal =-7085.493 grad(E)=39.573 E(BOND)=2673.662 E(ANGL)=2007.770 | | E(DIHE)=635.906 E(IMPR)=182.749 E(VDW )=865.397 E(ELEC)=-15273.006 | | E(HARM)=1779.475 E(CDIH)=11.898 E(NCS )=0.000 E(NOE )=30.656 | | 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 50 steps ----------------------------- | E(kin)+E(total)=331.964 E(kin)=7352.350 temperature=501.643 | | Etotal =-7020.387 grad(E)=38.660 E(BOND)=2685.688 E(ANGL)=1934.475 | | E(DIHE)=637.376 E(IMPR)=184.844 E(VDW )=762.438 E(ELEC)=-15088.810 | | E(HARM)=1825.080 E(CDIH)=11.739 E(NCS )=0.000 E(NOE )=26.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.697 E(kin)=114.258 temperature=7.796 | | Etotal =149.859 grad(E)=0.774 E(BOND)=72.597 E(ANGL)=70.010 | | E(DIHE)=3.029 E(IMPR)=3.530 E(VDW )=66.328 E(ELEC)=101.606 | | E(HARM)=62.101 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=3.501 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-440.206 E(kin)=7061.875 temperature=481.825 | | Etotal =-7502.081 grad(E)=37.594 E(BOND)=2570.660 E(ANGL)=1854.474 | | E(DIHE)=644.169 E(IMPR)=174.983 E(VDW )=774.398 E(ELEC)=-15197.038 | | E(HARM)=1638.748 E(CDIH)=11.232 E(NCS )=0.000 E(NOE )=26.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1114.065 E(kin)=347.181 temperature=23.688 | | Etotal =885.035 grad(E)=1.692 E(BOND)=173.416 E(ANGL)=130.925 | | E(DIHE)=7.672 E(IMPR)=12.843 E(VDW )=98.518 E(ELEC)=221.933 | | E(HARM)=500.180 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=5.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=53.114 E(kin)=7225.057 temperature=492.958 | | Etotal =-7171.943 grad(E)=38.290 E(BOND)=2565.265 E(ANGL)=1970.676 | | E(DIHE)=651.464 E(IMPR)=184.946 E(VDW )=766.111 E(ELEC)=-15081.534 | | E(HARM)=1730.230 E(CDIH)=17.297 E(NCS )=0.000 E(NOE )=23.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=71.285 E(kin)=7348.060 temperature=501.351 | | Etotal =-7276.774 grad(E)=38.210 E(BOND)=2634.989 E(ANGL)=1924.515 | | E(DIHE)=639.820 E(IMPR)=168.591 E(VDW )=811.718 E(ELEC)=-15232.527 | | E(HARM)=1735.930 E(CDIH)=13.415 E(NCS )=0.000 E(NOE )=26.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.447 E(kin)=85.573 temperature=5.839 | | Etotal =84.510 grad(E)=0.566 E(BOND)=61.444 E(ANGL)=58.229 | | E(DIHE)=6.132 E(IMPR)=9.374 E(VDW )=48.341 E(ELEC)=69.060 | | E(HARM)=20.627 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=3.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-269.709 E(kin)=7157.270 temperature=488.333 | | Etotal =-7426.979 grad(E)=37.800 E(BOND)=2592.103 E(ANGL)=1877.821 | | E(DIHE)=642.719 E(IMPR)=172.852 E(VDW )=786.838 E(ELEC)=-15208.868 | | E(HARM)=1671.142 E(CDIH)=11.960 E(NCS )=0.000 E(NOE )=26.453 | | 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 150 steps ----------------------- | E(kin)+E(total)=941.551 E(kin)=317.802 temperature=21.683 | | Etotal =732.020 grad(E)=1.449 E(BOND)=149.087 E(ANGL)=116.824 | | E(DIHE)=7.482 E(IMPR)=12.179 E(VDW )=86.943 E(ELEC)=186.295 | | E(HARM)=411.129 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=4.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=47.731 E(kin)=7457.533 temperature=508.820 | | Etotal =-7409.802 grad(E)=37.541 E(BOND)=2607.492 E(ANGL)=1808.969 | | E(DIHE)=668.807 E(IMPR)=167.643 E(VDW )=740.016 E(ELEC)=-15085.836 | | E(HARM)=1644.086 E(CDIH)=12.998 E(NCS )=0.000 E(NOE )=26.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=91.351 E(kin)=7334.873 temperature=500.451 | | Etotal =-7243.521 grad(E)=38.203 E(BOND)=2623.635 E(ANGL)=1904.928 | | E(DIHE)=660.607 E(IMPR)=177.619 E(VDW )=763.767 E(ELEC)=-15141.793 | | E(HARM)=1727.041 E(CDIH)=15.421 E(NCS )=0.000 E(NOE )=25.252 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.737 E(kin)=80.575 temperature=5.498 | | Etotal =86.754 grad(E)=0.516 E(BOND)=58.789 E(ANGL)=53.541 | | E(DIHE)=6.239 E(IMPR)=6.737 E(VDW )=19.946 E(ELEC)=70.986 | | E(HARM)=42.804 E(CDIH)=3.980 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-179.444 E(kin)=7201.671 temperature=491.363 | | Etotal =-7381.114 grad(E)=37.900 E(BOND)=2599.986 E(ANGL)=1884.598 | | E(DIHE)=647.191 E(IMPR)=174.044 E(VDW )=781.071 E(ELEC)=-15192.099 | | E(HARM)=1685.117 E(CDIH)=12.825 E(NCS )=0.000 E(NOE )=26.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=830.442 E(kin)=288.593 temperature=19.690 | | Etotal =640.376 grad(E)=1.293 E(BOND)=133.119 E(ANGL)=105.310 | | E(DIHE)=10.569 E(IMPR)=11.263 E(VDW )=76.606 E(ELEC)=167.728 | | E(HARM)=357.511 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=4.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/ps] : 0.01796 0.01504 0.02461 ang. mom. [amu A/ps] : 27839.41691-217242.30327 42232.48604 kin. ener. [Kcal/mol] : 0.33906 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: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4917 SELRPN: 0 atoms have been selected out of 4917 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/ps] : -0.05130 -0.03396 0.03787 ang. mom. [amu A/ps] : 46124.15110 -21193.19751 -18678.98739 kin. ener. [Kcal/mol] : 1.53346 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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 12637 exclusions, 4287 interactions(1-4) and 8350 GB exclusions NBONDS: found 473594 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)=-330.404 E(kin)=7385.869 temperature=503.930 | | Etotal =-7716.273 grad(E)=37.115 E(BOND)=2607.492 E(ANGL)=1808.969 | | E(DIHE)=2006.422 E(IMPR)=167.643 E(VDW )=740.016 E(ELEC)=-15085.836 | | E(HARM)=0.000 E(CDIH)=12.998 E(NCS )=0.000 E(NOE )=26.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-259.906 E(kin)=7365.801 temperature=502.561 | | Etotal =-7625.707 grad(E)=37.318 E(BOND)=2545.299 E(ANGL)=2043.024 | | E(DIHE)=1675.245 E(IMPR)=209.841 E(VDW )=566.911 E(ELEC)=-14700.020 | | E(HARM)=0.000 E(CDIH)=13.148 E(NCS )=0.000 E(NOE )=20.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-226.133 E(kin)=7320.314 temperature=499.458 | | Etotal =-7546.447 grad(E)=37.437 E(BOND)=2538.984 E(ANGL)=1976.734 | | E(DIHE)=1813.985 E(IMPR)=192.919 E(VDW )=797.432 E(ELEC)=-14909.952 | | E(HARM)=0.000 E(CDIH)=14.920 E(NCS )=0.000 E(NOE )=28.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.945 E(kin)=103.178 temperature=7.040 | | Etotal =130.579 grad(E)=0.473 E(BOND)=72.316 E(ANGL)=87.482 | | E(DIHE)=88.827 E(IMPR)=16.406 E(VDW )=135.459 E(ELEC)=162.352 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=3.868 | | 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 474977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-544.661 E(kin)=7301.145 temperature=498.150 | | Etotal =-7845.806 grad(E)=37.490 E(BOND)=2489.216 E(ANGL)=2110.666 | | E(DIHE)=1575.560 E(IMPR)=201.272 E(VDW )=343.587 E(ELEC)=-14609.020 | | E(HARM)=0.000 E(CDIH)=11.281 E(NCS )=0.000 E(NOE )=31.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-459.975 E(kin)=7363.235 temperature=502.386 | | Etotal =-7823.210 grad(E)=37.110 E(BOND)=2472.657 E(ANGL)=2066.000 | | E(DIHE)=1611.130 E(IMPR)=202.231 E(VDW )=434.340 E(ELEC)=-14655.525 | | E(HARM)=0.000 E(CDIH)=14.899 E(NCS )=0.000 E(NOE )=31.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.268 E(kin)=75.046 temperature=5.120 | | Etotal =98.254 grad(E)=0.519 E(BOND)=55.454 E(ANGL)=43.598 | | E(DIHE)=27.737 E(IMPR)=6.103 E(VDW )=58.631 E(ELEC)=45.426 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=4.151 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-343.054 E(kin)=7341.775 temperature=500.922 | | Etotal =-7684.829 grad(E)=37.273 E(BOND)=2505.821 E(ANGL)=2021.367 | | E(DIHE)=1712.557 E(IMPR)=197.575 E(VDW )=615.886 E(ELEC)=-14782.738 | | E(HARM)=0.000 E(CDIH)=14.909 E(NCS )=0.000 E(NOE )=29.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.766 E(kin)=92.733 temperature=6.327 | | Etotal =180.282 grad(E)=0.523 E(BOND)=72.472 E(ANGL)=82.275 | | E(DIHE)=120.902 E(IMPR)=13.224 E(VDW )=209.409 E(ELEC)=174.339 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=4.206 | | 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 477775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-787.890 E(kin)=7386.444 temperature=503.970 | | Etotal =-8174.334 grad(E)=36.978 E(BOND)=2352.028 E(ANGL)=2100.529 | | E(DIHE)=1546.097 E(IMPR)=207.358 E(VDW )=505.430 E(ELEC)=-14941.525 | | E(HARM)=0.000 E(CDIH)=22.951 E(NCS )=0.000 E(NOE )=32.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-645.515 E(kin)=7359.789 temperature=502.151 | | Etotal =-8005.305 grad(E)=36.896 E(BOND)=2427.530 E(ANGL)=2083.463 | | E(DIHE)=1555.655 E(IMPR)=211.120 E(VDW )=443.881 E(ELEC)=-14779.349 | | E(HARM)=0.000 E(CDIH)=17.387 E(NCS )=0.000 E(NOE )=35.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.492 E(kin)=72.192 temperature=4.926 | | Etotal =115.305 grad(E)=0.373 E(BOND)=61.074 E(ANGL)=29.532 | | E(DIHE)=18.273 E(IMPR)=6.040 E(VDW )=41.437 E(ELEC)=98.572 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=2.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-443.875 E(kin)=7347.780 temperature=501.332 | | Etotal =-7791.654 grad(E)=37.147 E(BOND)=2479.724 E(ANGL)=2042.066 | | E(DIHE)=1660.257 E(IMPR)=202.090 E(VDW )=558.551 E(ELEC)=-14781.609 | | E(HARM)=0.000 E(CDIH)=15.735 E(NCS )=0.000 E(NOE )=31.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.584 E(kin)=86.846 temperature=5.925 | | Etotal =221.185 grad(E)=0.510 E(BOND)=78.146 E(ANGL)=75.235 | | E(DIHE)=123.802 E(IMPR)=13.020 E(VDW )=190.740 E(ELEC)=153.311 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=4.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1067.918 E(kin)=7367.623 temperature=502.685 | | Etotal =-8435.541 grad(E)=36.350 E(BOND)=2385.473 E(ANGL)=2123.135 | | E(DIHE)=1525.421 E(IMPR)=225.825 E(VDW )=540.454 E(ELEC)=-15291.125 | | E(HARM)=0.000 E(CDIH)=11.882 E(NCS )=0.000 E(NOE )=43.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-900.995 E(kin)=7362.559 temperature=502.340 | | Etotal =-8263.555 grad(E)=36.624 E(BOND)=2412.487 E(ANGL)=2094.440 | | E(DIHE)=1543.261 E(IMPR)=210.886 E(VDW )=574.685 E(ELEC)=-15153.144 | | E(HARM)=0.000 E(CDIH)=16.887 E(NCS )=0.000 E(NOE )=36.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.138 E(kin)=55.790 temperature=3.807 | | Etotal =99.903 grad(E)=0.274 E(BOND)=62.539 E(ANGL)=41.934 | | E(DIHE)=10.001 E(IMPR)=6.147 E(VDW )=36.923 E(ELEC)=86.392 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=3.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-558.155 E(kin)=7351.475 temperature=501.584 | | Etotal =-7909.629 grad(E)=37.016 E(BOND)=2462.915 E(ANGL)=2055.159 | | E(DIHE)=1631.008 E(IMPR)=204.289 E(VDW )=562.584 E(ELEC)=-14874.492 | | E(HARM)=0.000 E(CDIH)=16.023 E(NCS )=0.000 E(NOE )=32.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=262.244 E(kin)=80.472 temperature=5.491 | | Etotal =284.503 grad(E)=0.515 E(BOND)=80.035 E(ANGL)=72.105 | | E(DIHE)=118.687 E(IMPR)=12.292 E(VDW )=166.361 E(ELEC)=213.017 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=4.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1285.662 E(kin)=7274.174 temperature=496.310 | | Etotal =-8559.837 grad(E)=36.262 E(BOND)=2453.683 E(ANGL)=2051.406 | | E(DIHE)=1540.118 E(IMPR)=222.393 E(VDW )=568.574 E(ELEC)=-15453.302 | | E(HARM)=0.000 E(CDIH)=16.305 E(NCS )=0.000 E(NOE )=40.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1219.336 E(kin)=7352.195 temperature=501.633 | | Etotal =-8571.531 grad(E)=36.248 E(BOND)=2376.094 E(ANGL)=2069.575 | | E(DIHE)=1545.066 E(IMPR)=217.247 E(VDW )=550.428 E(ELEC)=-15380.597 | | E(HARM)=0.000 E(CDIH)=14.330 E(NCS )=0.000 E(NOE )=36.326 | | 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)=83.388 E(kin)=59.713 temperature=4.074 | | Etotal =89.806 grad(E)=0.383 E(BOND)=52.623 E(ANGL)=42.692 | | E(DIHE)=9.401 E(IMPR)=7.868 E(VDW )=14.849 E(ELEC)=57.355 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=4.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-690.391 E(kin)=7351.619 temperature=501.593 | | Etotal =-8042.010 grad(E)=36.863 E(BOND)=2445.550 E(ANGL)=2058.042 | | E(DIHE)=1613.819 E(IMPR)=206.881 E(VDW )=560.153 E(ELEC)=-14975.713 | | E(HARM)=0.000 E(CDIH)=15.685 E(NCS )=0.000 E(NOE )=33.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=355.463 E(kin)=76.771 temperature=5.238 | | Etotal =369.411 grad(E)=0.580 E(BOND)=82.972 E(ANGL)=67.506 | | E(DIHE)=111.664 E(IMPR)=12.654 E(VDW )=149.025 E(ELEC)=279.180 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=4.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1304.765 E(kin)=7354.326 temperature=501.778 | | Etotal =-8659.091 grad(E)=36.155 E(BOND)=2424.499 E(ANGL)=2118.170 | | E(DIHE)=1550.548 E(IMPR)=229.379 E(VDW )=521.015 E(ELEC)=-15546.547 | | E(HARM)=0.000 E(CDIH)=9.146 E(NCS )=0.000 E(NOE )=34.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1315.102 E(kin)=7332.604 temperature=500.296 | | Etotal =-8647.706 grad(E)=36.138 E(BOND)=2363.934 E(ANGL)=2094.676 | | E(DIHE)=1557.546 E(IMPR)=235.273 E(VDW )=527.055 E(ELEC)=-15473.386 | | E(HARM)=0.000 E(CDIH)=14.601 E(NCS )=0.000 E(NOE )=32.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.781 E(kin)=50.401 temperature=3.439 | | Etotal =58.421 grad(E)=0.304 E(BOND)=44.696 E(ANGL)=33.333 | | E(DIHE)=5.671 E(IMPR)=4.117 E(VDW )=16.084 E(ELEC)=43.155 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=5.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-794.509 E(kin)=7348.450 temperature=501.377 | | Etotal =-8142.959 grad(E)=36.742 E(BOND)=2431.948 E(ANGL)=2064.148 | | E(DIHE)=1604.440 E(IMPR)=211.613 E(VDW )=554.637 E(ELEC)=-15058.659 | | E(HARM)=0.000 E(CDIH)=15.504 E(NCS )=0.000 E(NOE )=33.410 | | 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 300 steps ----------------------- | E(kin)+E(total)=399.654 E(kin)=73.383 temperature=5.007 | | Etotal =406.501 grad(E)=0.607 E(BOND)=83.637 E(ANGL)=64.569 | | E(DIHE)=104.095 E(IMPR)=15.755 E(VDW )=136.757 E(ELEC)=315.692 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=4.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1491.473 E(kin)=7308.712 temperature=498.666 | | Etotal =-8800.185 grad(E)=36.114 E(BOND)=2444.602 E(ANGL)=2085.020 | | E(DIHE)=1535.012 E(IMPR)=259.567 E(VDW )=546.675 E(ELEC)=-15718.114 | | E(HARM)=0.000 E(CDIH)=13.010 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1443.562 E(kin)=7349.951 temperature=501.480 | | Etotal =-8793.513 grad(E)=36.013 E(BOND)=2360.152 E(ANGL)=2093.242 | | E(DIHE)=1533.572 E(IMPR)=243.783 E(VDW )=553.046 E(ELEC)=-15627.781 | | E(HARM)=0.000 E(CDIH)=13.014 E(NCS )=0.000 E(NOE )=37.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.497 E(kin)=45.968 temperature=3.136 | | Etotal =48.541 grad(E)=0.305 E(BOND)=45.456 E(ANGL)=34.367 | | E(DIHE)=11.871 E(IMPR)=10.382 E(VDW )=18.242 E(ELEC)=68.932 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=4.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-887.231 E(kin)=7348.664 temperature=501.392 | | Etotal =-8235.895 grad(E)=36.638 E(BOND)=2421.691 E(ANGL)=2068.304 | | E(DIHE)=1594.316 E(IMPR)=216.208 E(VDW )=554.409 E(ELEC)=-15139.962 | | E(HARM)=0.000 E(CDIH)=15.148 E(NCS )=0.000 E(NOE )=33.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=434.574 E(kin)=70.128 temperature=4.785 | | Etotal =440.223 grad(E)=0.628 E(BOND)=83.199 E(ANGL)=62.016 | | E(DIHE)=99.614 E(IMPR)=18.838 E(VDW )=126.801 E(ELEC)=354.632 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=5.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1497.939 E(kin)=7405.213 temperature=505.250 | | Etotal =-8903.152 grad(E)=35.667 E(BOND)=2331.122 E(ANGL)=2093.477 | | E(DIHE)=1513.573 E(IMPR)=232.066 E(VDW )=519.656 E(ELEC)=-15634.051 | | E(HARM)=0.000 E(CDIH)=14.583 E(NCS )=0.000 E(NOE )=26.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1499.184 E(kin)=7331.390 temperature=500.213 | | Etotal =-8830.574 grad(E)=35.923 E(BOND)=2346.958 E(ANGL)=2080.675 | | E(DIHE)=1508.738 E(IMPR)=244.791 E(VDW )=504.885 E(ELEC)=-15565.089 | | E(HARM)=0.000 E(CDIH)=13.599 E(NCS )=0.000 E(NOE )=34.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.857 E(kin)=41.836 temperature=2.854 | | Etotal =44.054 grad(E)=0.308 E(BOND)=48.029 E(ANGL)=30.437 | | E(DIHE)=12.373 E(IMPR)=8.523 E(VDW )=26.093 E(ELEC)=50.630 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=7.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-963.725 E(kin)=7346.505 temperature=501.245 | | Etotal =-8310.230 grad(E)=36.548 E(BOND)=2412.349 E(ANGL)=2069.851 | | E(DIHE)=1583.619 E(IMPR)=219.781 E(VDW )=548.219 E(ELEC)=-15193.103 | | E(HARM)=0.000 E(CDIH)=14.955 E(NCS )=0.000 E(NOE )=34.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=454.131 E(kin)=67.488 temperature=4.605 | | Etotal =456.612 grad(E)=0.642 E(BOND)=83.403 E(ANGL)=59.142 | | E(DIHE)=97.482 E(IMPR)=20.223 E(VDW )=120.092 E(ELEC)=360.738 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=5.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1628.968 E(kin)=7274.779 temperature=496.351 | | Etotal =-8903.746 grad(E)=35.943 E(BOND)=2384.986 E(ANGL)=2151.535 | | E(DIHE)=1481.860 E(IMPR)=238.870 E(VDW )=598.696 E(ELEC)=-15812.856 | | E(HARM)=0.000 E(CDIH)=29.179 E(NCS )=0.000 E(NOE )=23.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1629.938 E(kin)=7341.987 temperature=500.936 | | Etotal =-8971.925 grad(E)=35.742 E(BOND)=2335.926 E(ANGL)=2076.947 | | E(DIHE)=1498.168 E(IMPR)=233.823 E(VDW )=527.746 E(ELEC)=-15685.431 | | E(HARM)=0.000 E(CDIH)=16.020 E(NCS )=0.000 E(NOE )=24.875 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.452 E(kin)=52.086 temperature=3.554 | | Etotal =53.510 grad(E)=0.199 E(BOND)=48.387 E(ANGL)=34.265 | | E(DIHE)=8.857 E(IMPR)=5.709 E(VDW )=37.810 E(ELEC)=53.790 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=3.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1037.749 E(kin)=7346.003 temperature=501.210 | | Etotal =-8383.752 grad(E)=36.459 E(BOND)=2403.858 E(ANGL)=2070.639 | | E(DIHE)=1574.125 E(IMPR)=221.341 E(VDW )=545.944 E(ELEC)=-15247.806 | | E(HARM)=0.000 E(CDIH)=15.073 E(NCS )=0.000 E(NOE )=33.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=476.905 E(kin)=65.970 temperature=4.501 | | Etotal =478.424 grad(E)=0.660 E(BOND)=83.787 E(ANGL)=56.961 | | E(DIHE)=95.796 E(IMPR)=19.662 E(VDW )=114.104 E(ELEC)=374.077 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=6.065 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 529529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1713.219 E(kin)=7368.371 temperature=502.737 | | Etotal =-9081.590 grad(E)=35.503 E(BOND)=2312.416 E(ANGL)=2041.556 | | E(DIHE)=1510.033 E(IMPR)=233.332 E(VDW )=610.101 E(ELEC)=-15825.621 | | E(HARM)=0.000 E(CDIH)=15.081 E(NCS )=0.000 E(NOE )=21.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1655.232 E(kin)=7340.498 temperature=500.835 | | Etotal =-8995.730 grad(E)=35.740 E(BOND)=2321.375 E(ANGL)=2063.813 | | E(DIHE)=1500.929 E(IMPR)=243.383 E(VDW )=581.794 E(ELEC)=-15758.108 | | E(HARM)=0.000 E(CDIH)=19.066 E(NCS )=0.000 E(NOE )=32.019 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.020 E(kin)=50.764 temperature=3.464 | | Etotal =81.897 grad(E)=0.224 E(BOND)=43.993 E(ANGL)=33.774 | | E(DIHE)=9.545 E(IMPR)=8.811 E(VDW )=26.656 E(ELEC)=62.536 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=7.554 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1099.497 E(kin)=7345.452 temperature=501.173 | | Etotal =-8444.950 grad(E)=36.387 E(BOND)=2395.610 E(ANGL)=2069.957 | | E(DIHE)=1566.805 E(IMPR)=223.546 E(VDW )=549.529 E(ELEC)=-15298.836 | | E(HARM)=0.000 E(CDIH)=15.472 E(NCS )=0.000 E(NOE )=32.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=489.332 E(kin)=64.632 temperature=4.410 | | Etotal =490.284 grad(E)=0.666 E(BOND)=84.404 E(ANGL)=55.121 | | E(DIHE)=93.544 E(IMPR)=19.986 E(VDW )=109.108 E(ELEC)=386.999 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=6.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1787.918 E(kin)=7245.484 temperature=494.352 | | Etotal =-9033.402 grad(E)=35.894 E(BOND)=2379.363 E(ANGL)=2095.010 | | E(DIHE)=1483.239 E(IMPR)=207.604 E(VDW )=536.553 E(ELEC)=-15772.974 | | E(HARM)=0.000 E(CDIH)=9.894 E(NCS )=0.000 E(NOE )=27.910 | | 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)=-1750.074 E(kin)=7335.813 temperature=500.515 | | Etotal =-9085.887 grad(E)=35.592 E(BOND)=2311.264 E(ANGL)=2070.313 | | E(DIHE)=1492.696 E(IMPR)=215.616 E(VDW )=542.593 E(ELEC)=-15768.270 | | E(HARM)=0.000 E(CDIH)=18.516 E(NCS )=0.000 E(NOE )=31.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.539 E(kin)=45.526 temperature=3.106 | | Etotal =61.181 grad(E)=0.281 E(BOND)=47.430 E(ANGL)=40.224 | | E(DIHE)=7.347 E(IMPR)=9.008 E(VDW )=14.956 E(ELEC)=53.279 | | E(HARM)=0.000 E(CDIH)=7.733 E(NCS )=0.000 E(NOE )=3.974 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1158.641 E(kin)=7344.576 temperature=501.113 | | Etotal =-8503.217 grad(E)=36.315 E(BOND)=2387.942 E(ANGL)=2069.989 | | E(DIHE)=1560.068 E(IMPR)=222.825 E(VDW )=548.899 E(ELEC)=-15341.512 | | E(HARM)=0.000 E(CDIH)=15.749 E(NCS )=0.000 E(NOE )=32.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=502.822 E(kin)=63.195 temperature=4.312 | | Etotal =502.809 grad(E)=0.680 E(BOND)=85.257 E(ANGL)=53.937 | | E(DIHE)=91.726 E(IMPR)=19.383 E(VDW )=104.147 E(ELEC)=393.221 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=6.084 | | 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 546413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1797.488 E(kin)=7349.837 temperature=501.472 | | Etotal =-9147.325 grad(E)=35.215 E(BOND)=2254.311 E(ANGL)=2094.956 | | E(DIHE)=1462.591 E(IMPR)=241.342 E(VDW )=478.578 E(ELEC)=-15729.056 | | E(HARM)=0.000 E(CDIH)=18.357 E(NCS )=0.000 E(NOE )=31.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1772.984 E(kin)=7330.010 temperature=500.119 | | Etotal =-9102.994 grad(E)=35.576 E(BOND)=2308.465 E(ANGL)=2081.248 | | E(DIHE)=1484.538 E(IMPR)=224.691 E(VDW )=490.529 E(ELEC)=-15744.721 | | E(HARM)=0.000 E(CDIH)=18.314 E(NCS )=0.000 E(NOE )=33.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.444 E(kin)=36.653 temperature=2.501 | | Etotal =42.519 grad(E)=0.244 E(BOND)=41.165 E(ANGL)=37.663 | | E(DIHE)=12.279 E(IMPR)=11.265 E(VDW )=28.102 E(ELEC)=24.723 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=4.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1209.836 E(kin)=7343.362 temperature=501.030 | | Etotal =-8553.198 grad(E)=36.253 E(BOND)=2381.319 E(ANGL)=2070.927 | | E(DIHE)=1553.774 E(IMPR)=222.980 E(VDW )=544.034 E(ELEC)=-15375.113 | | E(HARM)=0.000 E(CDIH)=15.963 E(NCS )=0.000 E(NOE )=32.918 | | 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 600 steps ----------------------- | E(kin)+E(total)=510.526 E(kin)=61.554 temperature=4.200 | | Etotal =509.292 grad(E)=0.686 E(BOND)=85.363 E(ANGL)=52.865 | | E(DIHE)=90.338 E(IMPR)=18.848 E(VDW )=101.335 E(ELEC)=392.693 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=5.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1886.063 E(kin)=7299.220 temperature=498.018 | | Etotal =-9185.284 grad(E)=35.446 E(BOND)=2254.041 E(ANGL)=2117.621 | | E(DIHE)=1512.875 E(IMPR)=225.207 E(VDW )=445.725 E(ELEC)=-15792.543 | | E(HARM)=0.000 E(CDIH)=16.241 E(NCS )=0.000 E(NOE )=35.549 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1888.826 E(kin)=7338.282 temperature=500.684 | | Etotal =-9227.109 grad(E)=35.492 E(BOND)=2289.112 E(ANGL)=2077.929 | | E(DIHE)=1499.736 E(IMPR)=235.034 E(VDW )=463.553 E(ELEC)=-15839.424 | | E(HARM)=0.000 E(CDIH)=18.811 E(NCS )=0.000 E(NOE )=28.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.306 E(kin)=43.353 temperature=2.958 | | Etotal =57.063 grad(E)=0.314 E(BOND)=37.788 E(ANGL)=28.837 | | E(DIHE)=13.528 E(IMPR)=5.939 E(VDW )=13.307 E(ELEC)=49.301 | | E(HARM)=0.000 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=4.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1262.066 E(kin)=7342.971 temperature=501.003 | | Etotal =-8605.037 grad(E)=36.195 E(BOND)=2374.226 E(ANGL)=2071.466 | | E(DIHE)=1549.617 E(IMPR)=223.907 E(VDW )=537.844 E(ELEC)=-15410.829 | | E(HARM)=0.000 E(CDIH)=16.182 E(NCS )=0.000 E(NOE )=32.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=522.997 E(kin)=60.365 temperature=4.119 | | Etotal =521.464 grad(E)=0.695 E(BOND)=86.255 E(ANGL)=51.450 | | E(DIHE)=88.060 E(IMPR)=18.464 E(VDW )=99.762 E(ELEC)=397.291 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=6.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1905.134 E(kin)=7327.915 temperature=499.976 | | Etotal =-9233.048 grad(E)=35.242 E(BOND)=2271.988 E(ANGL)=2017.455 | | E(DIHE)=1514.677 E(IMPR)=247.991 E(VDW )=444.951 E(ELEC)=-15768.276 | | E(HARM)=0.000 E(CDIH)=15.002 E(NCS )=0.000 E(NOE )=23.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1862.595 E(kin)=7331.271 temperature=500.205 | | Etotal =-9193.866 grad(E)=35.533 E(BOND)=2292.857 E(ANGL)=2035.744 | | E(DIHE)=1506.446 E(IMPR)=236.766 E(VDW )=461.379 E(ELEC)=-15774.651 | | E(HARM)=0.000 E(CDIH)=18.902 E(NCS )=0.000 E(NOE )=28.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.712 E(kin)=39.771 temperature=2.714 | | Etotal =44.259 grad(E)=0.222 E(BOND)=38.628 E(ANGL)=34.086 | | E(DIHE)=5.614 E(IMPR)=8.140 E(VDW )=23.342 E(ELEC)=23.702 | | E(HARM)=0.000 E(CDIH)=4.940 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 700 steps ----------------------------- | E(kin)+E(total)=-1304.961 E(kin)=7342.136 temperature=500.946 | | Etotal =-8647.097 grad(E)=36.147 E(BOND)=2368.414 E(ANGL)=2068.914 | | E(DIHE)=1546.533 E(IMPR)=224.826 E(VDW )=532.382 E(ELEC)=-15436.816 | | E(HARM)=0.000 E(CDIH)=16.376 E(NCS )=0.000 E(NOE )=32.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=527.202 E(kin)=59.209 temperature=4.040 | | Etotal =525.012 grad(E)=0.694 E(BOND)=86.337 E(ANGL)=51.241 | | E(DIHE)=85.595 E(IMPR)=18.229 E(VDW )=98.327 E(ELEC)=394.190 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=6.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2061.334 E(kin)=7387.465 temperature=504.039 | | Etotal =-9448.799 grad(E)=34.622 E(BOND)=2209.695 E(ANGL)=2045.357 | | E(DIHE)=1530.038 E(IMPR)=221.966 E(VDW )=426.760 E(ELEC)=-15942.915 | | E(HARM)=0.000 E(CDIH)=27.163 E(NCS )=0.000 E(NOE )=33.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1924.732 E(kin)=7348.577 temperature=501.386 | | Etotal =-9273.309 grad(E)=35.415 E(BOND)=2293.212 E(ANGL)=2064.760 | | E(DIHE)=1524.900 E(IMPR)=218.389 E(VDW )=481.284 E(ELEC)=-15902.684 | | E(HARM)=0.000 E(CDIH)=20.281 E(NCS )=0.000 E(NOE )=26.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.947 E(kin)=47.745 temperature=3.258 | | Etotal =83.290 grad(E)=0.320 E(BOND)=36.577 E(ANGL)=39.358 | | E(DIHE)=8.144 E(IMPR)=10.378 E(VDW )=24.869 E(ELEC)=70.211 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=4.102 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1346.279 E(kin)=7342.565 temperature=500.976 | | Etotal =-8688.844 grad(E)=36.098 E(BOND)=2363.400 E(ANGL)=2068.637 | | E(DIHE)=1545.091 E(IMPR)=224.397 E(VDW )=528.975 E(ELEC)=-15467.874 | | E(HARM)=0.000 E(CDIH)=16.636 E(NCS )=0.000 E(NOE )=31.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=532.447 E(kin)=58.537 temperature=3.994 | | Etotal =531.154 grad(E)=0.699 E(BOND)=86.013 E(ANGL)=50.547 | | E(DIHE)=82.895 E(IMPR)=17.885 E(VDW )=96.059 E(ELEC)=398.572 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=6.096 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2008.788 E(kin)=7425.115 temperature=506.608 | | Etotal =-9433.903 grad(E)=34.579 E(BOND)=2213.387 E(ANGL)=1995.426 | | E(DIHE)=1484.320 E(IMPR)=217.103 E(VDW )=476.893 E(ELEC)=-15856.955 | | E(HARM)=0.000 E(CDIH)=10.219 E(NCS )=0.000 E(NOE )=25.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1986.455 E(kin)=7322.785 temperature=499.626 | | Etotal =-9309.239 grad(E)=35.249 E(BOND)=2267.398 E(ANGL)=2064.836 | | E(DIHE)=1496.893 E(IMPR)=222.597 E(VDW )=501.364 E(ELEC)=-15909.524 | | E(HARM)=0.000 E(CDIH)=18.335 E(NCS )=0.000 E(NOE )=28.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.682 E(kin)=47.713 temperature=3.255 | | Etotal =49.342 grad(E)=0.390 E(BOND)=41.339 E(ANGL)=48.843 | | E(DIHE)=12.531 E(IMPR)=4.523 E(VDW )=29.636 E(ELEC)=28.744 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=5.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1386.290 E(kin)=7341.329 temperature=500.891 | | Etotal =-8727.619 grad(E)=36.045 E(BOND)=2357.400 E(ANGL)=2068.400 | | E(DIHE)=1542.079 E(IMPR)=224.284 E(VDW )=527.250 E(ELEC)=-15495.477 | | E(HARM)=0.000 E(CDIH)=16.743 E(NCS )=0.000 E(NOE )=31.703 | | 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 800 steps ----------------------- | E(kin)+E(total)=538.370 E(kin)=58.117 temperature=3.965 | | Etotal =535.907 grad(E)=0.714 E(BOND)=87.079 E(ANGL)=50.450 | | E(DIHE)=81.167 E(IMPR)=17.360 E(VDW )=93.543 E(ELEC)=400.514 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=6.095 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1891.661 E(kin)=7323.868 temperature=499.700 | | Etotal =-9215.529 grad(E)=35.211 E(BOND)=2237.063 E(ANGL)=2045.050 | | E(DIHE)=1496.194 E(IMPR)=231.060 E(VDW )=414.126 E(ELEC)=-15677.213 | | E(HARM)=0.000 E(CDIH)=13.202 E(NCS )=0.000 E(NOE )=24.989 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1963.852 E(kin)=7312.365 temperature=498.915 | | Etotal =-9276.217 grad(E)=35.260 E(BOND)=2267.771 E(ANGL)=2058.784 | | E(DIHE)=1474.307 E(IMPR)=221.555 E(VDW )=428.143 E(ELEC)=-15770.951 | | E(HARM)=0.000 E(CDIH)=15.419 E(NCS )=0.000 E(NOE )=28.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.130 E(kin)=43.399 temperature=2.961 | | Etotal =57.417 grad(E)=0.343 E(BOND)=41.038 E(ANGL)=37.838 | | E(DIHE)=8.095 E(IMPR)=6.763 E(VDW )=12.028 E(ELEC)=43.402 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=2.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1420.264 E(kin)=7339.625 temperature=500.775 | | Etotal =-8759.889 grad(E)=35.999 E(BOND)=2352.128 E(ANGL)=2067.834 | | E(DIHE)=1538.092 E(IMPR)=224.124 E(VDW )=521.420 E(ELEC)=-15511.682 | | E(HARM)=0.000 E(CDIH)=16.665 E(NCS )=0.000 E(NOE )=31.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=539.746 E(kin)=57.759 temperature=3.941 | | Etotal =535.872 grad(E)=0.722 E(BOND)=87.639 E(ANGL)=49.848 | | E(DIHE)=80.366 E(IMPR)=16.933 E(VDW )=93.743 E(ELEC)=394.065 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=5.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1968.888 E(kin)=7292.584 temperature=497.566 | | Etotal =-9261.472 grad(E)=35.470 E(BOND)=2270.096 E(ANGL)=1996.550 | | E(DIHE)=1499.223 E(IMPR)=233.386 E(VDW )=347.877 E(ELEC)=-15658.025 | | E(HARM)=0.000 E(CDIH)=15.304 E(NCS )=0.000 E(NOE )=34.117 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1899.731 E(kin)=7338.157 temperature=500.675 | | Etotal =-9237.889 grad(E)=35.323 E(BOND)=2282.438 E(ANGL)=2072.836 | | E(DIHE)=1493.315 E(IMPR)=221.604 E(VDW )=343.152 E(ELEC)=-15694.160 | | E(HARM)=0.000 E(CDIH)=14.246 E(NCS )=0.000 E(NOE )=28.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.460 E(kin)=43.047 temperature=2.937 | | Etotal =64.684 grad(E)=0.336 E(BOND)=41.381 E(ANGL)=52.790 | | E(DIHE)=9.542 E(IMPR)=9.852 E(VDW )=34.097 E(ELEC)=36.604 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=4.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1446.901 E(kin)=7339.543 temperature=500.770 | | Etotal =-8786.445 grad(E)=35.962 E(BOND)=2348.256 E(ANGL)=2068.112 | | E(DIHE)=1535.604 E(IMPR)=223.984 E(VDW )=511.516 E(ELEC)=-15521.819 | | E(HARM)=0.000 E(CDIH)=16.530 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 900 steps ----------------------- | E(kin)+E(total)=536.011 E(kin)=57.043 temperature=3.892 | | Etotal =532.377 grad(E)=0.723 E(BOND)=87.200 E(ANGL)=50.030 | | E(DIHE)=78.804 E(IMPR)=16.629 E(VDW )=100.158 E(ELEC)=385.334 | | E(HARM)=0.000 E(CDIH)=5.309 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 | ------------------------------------------------------------------------------- NBONDS: found 580653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2006.390 E(kin)=7303.164 temperature=498.287 | | Etotal =-9309.554 grad(E)=35.262 E(BOND)=2240.502 E(ANGL)=2058.716 | | E(DIHE)=1489.891 E(IMPR)=221.208 E(VDW )=366.748 E(ELEC)=-15729.775 | | E(HARM)=0.000 E(CDIH)=15.165 E(NCS )=0.000 E(NOE )=27.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1939.258 E(kin)=7333.231 temperature=500.339 | | Etotal =-9272.488 grad(E)=35.265 E(BOND)=2273.907 E(ANGL)=2012.480 | | E(DIHE)=1489.990 E(IMPR)=224.739 E(VDW )=392.146 E(ELEC)=-15714.281 | | E(HARM)=0.000 E(CDIH)=16.032 E(NCS )=0.000 E(NOE )=32.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.581 E(kin)=43.711 temperature=2.982 | | Etotal =55.487 grad(E)=0.230 E(BOND)=38.425 E(ANGL)=26.825 | | E(DIHE)=4.754 E(IMPR)=4.676 E(VDW )=22.693 E(ELEC)=40.040 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=3.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1472.815 E(kin)=7339.211 temperature=500.747 | | Etotal =-8812.026 grad(E)=35.925 E(BOND)=2344.343 E(ANGL)=2065.184 | | E(DIHE)=1533.204 E(IMPR)=224.023 E(VDW )=505.233 E(ELEC)=-15531.949 | | E(HARM)=0.000 E(CDIH)=16.504 E(NCS )=0.000 E(NOE )=31.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=533.225 E(kin)=56.437 temperature=3.851 | | Etotal =529.575 grad(E)=0.723 E(BOND)=86.930 E(ANGL)=50.630 | | E(DIHE)=77.384 E(IMPR)=16.222 E(VDW )=101.199 E(ELEC)=377.622 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=5.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1840.320 E(kin)=7224.304 temperature=492.907 | | Etotal =-9064.624 grad(E)=35.788 E(BOND)=2302.478 E(ANGL)=2112.354 | | E(DIHE)=1485.531 E(IMPR)=231.242 E(VDW )=457.230 E(ELEC)=-15697.515 | | E(HARM)=0.000 E(CDIH)=20.448 E(NCS )=0.000 E(NOE )=23.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1936.872 E(kin)=7306.054 temperature=498.485 | | Etotal =-9242.926 grad(E)=35.249 E(BOND)=2266.456 E(ANGL)=2045.751 | | E(DIHE)=1491.123 E(IMPR)=226.840 E(VDW )=396.444 E(ELEC)=-15712.843 | | E(HARM)=0.000 E(CDIH)=17.967 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.165 E(kin)=46.176 temperature=3.151 | | Etotal =65.402 grad(E)=0.327 E(BOND)=33.382 E(ANGL)=35.525 | | E(DIHE)=4.599 E(IMPR)=3.611 E(VDW )=29.048 E(ELEC)=32.630 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=4.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1496.018 E(kin)=7337.553 temperature=500.634 | | Etotal =-8833.571 grad(E)=35.891 E(BOND)=2340.449 E(ANGL)=2064.212 | | E(DIHE)=1531.100 E(IMPR)=224.164 E(VDW )=499.794 E(ELEC)=-15540.994 | | E(HARM)=0.000 E(CDIH)=16.577 E(NCS )=0.000 E(NOE )=31.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=529.538 E(kin)=56.433 temperature=3.850 | | Etotal =524.844 grad(E)=0.723 E(BOND)=86.735 E(ANGL)=50.163 | | E(DIHE)=75.987 E(IMPR)=15.844 E(VDW )=101.654 E(ELEC)=370.238 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=5.925 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1899.576 E(kin)=7386.213 temperature=503.954 | | Etotal =-9285.789 grad(E)=35.586 E(BOND)=2243.541 E(ANGL)=2086.461 | | E(DIHE)=1480.177 E(IMPR)=221.152 E(VDW )=324.925 E(ELEC)=-15681.394 | | E(HARM)=0.000 E(CDIH)=20.388 E(NCS )=0.000 E(NOE )=18.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1865.428 E(kin)=7340.225 temperature=500.816 | | Etotal =-9205.652 grad(E)=35.383 E(BOND)=2280.236 E(ANGL)=2059.535 | | E(DIHE)=1487.019 E(IMPR)=227.218 E(VDW )=400.373 E(ELEC)=-15700.395 | | E(HARM)=0.000 E(CDIH)=18.046 E(NCS )=0.000 E(NOE )=22.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.605 E(kin)=48.951 temperature=3.340 | | Etotal =66.242 grad(E)=0.309 E(BOND)=47.016 E(ANGL)=35.544 | | E(DIHE)=8.338 E(IMPR)=4.512 E(VDW )=42.265 E(ELEC)=39.146 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=4.125 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1513.609 E(kin)=7337.681 temperature=500.643 | | Etotal =-8851.289 grad(E)=35.867 E(BOND)=2337.582 E(ANGL)=2063.990 | | E(DIHE)=1529.001 E(IMPR)=224.310 E(VDW )=495.060 E(ELEC)=-15548.584 | | E(HARM)=0.000 E(CDIH)=16.647 E(NCS )=0.000 E(NOE )=30.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=522.833 E(kin)=56.103 temperature=3.828 | | Etotal =518.489 grad(E)=0.717 E(BOND)=86.223 E(ANGL)=49.574 | | E(DIHE)=74.769 E(IMPR)=15.507 E(VDW )=101.857 E(ELEC)=363.007 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=6.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2025.344 E(kin)=7368.786 temperature=502.765 | | Etotal =-9394.130 grad(E)=35.531 E(BOND)=2302.493 E(ANGL)=1968.595 | | E(DIHE)=1460.290 E(IMPR)=201.989 E(VDW )=361.066 E(ELEC)=-15737.569 | | E(HARM)=0.000 E(CDIH)=10.333 E(NCS )=0.000 E(NOE )=38.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1937.536 E(kin)=7343.540 temperature=501.042 | | Etotal =-9281.075 grad(E)=35.400 E(BOND)=2276.990 E(ANGL)=2026.718 | | E(DIHE)=1466.144 E(IMPR)=227.752 E(VDW )=315.776 E(ELEC)=-15641.167 | | E(HARM)=0.000 E(CDIH)=17.799 E(NCS )=0.000 E(NOE )=28.913 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.041 E(kin)=39.246 temperature=2.678 | | Etotal =56.116 grad(E)=0.194 E(BOND)=44.226 E(ANGL)=36.947 | | E(DIHE)=8.124 E(IMPR)=9.694 E(VDW )=53.456 E(ELEC)=85.736 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=6.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1532.878 E(kin)=7337.947 temperature=500.661 | | Etotal =-8870.825 grad(E)=35.846 E(BOND)=2334.827 E(ANGL)=2062.295 | | E(DIHE)=1526.143 E(IMPR)=224.466 E(VDW )=486.910 E(ELEC)=-15552.792 | | E(HARM)=0.000 E(CDIH)=16.700 E(NCS )=0.000 E(NOE )=30.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=518.416 E(kin)=55.461 temperature=3.784 | | Etotal =514.557 grad(E)=0.709 E(BOND)=85.701 E(ANGL)=49.681 | | E(DIHE)=74.235 E(IMPR)=15.308 E(VDW )=106.901 E(ELEC)=355.655 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=6.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1809.201 E(kin)=7355.412 temperature=501.852 | | Etotal =-9164.613 grad(E)=35.116 E(BOND)=2279.961 E(ANGL)=2009.730 | | E(DIHE)=1475.991 E(IMPR)=233.338 E(VDW )=325.800 E(ELEC)=-15529.631 | | E(HARM)=0.000 E(CDIH)=19.229 E(NCS )=0.000 E(NOE )=20.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1911.859 E(kin)=7299.026 temperature=498.005 | | Etotal =-9210.885 grad(E)=35.432 E(BOND)=2281.402 E(ANGL)=2015.993 | | E(DIHE)=1464.763 E(IMPR)=219.981 E(VDW )=393.843 E(ELEC)=-15625.831 | | E(HARM)=0.000 E(CDIH)=16.826 E(NCS )=0.000 E(NOE )=22.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.479 E(kin)=60.628 temperature=4.137 | | Etotal =100.702 grad(E)=0.213 E(BOND)=45.390 E(ANGL)=48.671 | | E(DIHE)=10.051 E(IMPR)=9.023 E(VDW )=37.442 E(ELEC)=56.545 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=6.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1549.355 E(kin)=7336.255 temperature=500.545 | | Etotal =-8885.610 grad(E)=35.828 E(BOND)=2332.505 E(ANGL)=2060.282 | | E(DIHE)=1523.475 E(IMPR)=224.271 E(VDW )=482.864 E(ELEC)=-15555.968 | | E(HARM)=0.000 E(CDIH)=16.705 E(NCS )=0.000 E(NOE )=30.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=513.232 E(kin)=56.258 temperature=3.838 | | Etotal =508.437 grad(E)=0.700 E(BOND)=85.051 E(ANGL)=50.528 | | E(DIHE)=73.704 E(IMPR)=15.117 E(VDW )=106.546 E(ELEC)=348.356 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=6.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1906.713 E(kin)=7329.804 temperature=500.105 | | Etotal =-9236.517 grad(E)=35.477 E(BOND)=2279.435 E(ANGL)=2005.757 | | E(DIHE)=1443.317 E(IMPR)=230.314 E(VDW )=301.584 E(ELEC)=-15534.084 | | E(HARM)=0.000 E(CDIH)=16.492 E(NCS )=0.000 E(NOE )=20.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1822.256 E(kin)=7340.900 temperature=500.862 | | Etotal =-9163.155 grad(E)=35.544 E(BOND)=2288.587 E(ANGL)=2039.499 | | E(DIHE)=1457.352 E(IMPR)=217.893 E(VDW )=310.075 E(ELEC)=-15523.074 | | E(HARM)=0.000 E(CDIH)=16.006 E(NCS )=0.000 E(NOE )=30.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.961 E(kin)=43.653 temperature=2.978 | | Etotal =61.884 grad(E)=0.365 E(BOND)=44.211 E(ANGL)=31.374 | | E(DIHE)=9.593 E(IMPR)=7.403 E(VDW )=23.433 E(ELEC)=39.284 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=8.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1560.726 E(kin)=7336.448 temperature=500.558 | | Etotal =-8897.175 grad(E)=35.816 E(BOND)=2330.675 E(ANGL)=2059.416 | | E(DIHE)=1520.720 E(IMPR)=224.005 E(VDW )=475.664 E(ELEC)=-15554.597 | | E(HARM)=0.000 E(CDIH)=16.676 E(NCS )=0.000 E(NOE )=30.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=505.425 E(kin)=55.798 temperature=3.807 | | Etotal =500.971 grad(E)=0.691 E(BOND)=84.206 E(ANGL)=50.049 | | E(DIHE)=73.378 E(IMPR)=14.930 E(VDW )=109.973 E(ELEC)=341.179 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=6.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1931.799 E(kin)=7394.207 temperature=504.499 | | Etotal =-9326.006 grad(E)=35.299 E(BOND)=2279.589 E(ANGL)=2012.857 | | E(DIHE)=1457.599 E(IMPR)=236.594 E(VDW )=247.991 E(ELEC)=-15610.122 | | E(HARM)=0.000 E(CDIH)=23.920 E(NCS )=0.000 E(NOE )=25.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1849.994 E(kin)=7332.862 temperature=500.314 | | Etotal =-9182.856 grad(E)=35.544 E(BOND)=2295.891 E(ANGL)=2052.209 | | E(DIHE)=1447.587 E(IMPR)=240.003 E(VDW )=261.434 E(ELEC)=-15522.590 | | E(HARM)=0.000 E(CDIH)=14.995 E(NCS )=0.000 E(NOE )=27.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.022 E(kin)=57.089 temperature=3.895 | | Etotal =73.767 grad(E)=0.350 E(BOND)=42.763 E(ANGL)=45.071 | | E(DIHE)=6.137 E(IMPR)=6.161 E(VDW )=19.272 E(ELEC)=42.091 | | E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=3.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1572.297 E(kin)=7336.305 temperature=500.549 | | Etotal =-8908.602 grad(E)=35.805 E(BOND)=2329.283 E(ANGL)=2059.128 | | E(DIHE)=1517.794 E(IMPR)=224.645 E(VDW )=467.095 E(ELEC)=-15553.317 | | E(HARM)=0.000 E(CDIH)=16.609 E(NCS )=0.000 E(NOE )=30.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=498.528 E(kin)=55.854 temperature=3.811 | | Etotal =494.252 grad(E)=0.683 E(BOND)=83.226 E(ANGL)=49.880 | | E(DIHE)=73.320 E(IMPR)=15.011 E(VDW )=115.705 E(ELEC)=334.450 | | E(HARM)=0.000 E(CDIH)=5.220 E(NCS )=0.000 E(NOE )=6.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1904.816 E(kin)=7317.119 temperature=499.240 | | Etotal =-9221.934 grad(E)=35.474 E(BOND)=2306.573 E(ANGL)=2020.674 | | E(DIHE)=1461.333 E(IMPR)=240.743 E(VDW )=300.168 E(ELEC)=-15597.103 | | E(HARM)=0.000 E(CDIH)=18.645 E(NCS )=0.000 E(NOE )=27.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1933.565 E(kin)=7323.414 temperature=499.669 | | Etotal =-9256.979 grad(E)=35.510 E(BOND)=2289.929 E(ANGL)=2039.213 | | E(DIHE)=1472.191 E(IMPR)=242.007 E(VDW )=320.838 E(ELEC)=-15661.171 | | E(HARM)=0.000 E(CDIH)=15.906 E(NCS )=0.000 E(NOE )=24.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.965 E(kin)=37.044 temperature=2.527 | | Etotal =41.654 grad(E)=0.271 E(BOND)=34.897 E(ANGL)=33.838 | | E(DIHE)=6.650 E(IMPR)=5.217 E(VDW )=24.053 E(ELEC)=39.101 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=1.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1586.192 E(kin)=7335.809 temperature=500.515 | | Etotal =-8922.001 grad(E)=35.794 E(BOND)=2327.770 E(ANGL)=2058.362 | | E(DIHE)=1516.040 E(IMPR)=225.313 E(VDW )=461.470 E(ELEC)=-15557.465 | | E(HARM)=0.000 E(CDIH)=16.582 E(NCS )=0.000 E(NOE )=29.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=493.773 E(kin)=55.305 temperature=3.773 | | Etotal =489.331 grad(E)=0.674 E(BOND)=82.246 E(ANGL)=49.508 | | E(DIHE)=72.441 E(IMPR)=15.128 E(VDW )=116.987 E(ELEC)=328.700 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=6.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1830.098 E(kin)=7304.301 temperature=498.365 | | Etotal =-9134.399 grad(E)=35.887 E(BOND)=2340.641 E(ANGL)=2055.181 | | E(DIHE)=1466.935 E(IMPR)=234.564 E(VDW )=300.504 E(ELEC)=-15597.403 | | E(HARM)=0.000 E(CDIH)=13.573 E(NCS )=0.000 E(NOE )=51.605 | | 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)=-1853.833 E(kin)=7319.520 temperature=499.403 | | Etotal =-9173.353 grad(E)=35.625 E(BOND)=2290.677 E(ANGL)=2030.815 | | E(DIHE)=1474.632 E(IMPR)=236.953 E(VDW )=288.911 E(ELEC)=-15539.603 | | E(HARM)=0.000 E(CDIH)=16.130 E(NCS )=0.000 E(NOE )=28.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.710 E(kin)=34.006 temperature=2.320 | | Etotal =45.697 grad(E)=0.275 E(BOND)=42.564 E(ANGL)=33.044 | | E(DIHE)=6.674 E(IMPR)=7.845 E(VDW )=33.582 E(ELEC)=46.168 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=10.236 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1596.105 E(kin)=7335.206 temperature=500.474 | | Etotal =-8931.310 grad(E)=35.787 E(BOND)=2326.396 E(ANGL)=2057.342 | | E(DIHE)=1514.507 E(IMPR)=225.744 E(VDW )=455.079 E(ELEC)=-15556.804 | | E(HARM)=0.000 E(CDIH)=16.565 E(NCS )=0.000 E(NOE )=29.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=487.218 E(kin)=54.751 temperature=3.736 | | Etotal =482.604 grad(E)=0.665 E(BOND)=81.425 E(ANGL)=49.272 | | E(DIHE)=71.527 E(IMPR)=15.083 E(VDW )=119.511 E(ELEC)=322.696 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=6.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1893.381 E(kin)=7286.673 temperature=497.162 | | Etotal =-9180.054 grad(E)=35.803 E(BOND)=2309.029 E(ANGL)=2112.680 | | E(DIHE)=1442.908 E(IMPR)=222.096 E(VDW )=256.937 E(ELEC)=-15571.666 | | E(HARM)=0.000 E(CDIH)=18.379 E(NCS )=0.000 E(NOE )=29.582 | | 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)=-1858.792 E(kin)=7335.960 temperature=500.525 | | Etotal =-9194.753 grad(E)=35.591 E(BOND)=2284.272 E(ANGL)=2044.761 | | E(DIHE)=1462.618 E(IMPR)=229.857 E(VDW )=243.840 E(ELEC)=-15505.189 | | E(HARM)=0.000 E(CDIH)=17.451 E(NCS )=0.000 E(NOE )=27.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.701 E(kin)=32.896 temperature=2.244 | | Etotal =38.330 grad(E)=0.202 E(BOND)=32.158 E(ANGL)=32.030 | | E(DIHE)=12.699 E(IMPR)=7.709 E(VDW )=31.810 E(ELEC)=42.163 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=7.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1605.486 E(kin)=7335.233 temperature=500.475 | | Etotal =-8940.719 grad(E)=35.780 E(BOND)=2324.891 E(ANGL)=2056.892 | | E(DIHE)=1512.654 E(IMPR)=225.891 E(VDW )=447.535 E(ELEC)=-15554.960 | | E(HARM)=0.000 E(CDIH)=16.597 E(NCS )=0.000 E(NOE )=29.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=480.935 E(kin)=54.123 temperature=3.693 | | Etotal =476.478 grad(E)=0.655 E(BOND)=80.568 E(ANGL)=48.817 | | E(DIHE)=70.936 E(IMPR)=14.902 E(VDW )=123.877 E(ELEC)=317.126 | | E(HARM)=0.000 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=6.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1883.843 E(kin)=7374.689 temperature=503.168 | | Etotal =-9258.532 grad(E)=35.293 E(BOND)=2227.489 E(ANGL)=2116.871 | | E(DIHE)=1457.457 E(IMPR)=228.081 E(VDW )=327.374 E(ELEC)=-15668.407 | | E(HARM)=0.000 E(CDIH)=24.757 E(NCS )=0.000 E(NOE )=27.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1828.242 E(kin)=7328.135 temperature=499.991 | | Etotal =-9156.377 grad(E)=35.601 E(BOND)=2288.401 E(ANGL)=2074.092 | | E(DIHE)=1472.381 E(IMPR)=225.013 E(VDW )=306.303 E(ELEC)=-15570.815 | | E(HARM)=0.000 E(CDIH)=18.280 E(NCS )=0.000 E(NOE )=29.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.558 E(kin)=46.413 temperature=3.167 | | Etotal =62.589 grad(E)=0.265 E(BOND)=41.116 E(ANGL)=29.996 | | E(DIHE)=12.208 E(IMPR)=4.686 E(VDW )=50.529 E(ELEC)=82.246 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=6.425 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1613.168 E(kin)=7334.988 temperature=500.459 | | Etotal =-8948.155 grad(E)=35.774 E(BOND)=2323.633 E(ANGL)=2057.486 | | E(DIHE)=1511.265 E(IMPR)=225.861 E(VDW )=442.664 E(ELEC)=-15555.507 | | E(HARM)=0.000 E(CDIH)=16.655 E(NCS )=0.000 E(NOE )=29.788 | | 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 1450 steps ----------------------- | E(kin)+E(total)=474.393 E(kin)=53.891 temperature=3.677 | | Etotal =469.985 grad(E)=0.646 E(BOND)=79.813 E(ANGL)=48.392 | | E(DIHE)=70.125 E(IMPR)=14.670 E(VDW )=124.774 E(ELEC)=311.997 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=6.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1912.696 E(kin)=7396.405 temperature=504.649 | | Etotal =-9309.101 grad(E)=35.274 E(BOND)=2267.940 E(ANGL)=2050.259 | | E(DIHE)=1442.865 E(IMPR)=239.744 E(VDW )=369.740 E(ELEC)=-15719.831 | | E(HARM)=0.000 E(CDIH)=14.638 E(NCS )=0.000 E(NOE )=25.545 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1879.307 E(kin)=7333.184 temperature=500.336 | | Etotal =-9212.491 grad(E)=35.526 E(BOND)=2287.938 E(ANGL)=2112.809 | | E(DIHE)=1447.959 E(IMPR)=228.863 E(VDW )=340.629 E(ELEC)=-15673.321 | | E(HARM)=0.000 E(CDIH)=15.612 E(NCS )=0.000 E(NOE )=27.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.283 E(kin)=47.096 temperature=3.213 | | Etotal =58.723 grad(E)=0.239 E(BOND)=32.080 E(ANGL)=50.182 | | E(DIHE)=7.821 E(IMPR)=5.117 E(VDW )=30.567 E(ELEC)=33.677 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=3.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1622.039 E(kin)=7334.928 temperature=500.455 | | Etotal =-8956.967 grad(E)=35.766 E(BOND)=2322.443 E(ANGL)=2059.330 | | E(DIHE)=1509.155 E(IMPR)=225.961 E(VDW )=439.263 E(ELEC)=-15559.434 | | E(HARM)=0.000 E(CDIH)=16.620 E(NCS )=0.000 E(NOE )=29.696 | | 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 1500 steps ----------------------- | E(kin)+E(total)=468.909 E(kin)=53.679 temperature=3.662 | | Etotal =464.639 grad(E)=0.638 E(BOND)=78.950 E(ANGL)=49.460 | | E(DIHE)=69.891 E(IMPR)=14.463 E(VDW )=124.162 E(ELEC)=307.543 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=6.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1881.075 E(kin)=7407.567 temperature=505.411 | | Etotal =-9288.643 grad(E)=35.145 E(BOND)=2236.171 E(ANGL)=1988.327 | | E(DIHE)=1455.445 E(IMPR)=231.282 E(VDW )=348.751 E(ELEC)=-15607.668 | | E(HARM)=0.000 E(CDIH)=17.975 E(NCS )=0.000 E(NOE )=41.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1923.263 E(kin)=7323.589 temperature=499.681 | | Etotal =-9246.852 grad(E)=35.467 E(BOND)=2272.339 E(ANGL)=2064.817 | | E(DIHE)=1437.356 E(IMPR)=242.709 E(VDW )=312.624 E(ELEC)=-15626.614 | | E(HARM)=0.000 E(CDIH)=17.167 E(NCS )=0.000 E(NOE )=32.749 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.952 E(kin)=44.337 temperature=3.025 | | Etotal =54.404 grad(E)=0.278 E(BOND)=32.677 E(ANGL)=34.902 | | E(DIHE)=8.511 E(IMPR)=6.583 E(VDW )=30.802 E(ELEC)=41.940 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=3.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1631.756 E(kin)=7334.562 temperature=500.430 | | Etotal =-8966.318 grad(E)=35.756 E(BOND)=2320.827 E(ANGL)=2059.507 | | E(DIHE)=1506.839 E(IMPR)=226.501 E(VDW )=435.178 E(ELEC)=-15561.601 | | E(HARM)=0.000 E(CDIH)=16.638 E(NCS )=0.000 E(NOE )=29.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=464.385 E(kin)=53.441 temperature=3.646 | | Etotal =460.048 grad(E)=0.632 E(BOND)=78.389 E(ANGL)=49.068 | | E(DIHE)=69.932 E(IMPR)=14.581 E(VDW )=124.299 E(ELEC)=302.868 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=6.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2015.901 E(kin)=7315.222 temperature=499.110 | | Etotal =-9331.123 grad(E)=35.234 E(BOND)=2245.754 E(ANGL)=2005.683 | | E(DIHE)=1456.724 E(IMPR)=226.917 E(VDW )=317.594 E(ELEC)=-15620.271 | | E(HARM)=0.000 E(CDIH)=13.195 E(NCS )=0.000 E(NOE )=23.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1923.046 E(kin)=7343.507 temperature=501.040 | | Etotal =-9266.554 grad(E)=35.501 E(BOND)=2264.919 E(ANGL)=2029.148 | | E(DIHE)=1454.893 E(IMPR)=232.302 E(VDW )=291.783 E(ELEC)=-15587.533 | | E(HARM)=0.000 E(CDIH)=18.667 E(NCS )=0.000 E(NOE )=29.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.729 E(kin)=41.368 temperature=2.823 | | Etotal =59.157 grad(E)=0.242 E(BOND)=27.449 E(ANGL)=34.053 | | E(DIHE)=4.619 E(IMPR)=4.970 E(VDW )=20.947 E(ELEC)=44.059 | | E(HARM)=0.000 E(CDIH)=5.860 E(NCS )=0.000 E(NOE )=6.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1640.859 E(kin)=7334.842 temperature=500.449 | | Etotal =-8975.700 grad(E)=35.748 E(BOND)=2319.080 E(ANGL)=2058.558 | | E(DIHE)=1505.215 E(IMPR)=226.682 E(VDW )=430.697 E(ELEC)=-15562.412 | | E(HARM)=0.000 E(CDIH)=16.701 E(NCS )=0.000 E(NOE )=29.778 | | 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 1600 steps ----------------------- | E(kin)+E(total)=459.916 E(kin)=53.128 temperature=3.625 | | Etotal =455.926 grad(E)=0.625 E(BOND)=77.916 E(ANGL)=48.955 | | E(DIHE)=69.426 E(IMPR)=14.413 E(VDW )=124.914 E(ELEC)=298.234 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=6.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2039.413 E(kin)=7344.521 temperature=501.109 | | Etotal =-9383.934 grad(E)=35.205 E(BOND)=2237.757 E(ANGL)=2007.762 | | E(DIHE)=1465.104 E(IMPR)=238.008 E(VDW )=288.475 E(ELEC)=-15677.243 | | E(HARM)=0.000 E(CDIH)=18.410 E(NCS )=0.000 E(NOE )=37.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2029.974 E(kin)=7331.714 temperature=500.235 | | Etotal =-9361.687 grad(E)=35.351 E(BOND)=2266.533 E(ANGL)=2021.960 | | E(DIHE)=1468.982 E(IMPR)=227.536 E(VDW )=372.498 E(ELEC)=-15757.702 | | E(HARM)=0.000 E(CDIH)=15.536 E(NCS )=0.000 E(NOE )=22.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.950 E(kin)=37.676 temperature=2.571 | | Etotal =49.584 grad(E)=0.225 E(BOND)=31.363 E(ANGL)=24.022 | | E(DIHE)=5.732 E(IMPR)=7.390 E(VDW )=32.187 E(ELEC)=47.602 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=5.545 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1652.650 E(kin)=7334.747 temperature=500.442 | | Etotal =-8987.397 grad(E)=35.736 E(BOND)=2317.488 E(ANGL)=2057.449 | | E(DIHE)=1504.117 E(IMPR)=226.708 E(VDW )=428.933 E(ELEC)=-15568.330 | | E(HARM)=0.000 E(CDIH)=16.666 E(NCS )=0.000 E(NOE )=29.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=457.822 E(kin)=52.729 temperature=3.598 | | Etotal =453.896 grad(E)=0.621 E(BOND)=77.446 E(ANGL)=48.793 | | E(DIHE)=68.655 E(IMPR)=14.252 E(VDW )=123.538 E(ELEC)=295.699 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=6.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1924.352 E(kin)=7298.443 temperature=497.965 | | Etotal =-9222.796 grad(E)=35.417 E(BOND)=2280.760 E(ANGL)=2022.290 | | E(DIHE)=1479.402 E(IMPR)=215.282 E(VDW )=302.433 E(ELEC)=-15575.467 | | E(HARM)=0.000 E(CDIH)=27.037 E(NCS )=0.000 E(NOE )=25.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1974.950 E(kin)=7313.341 temperature=498.982 | | Etotal =-9288.291 grad(E)=35.447 E(BOND)=2266.296 E(ANGL)=2035.058 | | E(DIHE)=1464.600 E(IMPR)=231.352 E(VDW )=248.571 E(ELEC)=-15579.869 | | E(HARM)=0.000 E(CDIH)=17.864 E(NCS )=0.000 E(NOE )=27.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.396 E(kin)=42.210 temperature=2.880 | | Etotal =52.186 grad(E)=0.189 E(BOND)=29.723 E(ANGL)=26.531 | | E(DIHE)=7.865 E(IMPR)=10.195 E(VDW )=21.725 E(ELEC)=40.969 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=6.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1662.129 E(kin)=7334.117 temperature=500.399 | | Etotal =-8996.247 grad(E)=35.728 E(BOND)=2315.982 E(ANGL)=2056.790 | | E(DIHE)=1502.955 E(IMPR)=226.845 E(VDW )=423.629 E(ELEC)=-15568.669 | | E(HARM)=0.000 E(CDIH)=16.701 E(NCS )=0.000 E(NOE )=29.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=454.362 E(kin)=52.574 temperature=3.587 | | Etotal =450.141 grad(E)=0.614 E(BOND)=76.957 E(ANGL)=48.433 | | E(DIHE)=67.980 E(IMPR)=14.171 E(VDW )=125.520 E(ELEC)=291.409 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=6.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1846.855 E(kin)=7344.167 temperature=501.085 | | Etotal =-9191.022 grad(E)=35.157 E(BOND)=2273.427 E(ANGL)=2068.414 | | E(DIHE)=1460.616 E(IMPR)=218.746 E(VDW )=270.440 E(ELEC)=-15527.191 | | E(HARM)=0.000 E(CDIH)=21.922 E(NCS )=0.000 E(NOE )=22.604 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1825.443 E(kin)=7318.864 temperature=499.359 | | Etotal =-9144.307 grad(E)=35.593 E(BOND)=2288.949 E(ANGL)=2078.546 | | E(DIHE)=1475.085 E(IMPR)=216.650 E(VDW )=243.686 E(ELEC)=-15492.487 | | E(HARM)=0.000 E(CDIH)=17.260 E(NCS )=0.000 E(NOE )=28.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.935 E(kin)=39.198 temperature=2.674 | | Etotal =34.299 grad(E)=0.225 E(BOND)=32.412 E(ANGL)=24.134 | | E(DIHE)=8.459 E(IMPR)=4.110 E(VDW )=52.931 E(ELEC)=53.840 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=7.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1666.795 E(kin)=7333.681 temperature=500.370 | | Etotal =-9000.477 grad(E)=35.724 E(BOND)=2315.210 E(ANGL)=2057.412 | | E(DIHE)=1502.159 E(IMPR)=226.554 E(VDW )=418.488 E(ELEC)=-15566.492 | | E(HARM)=0.000 E(CDIH)=16.717 E(NCS )=0.000 E(NOE )=29.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=448.679 E(kin)=52.301 temperature=3.568 | | Etotal =444.387 grad(E)=0.607 E(BOND)=76.180 E(ANGL)=48.047 | | E(DIHE)=67.178 E(IMPR)=14.087 E(VDW )=127.608 E(ELEC)=287.640 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=6.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1902.662 E(kin)=7405.284 temperature=505.255 | | Etotal =-9307.947 grad(E)=34.937 E(BOND)=2217.446 E(ANGL)=2042.482 | | E(DIHE)=1474.090 E(IMPR)=219.084 E(VDW )=307.876 E(ELEC)=-15618.961 | | E(HARM)=0.000 E(CDIH)=20.647 E(NCS )=0.000 E(NOE )=29.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1836.372 E(kin)=7336.861 temperature=500.587 | | Etotal =-9173.233 grad(E)=35.593 E(BOND)=2280.482 E(ANGL)=2065.790 | | E(DIHE)=1469.033 E(IMPR)=216.670 E(VDW )=286.914 E(ELEC)=-15540.374 | | E(HARM)=0.000 E(CDIH)=19.479 E(NCS )=0.000 E(NOE )=28.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.166 E(kin)=44.771 temperature=3.055 | | Etotal =57.858 grad(E)=0.241 E(BOND)=38.397 E(ANGL)=20.033 | | E(DIHE)=7.032 E(IMPR)=4.716 E(VDW )=28.869 E(ELEC)=56.400 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=3.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1671.506 E(kin)=7333.770 temperature=500.376 | | Etotal =-9005.276 grad(E)=35.720 E(BOND)=2314.245 E(ANGL)=2057.645 | | E(DIHE)=1501.239 E(IMPR)=226.279 E(VDW )=414.833 E(ELEC)=-15565.767 | | E(HARM)=0.000 E(CDIH)=16.794 E(NCS )=0.000 E(NOE )=29.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=443.312 E(kin)=52.110 temperature=3.555 | | Etotal =439.196 grad(E)=0.600 E(BOND)=75.602 E(ANGL)=47.513 | | E(DIHE)=66.472 E(IMPR)=14.007 E(VDW )=127.759 E(ELEC)=283.805 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=6.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1747.843 E(kin)=7342.871 temperature=500.997 | | Etotal =-9090.715 grad(E)=35.777 E(BOND)=2287.661 E(ANGL)=2112.572 | | E(DIHE)=1483.779 E(IMPR)=210.423 E(VDW )=191.353 E(ELEC)=-15418.655 | | E(HARM)=0.000 E(CDIH)=19.695 E(NCS )=0.000 E(NOE )=22.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1841.951 E(kin)=7309.052 temperature=498.689 | | Etotal =-9151.003 grad(E)=35.597 E(BOND)=2276.833 E(ANGL)=2047.835 | | E(DIHE)=1475.875 E(IMPR)=217.777 E(VDW )=264.875 E(ELEC)=-15475.676 | | E(HARM)=0.000 E(CDIH)=16.607 E(NCS )=0.000 E(NOE )=24.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.769 E(kin)=38.370 temperature=2.618 | | Etotal =68.536 grad(E)=0.244 E(BOND)=26.486 E(ANGL)=40.948 | | E(DIHE)=7.326 E(IMPR)=9.936 E(VDW )=56.551 E(ELEC)=72.894 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=4.150 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1676.113 E(kin)=7333.102 temperature=500.330 | | Etotal =-9009.214 grad(E)=35.717 E(BOND)=2313.234 E(ANGL)=2057.380 | | E(DIHE)=1500.553 E(IMPR)=226.049 E(VDW )=410.780 E(ELEC)=-15563.332 | | E(HARM)=0.000 E(CDIH)=16.789 E(NCS )=0.000 E(NOE )=29.334 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=438.246 E(kin)=51.941 temperature=3.544 | | Etotal =434.011 grad(E)=0.594 E(BOND)=74.947 E(ANGL)=47.374 | | E(DIHE)=65.707 E(IMPR)=13.981 E(VDW )=128.681 E(ELEC)=280.581 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=6.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1810.601 E(kin)=7409.758 temperature=505.560 | | Etotal =-9220.360 grad(E)=35.590 E(BOND)=2245.694 E(ANGL)=2052.119 | | E(DIHE)=1459.858 E(IMPR)=225.539 E(VDW )=208.227 E(ELEC)=-15450.792 | | E(HARM)=0.000 E(CDIH)=14.318 E(NCS )=0.000 E(NOE )=24.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1841.347 E(kin)=7337.527 temperature=500.632 | | Etotal =-9178.873 grad(E)=35.602 E(BOND)=2277.675 E(ANGL)=2036.281 | | E(DIHE)=1462.347 E(IMPR)=224.226 E(VDW )=196.452 E(ELEC)=-15417.841 | | E(HARM)=0.000 E(CDIH)=15.367 E(NCS )=0.000 E(NOE )=26.621 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.091 E(kin)=45.742 temperature=3.121 | | Etotal =42.808 grad(E)=0.197 E(BOND)=35.831 E(ANGL)=38.505 | | E(DIHE)=6.415 E(IMPR)=6.880 E(VDW )=31.771 E(ELEC)=21.283 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=5.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1680.461 E(kin)=7333.218 temperature=500.338 | | Etotal =-9013.679 grad(E)=35.714 E(BOND)=2312.298 E(ANGL)=2056.824 | | E(DIHE)=1499.548 E(IMPR)=226.001 E(VDW )=405.140 E(ELEC)=-15559.503 | | E(HARM)=0.000 E(CDIH)=16.751 E(NCS )=0.000 E(NOE )=29.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=433.284 E(kin)=51.792 temperature=3.534 | | Etotal =429.178 grad(E)=0.587 E(BOND)=74.400 E(ANGL)=47.283 | | E(DIHE)=65.133 E(IMPR)=13.844 E(VDW )=131.631 E(ELEC)=277.864 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=6.519 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1843.030 E(kin)=7288.057 temperature=497.257 | | Etotal =-9131.087 grad(E)=36.140 E(BOND)=2285.598 E(ANGL)=2070.760 | | E(DIHE)=1481.645 E(IMPR)=210.796 E(VDW )=260.861 E(ELEC)=-15482.054 | | E(HARM)=0.000 E(CDIH)=17.212 E(NCS )=0.000 E(NOE )=24.095 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1841.813 E(kin)=7331.716 temperature=500.236 | | Etotal =-9173.529 grad(E)=35.528 E(BOND)=2274.359 E(ANGL)=2035.815 | | E(DIHE)=1482.534 E(IMPR)=223.211 E(VDW )=250.232 E(ELEC)=-15487.702 | | E(HARM)=0.000 E(CDIH)=17.720 E(NCS )=0.000 E(NOE )=30.302 | | 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)=15.275 E(kin)=43.366 temperature=2.959 | | Etotal =45.619 grad(E)=0.343 E(BOND)=32.412 E(ANGL)=32.926 | | E(DIHE)=8.172 E(IMPR)=7.686 E(VDW )=25.037 E(ELEC)=34.705 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=6.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1684.598 E(kin)=7333.180 temperature=500.335 | | Etotal =-9017.778 grad(E)=35.709 E(BOND)=2311.325 E(ANGL)=2056.286 | | E(DIHE)=1499.111 E(IMPR)=225.930 E(VDW )=401.168 E(ELEC)=-15557.662 | | E(HARM)=0.000 E(CDIH)=16.776 E(NCS )=0.000 E(NOE )=29.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=428.460 E(kin)=51.594 temperature=3.520 | | Etotal =424.456 grad(E)=0.583 E(BOND)=73.867 E(ANGL)=47.087 | | E(DIHE)=64.362 E(IMPR)=13.727 E(VDW )=132.280 E(ELEC)=274.569 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=6.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1912.102 E(kin)=7352.134 temperature=501.629 | | Etotal =-9264.236 grad(E)=35.457 E(BOND)=2232.423 E(ANGL)=2029.826 | | E(DIHE)=1512.932 E(IMPR)=220.520 E(VDW )=240.416 E(ELEC)=-15546.848 | | E(HARM)=0.000 E(CDIH)=13.556 E(NCS )=0.000 E(NOE )=32.940 | | 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)=-1883.721 E(kin)=7337.306 temperature=500.617 | | Etotal =-9221.027 grad(E)=35.424 E(BOND)=2264.124 E(ANGL)=2060.258 | | E(DIHE)=1498.979 E(IMPR)=215.388 E(VDW )=277.964 E(ELEC)=-15579.847 | | E(HARM)=0.000 E(CDIH)=15.372 E(NCS )=0.000 E(NOE )=26.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.674 E(kin)=48.852 temperature=3.333 | | Etotal =52.284 grad(E)=0.404 E(BOND)=38.186 E(ANGL)=25.859 | | E(DIHE)=10.313 E(IMPR)=7.461 E(VDW )=33.802 E(ELEC)=50.098 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=4.695 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1689.576 E(kin)=7333.283 temperature=500.342 | | Etotal =-9022.859 grad(E)=35.702 E(BOND)=2310.145 E(ANGL)=2056.385 | | E(DIHE)=1499.108 E(IMPR)=225.666 E(VDW )=398.087 E(ELEC)=-15558.217 | | E(HARM)=0.000 E(CDIH)=16.741 E(NCS )=0.000 E(NOE )=29.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=424.220 E(kin)=51.531 temperature=3.516 | | Etotal =420.398 grad(E)=0.581 E(BOND)=73.557 E(ANGL)=46.678 | | E(DIHE)=63.573 E(IMPR)=13.705 E(VDW )=132.133 E(ELEC)=271.253 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=6.505 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4917 SELRPN: 0 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/ps] : -0.02606 0.02993 -0.03147 ang. mom. [amu A/ps] : -11484.17897 177796.51343 41955.57024 kin. ener. [Kcal/mol] : 0.75357 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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 12637 exclusions, 4287 interactions(1-4) and 8350 GB exclusions NBONDS: found 582448 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)=-801.544 E(kin)=7352.008 temperature=501.620 | | Etotal =-8153.552 grad(E)=35.018 E(BOND)=2191.458 E(ANGL)=2084.645 | | E(DIHE)=2521.553 E(IMPR)=308.728 E(VDW )=240.416 E(ELEC)=-15546.848 | | E(HARM)=0.000 E(CDIH)=13.556 E(NCS )=0.000 E(NOE )=32.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-906.408 E(kin)=7367.637 temperature=502.686 | | Etotal =-8274.044 grad(E)=35.057 E(BOND)=2247.830 E(ANGL)=2021.725 | | E(DIHE)=2356.829 E(IMPR)=281.349 E(VDW )=142.228 E(ELEC)=-15366.681 | | E(HARM)=0.000 E(CDIH)=13.860 E(NCS )=0.000 E(NOE )=28.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-853.286 E(kin)=7341.553 temperature=500.907 | | Etotal =-8194.839 grad(E)=35.701 E(BOND)=2291.287 E(ANGL)=2108.818 | | E(DIHE)=2387.633 E(IMPR)=278.026 E(VDW )=278.370 E(ELEC)=-15582.994 | | E(HARM)=0.000 E(CDIH)=15.555 E(NCS )=0.000 E(NOE )=28.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.654 E(kin)=58.574 temperature=3.996 | | Etotal =78.073 grad(E)=0.468 E(BOND)=46.724 E(ANGL)=38.627 | | E(DIHE)=47.674 E(IMPR)=13.652 E(VDW )=74.135 E(ELEC)=87.627 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=3.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-885.083 E(kin)=7346.339 temperature=501.233 | | Etotal =-8231.423 grad(E)=35.685 E(BOND)=2295.464 E(ANGL)=2058.770 | | E(DIHE)=2325.418 E(IMPR)=266.962 E(VDW )=178.844 E(ELEC)=-15394.992 | | E(HARM)=0.000 E(CDIH)=16.584 E(NCS )=0.000 E(NOE )=21.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-832.780 E(kin)=7327.201 temperature=499.927 | | Etotal =-8159.980 grad(E)=35.775 E(BOND)=2294.765 E(ANGL)=2088.848 | | E(DIHE)=2318.386 E(IMPR)=286.245 E(VDW )=165.067 E(ELEC)=-15359.234 | | E(HARM)=0.000 E(CDIH)=18.750 E(NCS )=0.000 E(NOE )=27.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.415 E(kin)=51.816 temperature=3.535 | | Etotal =63.980 grad(E)=0.386 E(BOND)=37.453 E(ANGL)=37.864 | | E(DIHE)=10.749 E(IMPR)=9.107 E(VDW )=16.109 E(ELEC)=43.795 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=3.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-843.033 E(kin)=7334.377 temperature=500.417 | | Etotal =-8177.410 grad(E)=35.738 E(BOND)=2293.026 E(ANGL)=2098.833 | | E(DIHE)=2353.009 E(IMPR)=282.135 E(VDW )=221.718 E(ELEC)=-15471.114 | | E(HARM)=0.000 E(CDIH)=17.153 E(NCS )=0.000 E(NOE )=27.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=49.560 E(kin)=55.762 temperature=3.805 | | Etotal =73.473 grad(E)=0.431 E(BOND)=42.379 E(ANGL)=39.530 | | E(DIHE)=48.918 E(IMPR)=12.310 E(VDW )=78.020 E(ELEC)=131.588 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=3.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-981.451 E(kin)=7330.872 temperature=500.178 | | Etotal =-8312.323 grad(E)=35.938 E(BOND)=2324.912 E(ANGL)=2049.743 | | E(DIHE)=2296.603 E(IMPR)=278.773 E(VDW )=323.375 E(ELEC)=-15615.419 | | E(HARM)=0.000 E(CDIH)=13.566 E(NCS )=0.000 E(NOE )=16.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-912.413 E(kin)=7340.691 temperature=500.848 | | Etotal =-8253.104 grad(E)=35.702 E(BOND)=2288.316 E(ANGL)=2070.371 | | E(DIHE)=2312.383 E(IMPR)=280.816 E(VDW )=252.517 E(ELEC)=-15498.678 | | E(HARM)=0.000 E(CDIH)=16.554 E(NCS )=0.000 E(NOE )=24.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.390 E(kin)=36.329 temperature=2.479 | | Etotal =53.200 grad(E)=0.178 E(BOND)=40.507 E(ANGL)=29.763 | | E(DIHE)=12.552 E(IMPR)=8.832 E(VDW )=59.381 E(ELEC)=94.450 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=4.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-866.159 E(kin)=7336.482 temperature=500.561 | | Etotal =-8202.641 grad(E)=35.726 E(BOND)=2291.456 E(ANGL)=2089.346 | | E(DIHE)=2339.467 E(IMPR)=281.696 E(VDW )=231.984 E(ELEC)=-15480.302 | | E(HARM)=0.000 E(CDIH)=16.953 E(NCS )=0.000 E(NOE )=26.759 | | E(COUP)=0.000 E(CARB)=0.000 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)=55.690 E(kin)=50.217 temperature=3.426 | | Etotal =76.259 grad(E)=0.367 E(BOND)=41.823 E(ANGL)=38.949 | | E(DIHE)=44.885 E(IMPR)=11.288 E(VDW )=73.785 E(ELEC)=121.186 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=4.455 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-994.837 E(kin)=7335.798 temperature=500.514 | | Etotal =-8330.634 grad(E)=35.691 E(BOND)=2308.993 E(ANGL)=2089.358 | | E(DIHE)=2299.432 E(IMPR)=294.902 E(VDW )=362.211 E(ELEC)=-15727.863 | | E(HARM)=0.000 E(CDIH)=21.666 E(NCS )=0.000 E(NOE )=20.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-943.910 E(kin)=7329.776 temperature=500.103 | | Etotal =-8273.686 grad(E)=35.636 E(BOND)=2296.469 E(ANGL)=2062.605 | | E(DIHE)=2295.655 E(IMPR)=276.717 E(VDW )=383.493 E(ELEC)=-15631.384 | | E(HARM)=0.000 E(CDIH)=20.170 E(NCS )=0.000 E(NOE )=22.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.953 E(kin)=48.535 temperature=3.312 | | Etotal =59.463 grad(E)=0.291 E(BOND)=33.746 E(ANGL)=39.586 | | E(DIHE)=9.675 E(IMPR)=12.767 E(VDW )=18.287 E(ELEC)=48.594 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=3.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-885.597 E(kin)=7334.805 temperature=500.446 | | Etotal =-8220.402 grad(E)=35.704 E(BOND)=2292.709 E(ANGL)=2082.661 | | E(DIHE)=2328.514 E(IMPR)=280.451 E(VDW )=269.861 E(ELEC)=-15518.073 | | E(HARM)=0.000 E(CDIH)=17.757 E(NCS )=0.000 E(NOE )=25.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=61.651 E(kin)=49.887 temperature=3.404 | | Etotal =78.689 grad(E)=0.351 E(BOND)=40.016 E(ANGL)=40.787 | | E(DIHE)=43.523 E(IMPR)=11.872 E(VDW )=92.037 E(ELEC)=126.034 | | E(HARM)=0.000 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=4.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/ps] : 0.02974 0.00196 -0.03012 ang. mom. [amu A/ps] : 27332.87013 132737.98280-201445.69350 kin. ener. [Kcal/mol] : 0.52743 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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)=-1306.621 E(kin)=6892.796 temperature=470.289 | | Etotal =-8199.418 grad(E)=35.220 E(BOND)=2265.720 E(ANGL)=2145.887 | | E(DIHE)=2299.432 E(IMPR)=412.862 E(VDW )=362.211 E(ELEC)=-15727.863 | | E(HARM)=0.000 E(CDIH)=21.666 E(NCS )=0.000 E(NOE )=20.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1581.665 E(kin)=6972.464 temperature=475.724 | | Etotal =-8554.129 grad(E)=35.024 E(BOND)=2245.582 E(ANGL)=2017.769 | | E(DIHE)=2296.586 E(IMPR)=328.342 E(VDW )=297.062 E(ELEC)=-15782.804 | | E(HARM)=0.000 E(CDIH)=16.946 E(NCS )=0.000 E(NOE )=26.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1448.893 E(kin)=6998.162 temperature=477.477 | | Etotal =-8447.055 grad(E)=34.916 E(BOND)=2248.717 E(ANGL)=2010.369 | | E(DIHE)=2299.903 E(IMPR)=347.964 E(VDW )=272.980 E(ELEC)=-15666.473 | | E(HARM)=0.000 E(CDIH)=16.595 E(NCS )=0.000 E(NOE )=22.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.245 E(kin)=51.725 temperature=3.529 | | Etotal =108.095 grad(E)=0.240 E(BOND)=34.118 E(ANGL)=48.511 | | E(DIHE)=10.128 E(IMPR)=20.062 E(VDW )=39.143 E(ELEC)=44.342 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=3.329 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1647.455 E(kin)=6957.616 temperature=474.711 | | Etotal =-8605.071 grad(E)=34.695 E(BOND)=2206.139 E(ANGL)=2010.741 | | E(DIHE)=2300.761 E(IMPR)=342.014 E(VDW )=439.807 E(ELEC)=-15947.238 | | E(HARM)=0.000 E(CDIH)=16.835 E(NCS )=0.000 E(NOE )=25.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1646.501 E(kin)=6968.357 temperature=475.444 | | Etotal =-8614.858 grad(E)=34.652 E(BOND)=2232.059 E(ANGL)=1966.883 | | E(DIHE)=2287.017 E(IMPR)=330.433 E(VDW )=379.945 E(ELEC)=-15849.752 | | E(HARM)=0.000 E(CDIH)=14.782 E(NCS )=0.000 E(NOE )=23.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.606 E(kin)=28.902 temperature=1.972 | | Etotal =27.061 grad(E)=0.153 E(BOND)=32.326 E(ANGL)=29.068 | | E(DIHE)=9.044 E(IMPR)=14.968 E(VDW )=48.505 E(ELEC)=59.760 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=5.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1547.697 E(kin)=6983.260 temperature=476.461 | | Etotal =-8530.956 grad(E)=34.784 E(BOND)=2240.388 E(ANGL)=1988.626 | | E(DIHE)=2293.460 E(IMPR)=339.198 E(VDW )=326.463 E(ELEC)=-15758.113 | | E(HARM)=0.000 E(CDIH)=15.689 E(NCS )=0.000 E(NOE )=23.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.799 E(kin)=44.469 temperature=3.034 | | Etotal =115.099 grad(E)=0.241 E(BOND)=34.262 E(ANGL)=45.518 | | E(DIHE)=11.563 E(IMPR)=19.751 E(VDW )=69.302 E(ELEC)=105.672 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=4.287 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1752.628 E(kin)=6936.601 temperature=473.277 | | Etotal =-8689.229 grad(E)=34.709 E(BOND)=2193.356 E(ANGL)=2017.858 | | E(DIHE)=2298.878 E(IMPR)=315.394 E(VDW )=313.639 E(ELEC)=-15860.654 | | E(HARM)=0.000 E(CDIH)=11.323 E(NCS )=0.000 E(NOE )=20.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1703.794 E(kin)=6975.309 temperature=475.918 | | Etotal =-8679.102 grad(E)=34.585 E(BOND)=2230.023 E(ANGL)=1953.218 | | E(DIHE)=2299.139 E(IMPR)=328.202 E(VDW )=348.268 E(ELEC)=-15879.003 | | E(HARM)=0.000 E(CDIH)=15.867 E(NCS )=0.000 E(NOE )=25.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.106 E(kin)=23.742 temperature=1.620 | | Etotal =36.511 grad(E)=0.168 E(BOND)=40.942 E(ANGL)=27.268 | | E(DIHE)=6.364 E(IMPR)=7.088 E(VDW )=47.297 E(ELEC)=32.269 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=6.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1599.729 E(kin)=6980.609 temperature=476.280 | | Etotal =-8580.338 grad(E)=34.718 E(BOND)=2236.933 E(ANGL)=1976.823 | | E(DIHE)=2295.353 E(IMPR)=335.533 E(VDW )=333.731 E(ELEC)=-15798.410 | | E(HARM)=0.000 E(CDIH)=15.748 E(NCS )=0.000 E(NOE )=23.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.578 E(kin)=38.991 temperature=2.660 | | Etotal =118.968 grad(E)=0.238 E(BOND)=36.949 E(ANGL)=43.677 | | E(DIHE)=10.478 E(IMPR)=17.426 E(VDW )=63.665 E(ELEC)=105.067 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=5.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1747.952 E(kin)=7000.832 temperature=477.660 | | Etotal =-8748.784 grad(E)=34.490 E(BOND)=2241.467 E(ANGL)=1937.325 | | E(DIHE)=2321.453 E(IMPR)=285.843 E(VDW )=290.903 E(ELEC)=-15870.663 | | E(HARM)=0.000 E(CDIH)=19.419 E(NCS )=0.000 E(NOE )=25.469 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1735.590 E(kin)=6962.573 temperature=475.049 | | Etotal =-8698.164 grad(E)=34.494 E(BOND)=2216.775 E(ANGL)=1974.274 | | E(DIHE)=2298.412 E(IMPR)=313.560 E(VDW )=318.254 E(ELEC)=-15863.675 | | E(HARM)=0.000 E(CDIH)=15.658 E(NCS )=0.000 E(NOE )=28.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.136 E(kin)=36.810 temperature=2.512 | | Etotal =43.082 grad(E)=0.209 E(BOND)=28.788 E(ANGL)=28.174 | | E(DIHE)=9.936 E(IMPR)=10.223 E(VDW )=37.399 E(ELEC)=38.587 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=4.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1633.694 E(kin)=6976.100 temperature=475.972 | | Etotal =-8609.795 grad(E)=34.662 E(BOND)=2231.893 E(ANGL)=1976.186 | | E(DIHE)=2296.118 E(IMPR)=330.040 E(VDW )=329.862 E(ELEC)=-15814.726 | | E(HARM)=0.000 E(CDIH)=15.726 E(NCS )=0.000 E(NOE )=25.106 | | 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 200 steps ----------------------- | E(kin)+E(total)=124.335 E(kin)=39.242 temperature=2.677 | | Etotal =116.970 grad(E)=0.251 E(BOND)=36.156 E(ANGL)=40.379 | | E(DIHE)=10.430 E(IMPR)=18.558 E(VDW )=58.604 E(ELEC)=97.213 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=5.398 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/ps] : 0.00385 0.03269 0.06493 ang. mom. [amu A/ps] : 52375.04064 24119.21814-135744.82463 kin. ener. [Kcal/mol] : 1.55696 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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)=-1979.764 E(kin)=6641.650 temperature=453.153 | | Etotal =-8621.414 grad(E)=34.061 E(BOND)=2197.914 E(ANGL)=1993.911 | | E(DIHE)=2321.453 E(IMPR)=400.180 E(VDW )=290.903 E(ELEC)=-15870.663 | | E(HARM)=0.000 E(CDIH)=19.419 E(NCS )=0.000 E(NOE )=25.469 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2462.495 E(kin)=6633.965 temperature=452.629 | | Etotal =-9096.461 grad(E)=33.376 E(BOND)=2137.215 E(ANGL)=1866.955 | | E(DIHE)=2291.060 E(IMPR)=336.077 E(VDW )=311.085 E(ELEC)=-16079.227 | | E(HARM)=0.000 E(CDIH)=23.220 E(NCS )=0.000 E(NOE )=17.154 | | 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)=-2254.584 E(kin)=6654.526 temperature=454.032 | | Etotal =-8909.110 grad(E)=33.741 E(BOND)=2157.738 E(ANGL)=1923.624 | | E(DIHE)=2301.897 E(IMPR)=357.585 E(VDW )=268.643 E(ELEC)=-15959.385 | | E(HARM)=0.000 E(CDIH)=15.064 E(NCS )=0.000 E(NOE )=25.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.078 E(kin)=32.259 temperature=2.201 | | Etotal =143.404 grad(E)=0.248 E(BOND)=31.208 E(ANGL)=52.024 | | E(DIHE)=7.031 E(IMPR)=17.101 E(VDW )=21.126 E(ELEC)=72.880 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=2.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2589.825 E(kin)=6631.706 temperature=452.475 | | Etotal =-9221.531 grad(E)=33.101 E(BOND)=2050.844 E(ANGL)=1863.878 | | E(DIHE)=2287.444 E(IMPR)=337.573 E(VDW )=432.316 E(ELEC)=-16225.086 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=22.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2527.388 E(kin)=6611.054 temperature=451.066 | | Etotal =-9138.442 grad(E)=33.385 E(BOND)=2126.789 E(ANGL)=1845.524 | | E(DIHE)=2290.450 E(IMPR)=345.197 E(VDW )=402.185 E(ELEC)=-16186.479 | | E(HARM)=0.000 E(CDIH)=16.215 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 50 steps ----------------------- | E(kin)+E(total)=24.317 E(kin)=28.747 temperature=1.961 | | Etotal =36.360 grad(E)=0.149 E(BOND)=28.473 E(ANGL)=22.250 | | E(DIHE)=7.653 E(IMPR)=7.031 E(VDW )=38.866 E(ELEC)=46.491 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=4.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2390.986 E(kin)=6632.790 temperature=452.549 | | Etotal =-9023.776 grad(E)=33.563 E(BOND)=2142.263 E(ANGL)=1884.574 | | E(DIHE)=2296.173 E(IMPR)=351.391 E(VDW )=335.414 E(ELEC)=-16072.932 | | E(HARM)=0.000 E(CDIH)=15.640 E(NCS )=0.000 E(NOE )=23.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.857 E(kin)=37.496 temperature=2.558 | | Etotal =155.215 grad(E)=0.271 E(BOND)=33.642 E(ANGL)=55.908 | | E(DIHE)=9.315 E(IMPR)=14.467 E(VDW )=73.734 E(ELEC)=128.955 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=4.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2529.721 E(kin)=6613.959 temperature=451.264 | | Etotal =-9143.680 grad(E)=33.090 E(BOND)=2102.737 E(ANGL)=1850.621 | | E(DIHE)=2298.507 E(IMPR)=342.689 E(VDW )=400.158 E(ELEC)=-16169.227 | | E(HARM)=0.000 E(CDIH)=14.396 E(NCS )=0.000 E(NOE )=16.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2509.811 E(kin)=6587.831 temperature=449.481 | | Etotal =-9097.642 grad(E)=33.360 E(BOND)=2119.756 E(ANGL)=1862.412 | | E(DIHE)=2290.173 E(IMPR)=335.920 E(VDW )=375.816 E(ELEC)=-16118.913 | | E(HARM)=0.000 E(CDIH)=14.632 E(NCS )=0.000 E(NOE )=22.563 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.043 E(kin)=48.215 temperature=3.290 | | Etotal =47.653 grad(E)=0.132 E(BOND)=30.496 E(ANGL)=24.468 | | E(DIHE)=7.117 E(IMPR)=7.719 E(VDW )=47.568 E(ELEC)=63.487 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=5.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2430.594 E(kin)=6617.803 temperature=451.526 | | Etotal =-9048.398 grad(E)=33.495 E(BOND)=2134.761 E(ANGL)=1877.187 | | E(DIHE)=2294.173 E(IMPR)=346.234 E(VDW )=348.881 E(ELEC)=-16088.259 | | E(HARM)=0.000 E(CDIH)=15.304 E(NCS )=0.000 E(NOE )=23.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.683 E(kin)=46.491 temperature=3.172 | | Etotal =134.278 grad(E)=0.253 E(BOND)=34.309 E(ANGL)=48.913 | | E(DIHE)=9.095 E(IMPR)=14.580 E(VDW )=68.858 E(ELEC)=113.576 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=4.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2572.454 E(kin)=6638.405 temperature=452.932 | | Etotal =-9210.859 grad(E)=33.144 E(BOND)=2059.614 E(ANGL)=1895.530 | | E(DIHE)=2284.390 E(IMPR)=349.142 E(VDW )=325.190 E(ELEC)=-16169.440 | | E(HARM)=0.000 E(CDIH)=16.620 E(NCS )=0.000 E(NOE )=28.096 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2544.474 E(kin)=6601.641 temperature=450.423 | | Etotal =-9146.115 grad(E)=33.276 E(BOND)=2116.232 E(ANGL)=1869.262 | | E(DIHE)=2296.511 E(IMPR)=358.830 E(VDW )=360.250 E(ELEC)=-16187.226 | | E(HARM)=0.000 E(CDIH)=14.708 E(NCS )=0.000 E(NOE )=25.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.530 E(kin)=30.496 temperature=2.081 | | Etotal =33.435 grad(E)=0.165 E(BOND)=25.295 E(ANGL)=26.368 | | E(DIHE)=9.140 E(IMPR)=12.617 E(VDW )=31.247 E(ELEC)=26.889 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=3.694 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2459.064 E(kin)=6613.763 temperature=451.250 | | Etotal =-9072.827 grad(E)=33.440 E(BOND)=2130.129 E(ANGL)=1875.205 | | E(DIHE)=2294.758 E(IMPR)=349.383 E(VDW )=351.723 E(ELEC)=-16113.001 | | E(HARM)=0.000 E(CDIH)=15.155 E(NCS )=0.000 E(NOE )=23.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.744 E(kin)=43.618 temperature=2.976 | | Etotal =124.871 grad(E)=0.252 E(BOND)=33.274 E(ANGL)=44.497 | | E(DIHE)=9.163 E(IMPR)=15.132 E(VDW )=61.842 E(ELEC)=108.129 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=4.422 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/ps] : 0.04810 -0.03252 -0.01983 ang. mom. [amu A/ps] : 64575.88018 -32190.92817 175161.54555 kin. ener. [Kcal/mol] : 1.10624 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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)=-2744.720 E(kin)=6310.702 temperature=430.573 | | Etotal =-9055.422 grad(E)=32.852 E(BOND)=2022.864 E(ANGL)=1948.059 | | E(DIHE)=2284.390 E(IMPR)=488.799 E(VDW )=325.190 E(ELEC)=-16169.440 | | E(HARM)=0.000 E(CDIH)=16.620 E(NCS )=0.000 E(NOE )=28.096 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3098.514 E(kin)=6262.023 temperature=427.251 | | Etotal =-9360.536 grad(E)=32.795 E(BOND)=2028.871 E(ANGL)=1817.581 | | E(DIHE)=2279.460 E(IMPR)=375.062 E(VDW )=355.671 E(ELEC)=-16253.981 | | E(HARM)=0.000 E(CDIH)=15.362 E(NCS )=0.000 E(NOE )=21.438 | | 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)=-2952.574 E(kin)=6272.799 temperature=427.987 | | Etotal =-9225.373 grad(E)=32.903 E(BOND)=2071.455 E(ANGL)=1834.628 | | E(DIHE)=2285.920 E(IMPR)=403.571 E(VDW )=340.881 E(ELEC)=-16201.070 | | E(HARM)=0.000 E(CDIH)=13.506 E(NCS )=0.000 E(NOE )=25.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.143 E(kin)=41.222 temperature=2.813 | | Etotal =87.029 grad(E)=0.259 E(BOND)=35.772 E(ANGL)=40.328 | | E(DIHE)=8.186 E(IMPR)=23.294 E(VDW )=19.335 E(ELEC)=46.250 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=5.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3153.437 E(kin)=6221.777 temperature=424.506 | | Etotal =-9375.214 grad(E)=33.074 E(BOND)=2089.811 E(ANGL)=1796.139 | | E(DIHE)=2248.945 E(IMPR)=353.694 E(VDW )=395.971 E(ELEC)=-16303.501 | | E(HARM)=0.000 E(CDIH)=24.813 E(NCS )=0.000 E(NOE )=18.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3104.130 E(kin)=6235.450 temperature=425.438 | | Etotal =-9339.580 grad(E)=32.728 E(BOND)=2050.767 E(ANGL)=1807.486 | | E(DIHE)=2271.458 E(IMPR)=356.615 E(VDW )=322.315 E(ELEC)=-16183.741 | | E(HARM)=0.000 E(CDIH)=15.551 E(NCS )=0.000 E(NOE )=19.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.414 E(kin)=36.987 temperature=2.524 | | Etotal =50.351 grad(E)=0.190 E(BOND)=29.720 E(ANGL)=34.249 | | E(DIHE)=9.790 E(IMPR)=6.301 E(VDW )=32.967 E(ELEC)=59.373 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=1.621 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3028.352 E(kin)=6254.125 temperature=426.713 | | Etotal =-9282.476 grad(E)=32.816 E(BOND)=2061.111 E(ANGL)=1821.057 | | E(DIHE)=2278.689 E(IMPR)=380.093 E(VDW )=331.598 E(ELEC)=-16192.406 | | E(HARM)=0.000 E(CDIH)=14.528 E(NCS )=0.000 E(NOE )=22.852 | | 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 100 steps ----------------------- | E(kin)+E(total)=102.983 E(kin)=43.386 temperature=2.960 | | Etotal =91.189 grad(E)=0.244 E(BOND)=34.474 E(ANGL)=39.798 | | E(DIHE)=11.564 E(IMPR)=29.023 E(VDW )=28.575 E(ELEC)=53.918 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=4.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3362.190 E(kin)=6269.647 temperature=427.772 | | Etotal =-9631.837 grad(E)=32.143 E(BOND)=2012.502 E(ANGL)=1787.166 | | E(DIHE)=2264.174 E(IMPR)=364.913 E(VDW )=503.851 E(ELEC)=-16604.815 | | E(HARM)=0.000 E(CDIH)=20.829 E(NCS )=0.000 E(NOE )=19.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3297.009 E(kin)=6254.470 temperature=426.736 | | Etotal =-9551.479 grad(E)=32.468 E(BOND)=2033.440 E(ANGL)=1777.048 | | E(DIHE)=2262.094 E(IMPR)=354.869 E(VDW )=459.894 E(ELEC)=-16475.654 | | E(HARM)=0.000 E(CDIH)=14.191 E(NCS )=0.000 E(NOE )=22.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.613 E(kin)=38.691 temperature=2.640 | | Etotal =46.475 grad(E)=0.208 E(BOND)=40.459 E(ANGL)=24.404 | | E(DIHE)=11.875 E(IMPR)=11.484 E(VDW )=29.010 E(ELEC)=68.952 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=3.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3117.904 E(kin)=6254.240 temperature=426.720 | | Etotal =-9372.144 grad(E)=32.700 E(BOND)=2051.887 E(ANGL)=1806.387 | | E(DIHE)=2273.157 E(IMPR)=371.685 E(VDW )=374.363 E(ELEC)=-16286.822 | | E(HARM)=0.000 E(CDIH)=14.416 E(NCS )=0.000 E(NOE )=22.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.023 E(kin)=41.880 temperature=2.857 | | Etotal =149.480 grad(E)=0.285 E(BOND)=38.834 E(ANGL)=41.047 | | E(DIHE)=14.048 E(IMPR)=27.330 E(VDW )=66.952 E(ELEC)=146.122 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=4.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3342.880 E(kin)=6241.479 temperature=425.850 | | Etotal =-9584.358 grad(E)=32.059 E(BOND)=2037.534 E(ANGL)=1790.000 | | E(DIHE)=2266.930 E(IMPR)=355.476 E(VDW )=360.577 E(ELEC)=-16435.310 | | E(HARM)=0.000 E(CDIH)=17.052 E(NCS )=0.000 E(NOE )=23.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3326.382 E(kin)=6225.403 temperature=424.753 | | Etotal =-9551.785 grad(E)=32.421 E(BOND)=2032.752 E(ANGL)=1774.898 | | E(DIHE)=2287.973 E(IMPR)=365.417 E(VDW )=419.650 E(ELEC)=-16471.485 | | E(HARM)=0.000 E(CDIH)=15.951 E(NCS )=0.000 E(NOE )=23.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.649 E(kin)=37.522 temperature=2.560 | | Etotal =37.224 grad(E)=0.278 E(BOND)=37.934 E(ANGL)=29.795 | | E(DIHE)=10.605 E(IMPR)=7.894 E(VDW )=50.592 E(ELEC)=60.199 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=2.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3170.024 E(kin)=6247.031 temperature=426.229 | | Etotal =-9417.054 grad(E)=32.630 E(BOND)=2047.104 E(ANGL)=1798.515 | | E(DIHE)=2276.861 E(IMPR)=370.118 E(VDW )=385.685 E(ELEC)=-16332.988 | | E(HARM)=0.000 E(CDIH)=14.800 E(NCS )=0.000 E(NOE )=22.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.971 E(kin)=42.700 temperature=2.913 | | Etotal =152.169 grad(E)=0.308 E(BOND)=39.490 E(ANGL)=40.884 | | E(DIHE)=14.741 E(IMPR)=24.148 E(VDW )=66.230 E(ELEC)=152.688 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=4.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/ps] : -0.01514 0.00387 -0.03113 ang. mom. [amu A/ps] :-117544.13370-199364.92547-213302.05680 kin. ener. [Kcal/mol] : 0.35644 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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)=-3501.832 E(kin)=5924.295 temperature=404.209 | | Etotal =-9426.127 grad(E)=31.869 E(BOND)=2002.188 E(ANGL)=1841.387 | | E(DIHE)=2266.930 E(IMPR)=497.667 E(VDW )=360.577 E(ELEC)=-16435.310 | | E(HARM)=0.000 E(CDIH)=17.052 E(NCS )=0.000 E(NOE )=23.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3972.849 E(kin)=5916.862 temperature=403.702 | | Etotal =-9889.711 grad(E)=31.296 E(BOND)=1989.060 E(ANGL)=1638.474 | | E(DIHE)=2275.416 E(IMPR)=376.960 E(VDW )=531.363 E(ELEC)=-16741.951 | | E(HARM)=0.000 E(CDIH)=23.044 E(NCS )=0.000 E(NOE )=17.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3806.295 E(kin)=5920.272 temperature=403.934 | | Etotal =-9726.567 grad(E)=31.628 E(BOND)=1985.883 E(ANGL)=1717.492 | | E(DIHE)=2287.721 E(IMPR)=395.922 E(VDW )=395.066 E(ELEC)=-16548.224 | | E(HARM)=0.000 E(CDIH)=15.793 E(NCS )=0.000 E(NOE )=23.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.617 E(kin)=49.632 temperature=3.386 | | Etotal =122.084 grad(E)=0.289 E(BOND)=44.443 E(ANGL)=53.783 | | E(DIHE)=13.417 E(IMPR)=23.880 E(VDW )=53.694 E(ELEC)=95.919 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=3.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4126.648 E(kin)=5831.694 temperature=397.891 | | Etotal =-9958.341 grad(E)=31.390 E(BOND)=1916.542 E(ANGL)=1663.244 | | E(DIHE)=2269.678 E(IMPR)=343.565 E(VDW )=462.572 E(ELEC)=-16652.010 | | E(HARM)=0.000 E(CDIH)=10.776 E(NCS )=0.000 E(NOE )=27.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4070.968 E(kin)=5880.546 temperature=401.224 | | Etotal =-9951.514 grad(E)=31.272 E(BOND)=1951.963 E(ANGL)=1646.837 | | E(DIHE)=2274.427 E(IMPR)=361.281 E(VDW )=513.462 E(ELEC)=-16738.529 | | E(HARM)=0.000 E(CDIH)=16.569 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)=40.473 E(kin)=38.621 temperature=2.635 | | Etotal =46.224 grad(E)=0.212 E(BOND)=42.069 E(ANGL)=46.824 | | E(DIHE)=10.729 E(IMPR)=17.331 E(VDW )=20.745 E(ELEC)=40.692 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=3.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3938.632 E(kin)=5900.409 temperature=402.579 | | Etotal =-9839.040 grad(E)=31.450 E(BOND)=1968.923 E(ANGL)=1682.165 | | E(DIHE)=2281.074 E(IMPR)=378.602 E(VDW )=454.264 E(ELEC)=-16643.377 | | E(HARM)=0.000 E(CDIH)=16.181 E(NCS )=0.000 E(NOE )=23.128 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.100 E(kin)=48.703 temperature=3.323 | | Etotal =145.502 grad(E)=0.309 E(BOND)=46.477 E(ANGL)=61.568 | | E(DIHE)=13.847 E(IMPR)=27.117 E(VDW )=71.840 E(ELEC)=120.342 | | E(HARM)=0.000 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=3.758 | | 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 589962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4164.375 E(kin)=5836.923 temperature=398.247 | | Etotal =-10001.298 grad(E)=31.166 E(BOND)=1907.931 E(ANGL)=1713.133 | | E(DIHE)=2256.285 E(IMPR)=356.715 E(VDW )=442.305 E(ELEC)=-16718.724 | | E(HARM)=0.000 E(CDIH)=14.859 E(NCS )=0.000 E(NOE )=26.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4154.500 E(kin)=5866.683 temperature=400.278 | | Etotal =-10021.184 grad(E)=31.163 E(BOND)=1935.142 E(ANGL)=1654.463 | | E(DIHE)=2264.066 E(IMPR)=353.720 E(VDW )=446.251 E(ELEC)=-16714.009 | | E(HARM)=0.000 E(CDIH)=11.379 E(NCS )=0.000 E(NOE )=27.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.269 E(kin)=36.277 temperature=2.475 | | Etotal =38.856 grad(E)=0.145 E(BOND)=31.804 E(ANGL)=35.712 | | E(DIHE)=7.618 E(IMPR)=8.998 E(VDW )=15.670 E(ELEC)=43.914 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=4.696 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4010.588 E(kin)=5889.167 temperature=401.812 | | Etotal =-9899.755 grad(E)=31.354 E(BOND)=1957.663 E(ANGL)=1672.931 | | E(DIHE)=2275.405 E(IMPR)=370.308 E(VDW )=451.593 E(ELEC)=-16666.921 | | E(HARM)=0.000 E(CDIH)=14.580 E(NCS )=0.000 E(NOE )=24.686 | | 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 150 steps ----------------------- | E(kin)+E(total)=172.746 E(kin)=47.673 temperature=3.253 | | Etotal =148.289 grad(E)=0.299 E(BOND)=45.065 E(ANGL)=55.881 | | E(DIHE)=14.542 E(IMPR)=25.589 E(VDW )=59.471 E(ELEC)=106.800 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=4.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4159.792 E(kin)=5882.277 temperature=401.342 | | Etotal =-10042.069 grad(E)=30.954 E(BOND)=1907.060 E(ANGL)=1684.094 | | E(DIHE)=2287.822 E(IMPR)=356.890 E(VDW )=563.243 E(ELEC)=-16867.404 | | E(HARM)=0.000 E(CDIH)=7.555 E(NCS )=0.000 E(NOE )=18.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4167.196 E(kin)=5863.437 temperature=400.056 | | Etotal =-10030.633 grad(E)=31.076 E(BOND)=1929.667 E(ANGL)=1670.217 | | E(DIHE)=2272.189 E(IMPR)=355.602 E(VDW )=461.525 E(ELEC)=-16755.820 | | E(HARM)=0.000 E(CDIH)=10.284 E(NCS )=0.000 E(NOE )=25.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.416 E(kin)=27.572 temperature=1.881 | | Etotal =27.273 grad(E)=0.127 E(BOND)=36.486 E(ANGL)=20.890 | | E(DIHE)=7.377 E(IMPR)=9.012 E(VDW )=44.972 E(ELEC)=55.831 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=3.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4049.740 E(kin)=5882.734 temperature=401.373 | | Etotal =-9932.474 grad(E)=31.285 E(BOND)=1950.664 E(ANGL)=1672.252 | | E(DIHE)=2274.601 E(IMPR)=366.631 E(VDW )=454.076 E(ELEC)=-16689.146 | | E(HARM)=0.000 E(CDIH)=13.506 E(NCS )=0.000 E(NOE )=24.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.353 E(kin)=44.930 temperature=3.066 | | Etotal =141.032 grad(E)=0.292 E(BOND)=44.754 E(ANGL)=49.523 | | E(DIHE)=13.196 E(IMPR)=23.493 E(VDW )=56.362 E(ELEC)=103.999 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=4.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/ps] : 0.00743 0.06295 0.03563 ang. mom. [amu A/ps] : 373185.52442 149440.04010 105267.28852 kin. ener. [Kcal/mol] : 1.55341 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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)=-4360.576 E(kin)=5519.093 temperature=376.562 | | Etotal =-9879.669 grad(E)=30.848 E(BOND)=1875.521 E(ANGL)=1735.277 | | E(DIHE)=2287.822 E(IMPR)=499.646 E(VDW )=563.243 E(ELEC)=-16867.404 | | E(HARM)=0.000 E(CDIH)=7.555 E(NCS )=0.000 E(NOE )=18.670 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4858.075 E(kin)=5514.824 temperature=376.271 | | Etotal =-10372.899 grad(E)=29.913 E(BOND)=1786.059 E(ANGL)=1652.008 | | E(DIHE)=2264.542 E(IMPR)=370.543 E(VDW )=485.492 E(ELEC)=-16966.143 | | E(HARM)=0.000 E(CDIH)=10.949 E(NCS )=0.000 E(NOE )=23.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4661.276 E(kin)=5556.727 temperature=379.130 | | Etotal =-10218.004 grad(E)=30.315 E(BOND)=1867.380 E(ANGL)=1618.693 | | E(DIHE)=2273.562 E(IMPR)=391.065 E(VDW )=454.307 E(ELEC)=-16861.483 | | E(HARM)=0.000 E(CDIH)=11.802 E(NCS )=0.000 E(NOE )=26.670 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.938 E(kin)=41.266 temperature=2.816 | | Etotal =134.440 grad(E)=0.276 E(BOND)=38.306 E(ANGL)=36.178 | | E(DIHE)=7.879 E(IMPR)=24.987 E(VDW )=38.870 E(ELEC)=46.825 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=4.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4873.896 E(kin)=5520.176 temperature=376.636 | | Etotal =-10394.072 grad(E)=30.132 E(BOND)=1808.711 E(ANGL)=1585.044 | | E(DIHE)=2254.307 E(IMPR)=327.651 E(VDW )=523.035 E(ELEC)=-16930.193 | | E(HARM)=0.000 E(CDIH)=14.352 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4898.562 E(kin)=5499.253 temperature=375.208 | | Etotal =-10397.815 grad(E)=29.947 E(BOND)=1834.249 E(ANGL)=1572.823 | | E(DIHE)=2260.545 E(IMPR)=356.265 E(VDW )=499.809 E(ELEC)=-16956.089 | | E(HARM)=0.000 E(CDIH)=12.349 E(NCS )=0.000 E(NOE )=22.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.825 E(kin)=35.041 temperature=2.391 | | Etotal =37.015 grad(E)=0.252 E(BOND)=32.922 E(ANGL)=31.265 | | E(DIHE)=11.052 E(IMPR)=11.562 E(VDW )=13.362 E(ELEC)=37.138 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=3.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4779.919 E(kin)=5527.990 temperature=377.169 | | Etotal =-10307.909 grad(E)=30.131 E(BOND)=1850.815 E(ANGL)=1595.758 | | E(DIHE)=2267.054 E(IMPR)=373.665 E(VDW )=477.058 E(ELEC)=-16908.786 | | E(HARM)=0.000 E(CDIH)=12.076 E(NCS )=0.000 E(NOE )=24.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.160 E(kin)=47.866 temperature=3.266 | | Etotal =133.436 grad(E)=0.322 E(BOND)=39.370 E(ANGL)=40.856 | | E(DIHE)=11.596 E(IMPR)=26.111 E(VDW )=36.910 E(ELEC)=63.431 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=4.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4952.912 E(kin)=5524.072 temperature=376.902 | | Etotal =-10476.985 grad(E)=29.914 E(BOND)=1834.947 E(ANGL)=1532.715 | | E(DIHE)=2246.948 E(IMPR)=358.320 E(VDW )=552.305 E(ELEC)=-17031.836 | | E(HARM)=0.000 E(CDIH)=12.072 E(NCS )=0.000 E(NOE )=17.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4965.058 E(kin)=5505.961 temperature=375.666 | | Etotal =-10471.019 grad(E)=29.910 E(BOND)=1832.771 E(ANGL)=1552.511 | | E(DIHE)=2261.606 E(IMPR)=349.481 E(VDW )=481.210 E(ELEC)=-16987.380 | | E(HARM)=0.000 E(CDIH)=13.997 E(NCS )=0.000 E(NOE )=24.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.190 E(kin)=37.524 temperature=2.560 | | Etotal =46.443 grad(E)=0.225 E(BOND)=34.211 E(ANGL)=29.741 | | E(DIHE)=9.520 E(IMPR)=13.767 E(VDW )=36.767 E(ELEC)=24.295 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=3.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4841.632 E(kin)=5520.647 temperature=376.668 | | Etotal =-10362.279 grad(E)=30.057 E(BOND)=1844.800 E(ANGL)=1581.343 | | E(DIHE)=2265.238 E(IMPR)=365.604 E(VDW )=478.442 E(ELEC)=-16934.984 | | E(HARM)=0.000 E(CDIH)=12.716 E(NCS )=0.000 E(NOE )=24.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.529 E(kin)=45.876 temperature=3.130 | | Etotal =136.019 grad(E)=0.311 E(BOND)=38.676 E(ANGL)=42.700 | | E(DIHE)=11.245 E(IMPR)=25.449 E(VDW )=36.914 E(ELEC)=65.205 | | E(HARM)=0.000 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=4.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5129.544 E(kin)=5497.524 temperature=375.090 | | Etotal =-10627.068 grad(E)=29.680 E(BOND)=1851.410 E(ANGL)=1509.957 | | E(DIHE)=2256.727 E(IMPR)=355.747 E(VDW )=532.973 E(ELEC)=-17173.182 | | E(HARM)=0.000 E(CDIH)=13.645 E(NCS )=0.000 E(NOE )=25.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5034.448 E(kin)=5516.795 temperature=376.405 | | Etotal =-10551.243 grad(E)=29.886 E(BOND)=1840.345 E(ANGL)=1544.435 | | E(DIHE)=2256.945 E(IMPR)=354.118 E(VDW )=558.096 E(ELEC)=-17142.265 | | E(HARM)=0.000 E(CDIH)=12.843 E(NCS )=0.000 E(NOE )=24.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.609 E(kin)=27.755 temperature=1.894 | | Etotal =65.516 grad(E)=0.256 E(BOND)=30.303 E(ANGL)=26.820 | | E(DIHE)=12.789 E(IMPR)=15.296 E(VDW )=10.652 E(ELEC)=50.601 | | E(HARM)=0.000 E(CDIH)=2.587 E(NCS )=0.000 E(NOE )=2.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4889.836 E(kin)=5519.684 temperature=376.602 | | Etotal =-10409.520 grad(E)=30.015 E(BOND)=1843.686 E(ANGL)=1572.116 | | E(DIHE)=2263.165 E(IMPR)=362.732 E(VDW )=498.356 E(ELEC)=-16986.804 | | E(HARM)=0.000 E(CDIH)=12.748 E(NCS )=0.000 E(NOE )=24.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.618 E(kin)=42.117 temperature=2.874 | | Etotal =147.120 grad(E)=0.307 E(BOND)=36.813 E(ANGL)=42.458 | | E(DIHE)=12.191 E(IMPR)=23.853 E(VDW )=47.329 E(ELEC)=109.018 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=4.002 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/ps] : 0.00446 -0.04284 0.00077 ang. mom. [amu A/ps] : 38077.41995 68984.92345-165912.20717 kin. ener. [Kcal/mol] : 0.54534 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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)=-5316.220 E(kin)=5155.044 temperature=351.723 | | Etotal =-10471.264 grad(E)=29.659 E(BOND)=1817.654 E(ANGL)=1557.218 | | E(DIHE)=2256.727 E(IMPR)=498.047 E(VDW )=532.973 E(ELEC)=-17173.182 | | E(HARM)=0.000 E(CDIH)=13.645 E(NCS )=0.000 E(NOE )=25.655 | | 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 595161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5760.315 E(kin)=5111.681 temperature=348.765 | | Etotal =-10871.996 grad(E)=29.161 E(BOND)=1788.935 E(ANGL)=1463.066 | | E(DIHE)=2281.381 E(IMPR)=344.018 E(VDW )=532.260 E(ELEC)=-17316.087 | | E(HARM)=0.000 E(CDIH)=11.150 E(NCS )=0.000 E(NOE )=23.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5582.285 E(kin)=5184.075 temperature=353.704 | | Etotal =-10766.361 grad(E)=29.123 E(BOND)=1779.665 E(ANGL)=1486.667 | | E(DIHE)=2262.328 E(IMPR)=370.856 E(VDW )=491.672 E(ELEC)=-17198.345 | | E(HARM)=0.000 E(CDIH)=11.215 E(NCS )=0.000 E(NOE )=29.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.107 E(kin)=39.087 temperature=2.667 | | Etotal =122.736 grad(E)=0.323 E(BOND)=30.074 E(ANGL)=31.140 | | E(DIHE)=9.210 E(IMPR)=35.741 E(VDW )=19.866 E(ELEC)=69.167 | | E(HARM)=0.000 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=4.066 | | 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 596219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5843.317 E(kin)=5092.763 temperature=347.474 | | Etotal =-10936.079 grad(E)=28.993 E(BOND)=1785.670 E(ANGL)=1441.114 | | E(DIHE)=2255.819 E(IMPR)=348.589 E(VDW )=613.389 E(ELEC)=-17420.431 | | E(HARM)=0.000 E(CDIH)=14.404 E(NCS )=0.000 E(NOE )=25.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5835.418 E(kin)=5139.501 temperature=350.663 | | Etotal =-10974.919 grad(E)=28.758 E(BOND)=1748.274 E(ANGL)=1452.207 | | E(DIHE)=2275.413 E(IMPR)=358.665 E(VDW )=558.156 E(ELEC)=-17404.744 | | E(HARM)=0.000 E(CDIH)=14.492 E(NCS )=0.000 E(NOE )=22.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.148 E(kin)=38.434 temperature=2.622 | | Etotal =49.233 grad(E)=0.285 E(BOND)=23.853 E(ANGL)=22.477 | | E(DIHE)=12.537 E(IMPR)=16.263 E(VDW )=26.346 E(ELEC)=59.489 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=2.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5708.851 E(kin)=5161.788 temperature=352.184 | | Etotal =-10870.640 grad(E)=28.941 E(BOND)=1763.970 E(ANGL)=1469.437 | | E(DIHE)=2268.870 E(IMPR)=364.760 E(VDW )=524.914 E(ELEC)=-17301.544 | | E(HARM)=0.000 E(CDIH)=12.853 E(NCS )=0.000 E(NOE )=26.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.193 E(kin)=44.712 temperature=3.051 | | Etotal =140.065 grad(E)=0.355 E(BOND)=31.354 E(ANGL)=32.161 | | E(DIHE)=12.799 E(IMPR)=28.427 E(VDW )=40.613 E(ELEC)=121.703 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=4.986 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5899.878 E(kin)=5125.994 temperature=349.741 | | Etotal =-11025.871 grad(E)=28.890 E(BOND)=1788.816 E(ANGL)=1449.924 | | E(DIHE)=2260.506 E(IMPR)=313.344 E(VDW )=582.947 E(ELEC)=-17457.618 | | E(HARM)=0.000 E(CDIH)=11.438 E(NCS )=0.000 E(NOE )=24.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5865.755 E(kin)=5137.362 temperature=350.517 | | Etotal =-11003.117 grad(E)=28.736 E(BOND)=1748.179 E(ANGL)=1428.903 | | E(DIHE)=2259.724 E(IMPR)=344.108 E(VDW )=615.716 E(ELEC)=-17435.856 | | E(HARM)=0.000 E(CDIH)=10.461 E(NCS )=0.000 E(NOE )=25.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.522 E(kin)=33.702 temperature=2.299 | | Etotal =42.964 grad(E)=0.180 E(BOND)=26.926 E(ANGL)=24.760 | | E(DIHE)=5.745 E(IMPR)=18.441 E(VDW )=20.418 E(ELEC)=34.307 | | E(HARM)=0.000 E(CDIH)=2.925 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5761.153 E(kin)=5153.646 temperature=351.628 | | Etotal =-10914.799 grad(E)=28.873 E(BOND)=1758.706 E(ANGL)=1455.926 | | E(DIHE)=2265.821 E(IMPR)=357.876 E(VDW )=555.181 E(ELEC)=-17346.315 | | E(HARM)=0.000 E(CDIH)=12.056 E(NCS )=0.000 E(NOE )=25.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.577 E(kin)=42.942 temperature=2.930 | | Etotal =132.643 grad(E)=0.323 E(BOND)=30.862 E(ANGL)=35.483 | | E(DIHE)=11.781 E(IMPR)=27.329 E(VDW )=55.415 E(ELEC)=119.480 | | E(HARM)=0.000 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=5.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5824.899 E(kin)=5137.491 temperature=350.526 | | Etotal =-10962.390 grad(E)=28.848 E(BOND)=1762.496 E(ANGL)=1466.278 | | E(DIHE)=2293.705 E(IMPR)=369.192 E(VDW )=579.939 E(ELEC)=-17475.626 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=33.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5855.403 E(kin)=5120.236 temperature=349.349 | | Etotal =-10975.639 grad(E)=28.796 E(BOND)=1750.827 E(ANGL)=1436.220 | | E(DIHE)=2287.372 E(IMPR)=335.439 E(VDW )=625.642 E(ELEC)=-17454.565 | | E(HARM)=0.000 E(CDIH)=12.588 E(NCS )=0.000 E(NOE )=30.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.963 E(kin)=33.977 temperature=2.318 | | Etotal =46.898 grad(E)=0.204 E(BOND)=31.278 E(ANGL)=28.502 | | E(DIHE)=9.883 E(IMPR)=22.127 E(VDW )=19.839 E(ELEC)=21.442 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=3.563 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5784.715 E(kin)=5145.294 temperature=351.058 | | Etotal =-10930.009 grad(E)=28.853 E(BOND)=1756.736 E(ANGL)=1451.000 | | E(DIHE)=2271.209 E(IMPR)=352.267 E(VDW )=572.797 E(ELEC)=-17373.378 | | E(HARM)=0.000 E(CDIH)=12.189 E(NCS )=0.000 E(NOE )=27.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.591 E(kin)=43.369 temperature=2.959 | | Etotal =120.164 grad(E)=0.299 E(BOND)=31.154 E(ANGL)=34.931 | | E(DIHE)=14.683 E(IMPR)=27.874 E(VDW )=57.727 E(ELEC)=114.100 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=5.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/ps] : -0.02112 -0.03442 -0.00709 ang. mom. [amu A/ps] : -33154.27770 38773.53790-160218.05188 kin. ener. [Kcal/mol] : 0.49383 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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)=-5937.308 E(kin)=4860.929 temperature=331.656 | | Etotal =-10798.237 grad(E)=28.988 E(BOND)=1732.627 E(ANGL)=1512.623 | | E(DIHE)=2293.705 E(IMPR)=516.869 E(VDW )=579.939 E(ELEC)=-17475.626 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=33.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6532.489 E(kin)=4823.700 temperature=329.116 | | Etotal =-11356.189 grad(E)=27.760 E(BOND)=1641.886 E(ANGL)=1383.911 | | E(DIHE)=2261.462 E(IMPR)=319.236 E(VDW )=656.055 E(ELEC)=-17662.206 | | E(HARM)=0.000 E(CDIH)=12.274 E(NCS )=0.000 E(NOE )=31.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6352.235 E(kin)=4835.303 temperature=329.908 | | Etotal =-11187.538 grad(E)=28.324 E(BOND)=1718.446 E(ANGL)=1389.860 | | E(DIHE)=2283.039 E(IMPR)=348.295 E(VDW )=575.940 E(ELEC)=-17544.277 | | E(HARM)=0.000 E(CDIH)=12.439 E(NCS )=0.000 E(NOE )=28.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.171 E(kin)=57.392 temperature=3.916 | | Etotal =138.669 grad(E)=0.336 E(BOND)=33.429 E(ANGL)=36.087 | | E(DIHE)=8.191 E(IMPR)=36.676 E(VDW )=35.678 E(ELEC)=70.771 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=3.888 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 602692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6712.974 E(kin)=4733.650 temperature=322.972 | | Etotal =-11446.624 grad(E)=27.821 E(BOND)=1705.371 E(ANGL)=1346.457 | | E(DIHE)=2267.274 E(IMPR)=319.683 E(VDW )=668.466 E(ELEC)=-17799.324 | | E(HARM)=0.000 E(CDIH)=18.172 E(NCS )=0.000 E(NOE )=27.277 | | 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)=-6633.413 E(kin)=4783.575 temperature=326.378 | | Etotal =-11416.987 grad(E)=27.964 E(BOND)=1699.388 E(ANGL)=1358.719 | | E(DIHE)=2261.576 E(IMPR)=323.579 E(VDW )=667.385 E(ELEC)=-17766.568 | | E(HARM)=0.000 E(CDIH)=12.513 E(NCS )=0.000 E(NOE )=26.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.092 E(kin)=26.504 temperature=1.808 | | Etotal =54.274 grad(E)=0.198 E(BOND)=23.704 E(ANGL)=20.438 | | E(DIHE)=5.822 E(IMPR)=12.031 E(VDW )=13.853 E(ELEC)=38.166 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=3.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6492.824 E(kin)=4809.439 temperature=328.143 | | Etotal =-11302.262 grad(E)=28.144 E(BOND)=1708.917 E(ANGL)=1374.289 | | E(DIHE)=2272.308 E(IMPR)=335.937 E(VDW )=621.662 E(ELEC)=-17655.423 | | E(HARM)=0.000 E(CDIH)=12.476 E(NCS )=0.000 E(NOE )=27.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.946 E(kin)=51.644 temperature=3.524 | | Etotal =155.721 grad(E)=0.329 E(BOND)=30.504 E(ANGL)=33.203 | | E(DIHE)=12.871 E(IMPR)=29.961 E(VDW )=53.132 E(ELEC)=124.844 | | E(HARM)=0.000 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=3.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6706.904 E(kin)=4781.418 temperature=326.231 | | Etotal =-11488.323 grad(E)=27.660 E(BOND)=1685.720 E(ANGL)=1342.319 | | E(DIHE)=2266.205 E(IMPR)=335.349 E(VDW )=635.974 E(ELEC)=-17788.380 | | E(HARM)=0.000 E(CDIH)=15.319 E(NCS )=0.000 E(NOE )=19.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6686.080 E(kin)=4763.646 temperature=325.019 | | Etotal =-11449.726 grad(E)=27.887 E(BOND)=1695.964 E(ANGL)=1339.691 | | E(DIHE)=2270.219 E(IMPR)=320.270 E(VDW )=624.456 E(ELEC)=-17739.014 | | E(HARM)=0.000 E(CDIH)=11.785 E(NCS )=0.000 E(NOE )=26.904 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.476 E(kin)=28.338 temperature=1.934 | | Etotal =31.665 grad(E)=0.221 E(BOND)=21.071 E(ANGL)=15.357 | | E(DIHE)=6.209 E(IMPR)=11.357 E(VDW )=18.052 E(ELEC)=34.727 | | E(HARM)=0.000 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=6.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6557.242 E(kin)=4794.175 temperature=327.102 | | Etotal =-11351.417 grad(E)=28.058 E(BOND)=1704.599 E(ANGL)=1362.757 | | E(DIHE)=2271.611 E(IMPR)=330.715 E(VDW )=622.594 E(ELEC)=-17683.286 | | E(HARM)=0.000 E(CDIH)=12.246 E(NCS )=0.000 E(NOE )=27.348 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=183.647 E(kin)=50.117 temperature=3.419 | | Etotal =146.057 grad(E)=0.321 E(BOND)=28.383 E(ANGL)=32.857 | | E(DIHE)=11.147 E(IMPR)=26.381 E(VDW )=44.636 E(ELEC)=111.110 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=4.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6773.037 E(kin)=4779.954 temperature=326.131 | | Etotal =-11552.991 grad(E)=27.735 E(BOND)=1717.012 E(ANGL)=1295.596 | | E(DIHE)=2267.526 E(IMPR)=341.770 E(VDW )=692.252 E(ELEC)=-17910.509 | | E(HARM)=0.000 E(CDIH)=20.465 E(NCS )=0.000 E(NOE )=22.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6745.217 E(kin)=4771.976 temperature=325.587 | | Etotal =-11517.193 grad(E)=27.828 E(BOND)=1688.567 E(ANGL)=1334.255 | | E(DIHE)=2263.083 E(IMPR)=321.711 E(VDW )=672.080 E(ELEC)=-17830.373 | | E(HARM)=0.000 E(CDIH)=11.645 E(NCS )=0.000 E(NOE )=21.840 | | 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)=18.201 E(kin)=29.621 temperature=2.021 | | Etotal =32.498 grad(E)=0.255 E(BOND)=24.520 E(ANGL)=21.022 | | E(DIHE)=9.313 E(IMPR)=10.970 E(VDW )=22.059 E(ELEC)=36.477 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=1.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6604.236 E(kin)=4788.625 temperature=326.723 | | Etotal =-11392.861 grad(E)=28.001 E(BOND)=1700.591 E(ANGL)=1355.631 | | E(DIHE)=2269.479 E(IMPR)=328.464 E(VDW )=634.965 E(ELEC)=-17720.058 | | E(HARM)=0.000 E(CDIH)=12.096 E(NCS )=0.000 E(NOE )=25.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.893 E(kin)=46.857 temperature=3.197 | | Etotal =146.343 grad(E)=0.322 E(BOND)=28.332 E(ANGL)=32.749 | | E(DIHE)=11.336 E(IMPR)=23.817 E(VDW )=45.553 E(ELEC)=116.825 | | E(HARM)=0.000 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=4.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/ps] : 0.01149 0.00845 -0.01780 ang. mom. [amu A/ps] : 10858.00295 40114.15378 -20901.80276 kin. ener. [Kcal/mol] : 0.15283 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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)=-7071.516 E(kin)=4335.381 temperature=295.799 | | Etotal =-11406.897 grad(E)=27.931 E(BOND)=1687.131 E(ANGL)=1338.675 | | E(DIHE)=2267.526 E(IMPR)=474.666 E(VDW )=692.252 E(ELEC)=-17910.509 | | E(HARM)=0.000 E(CDIH)=20.465 E(NCS )=0.000 E(NOE )=22.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7408.479 E(kin)=4408.882 temperature=300.814 | | Etotal =-11817.361 grad(E)=26.907 E(BOND)=1591.038 E(ANGL)=1330.120 | | E(DIHE)=2262.807 E(IMPR)=348.122 E(VDW )=632.936 E(ELEC)=-18015.372 | | E(HARM)=0.000 E(CDIH)=12.337 E(NCS )=0.000 E(NOE )=20.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7255.043 E(kin)=4438.951 temperature=302.865 | | Etotal =-11693.994 grad(E)=27.283 E(BOND)=1621.148 E(ANGL)=1318.863 | | E(DIHE)=2262.645 E(IMPR)=354.616 E(VDW )=593.373 E(ELEC)=-17880.808 | | E(HARM)=0.000 E(CDIH)=12.866 E(NCS )=0.000 E(NOE )=23.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.347 E(kin)=38.395 temperature=2.620 | | Etotal =117.600 grad(E)=0.292 E(BOND)=25.797 E(ANGL)=18.503 | | E(DIHE)=9.909 E(IMPR)=26.627 E(VDW )=57.115 E(ELEC)=46.021 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=3.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7500.946 E(kin)=4373.311 temperature=298.387 | | Etotal =-11874.258 grad(E)=27.023 E(BOND)=1615.236 E(ANGL)=1288.049 | | E(DIHE)=2245.840 E(IMPR)=324.962 E(VDW )=676.813 E(ELEC)=-18062.137 | | E(HARM)=0.000 E(CDIH)=13.623 E(NCS )=0.000 E(NOE )=23.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7443.528 E(kin)=4407.781 temperature=300.738 | | Etotal =-11851.309 grad(E)=27.061 E(BOND)=1602.420 E(ANGL)=1271.815 | | E(DIHE)=2266.734 E(IMPR)=322.795 E(VDW )=648.468 E(ELEC)=-18004.860 | | E(HARM)=0.000 E(CDIH)=14.233 E(NCS )=0.000 E(NOE )=27.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.214 E(kin)=35.295 temperature=2.408 | | Etotal =51.921 grad(E)=0.191 E(BOND)=29.326 E(ANGL)=26.361 | | E(DIHE)=9.474 E(IMPR)=16.476 E(VDW )=15.573 E(ELEC)=31.241 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=3.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7349.286 E(kin)=4423.366 temperature=301.802 | | Etotal =-11772.651 grad(E)=27.172 E(BOND)=1611.784 E(ANGL)=1295.339 | | E(DIHE)=2264.689 E(IMPR)=338.706 E(VDW )=620.921 E(ELEC)=-17942.834 | | E(HARM)=0.000 E(CDIH)=13.549 E(NCS )=0.000 E(NOE )=25.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.434 E(kin)=40.036 temperature=2.732 | | Etotal =120.207 grad(E)=0.271 E(BOND)=29.162 E(ANGL)=32.741 | | E(DIHE)=9.907 E(IMPR)=27.265 E(VDW )=50.112 E(ELEC)=73.445 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=4.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7555.548 E(kin)=4470.202 temperature=304.997 | | Etotal =-12025.750 grad(E)=26.623 E(BOND)=1557.018 E(ANGL)=1261.654 | | E(DIHE)=2280.945 E(IMPR)=321.262 E(VDW )=693.566 E(ELEC)=-18169.248 | | E(HARM)=0.000 E(CDIH)=13.201 E(NCS )=0.000 E(NOE )=15.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7513.219 E(kin)=4405.794 temperature=300.603 | | Etotal =-11919.013 grad(E)=27.019 E(BOND)=1598.530 E(ANGL)=1272.203 | | E(DIHE)=2257.404 E(IMPR)=314.035 E(VDW )=719.296 E(ELEC)=-18115.704 | | E(HARM)=0.000 E(CDIH)=12.817 E(NCS )=0.000 E(NOE )=22.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.531 E(kin)=27.128 temperature=1.851 | | Etotal =41.054 grad(E)=0.229 E(BOND)=29.666 E(ANGL)=15.067 | | E(DIHE)=12.473 E(IMPR)=11.544 E(VDW )=17.911 E(ELEC)=50.481 | | E(HARM)=0.000 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=2.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7403.930 E(kin)=4417.508 temperature=301.402 | | Etotal =-11821.439 grad(E)=27.121 E(BOND)=1607.366 E(ANGL)=1287.627 | | E(DIHE)=2262.261 E(IMPR)=330.482 E(VDW )=653.713 E(ELEC)=-18000.457 | | E(HARM)=0.000 E(CDIH)=13.305 E(NCS )=0.000 E(NOE )=24.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.472 E(kin)=37.182 temperature=2.537 | | Etotal =122.292 grad(E)=0.267 E(BOND)=29.989 E(ANGL)=30.154 | | E(DIHE)=11.362 E(IMPR)=25.986 E(VDW )=62.703 E(ELEC)=105.292 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=3.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7621.819 E(kin)=4468.853 temperature=304.905 | | Etotal =-12090.673 grad(E)=26.388 E(BOND)=1552.586 E(ANGL)=1238.008 | | E(DIHE)=2267.910 E(IMPR)=332.960 E(VDW )=750.927 E(ELEC)=-18266.928 | | E(HARM)=0.000 E(CDIH)=10.795 E(NCS )=0.000 E(NOE )=23.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7614.846 E(kin)=4405.170 temperature=300.560 | | Etotal =-12020.016 grad(E)=26.850 E(BOND)=1585.893 E(ANGL)=1249.305 | | E(DIHE)=2282.054 E(IMPR)=313.322 E(VDW )=710.913 E(ELEC)=-18198.155 | | E(HARM)=0.000 E(CDIH)=12.213 E(NCS )=0.000 E(NOE )=24.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.545 E(kin)=28.570 temperature=1.949 | | Etotal =28.430 grad(E)=0.234 E(BOND)=24.342 E(ANGL)=27.057 | | E(DIHE)=7.670 E(IMPR)=22.242 E(VDW )=35.815 E(ELEC)=48.693 | | E(HARM)=0.000 E(CDIH)=2.769 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7456.659 E(kin)=4414.424 temperature=301.192 | | Etotal =-11871.083 grad(E)=27.053 E(BOND)=1601.998 E(ANGL)=1278.046 | | E(DIHE)=2267.209 E(IMPR)=326.192 E(VDW )=668.013 E(ELEC)=-18049.882 | | E(HARM)=0.000 E(CDIH)=13.032 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 200 steps ----------------------- | E(kin)+E(total)=146.931 E(kin)=35.630 temperature=2.431 | | Etotal =137.158 grad(E)=0.285 E(BOND)=30.151 E(ANGL)=33.769 | | E(DIHE)=13.601 E(IMPR)=26.179 E(VDW )=62.313 E(ELEC)=127.420 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=4.100 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/ps] : 0.03899 0.05921 -0.00426 ang. mom. [amu A/ps] : 70861.90016 80906.52785 -82642.53887 kin. ener. [Kcal/mol] : 1.48197 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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)=-7965.336 E(kin)=4008.401 temperature=273.489 | | Etotal =-11973.736 grad(E)=26.737 E(BOND)=1524.692 E(ANGL)=1280.337 | | E(DIHE)=2267.910 E(IMPR)=435.462 E(VDW )=750.927 E(ELEC)=-18266.928 | | E(HARM)=0.000 E(CDIH)=10.795 E(NCS )=0.000 E(NOE )=23.068 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8335.075 E(kin)=4065.552 temperature=277.389 | | Etotal =-12400.628 grad(E)=25.706 E(BOND)=1487.519 E(ANGL)=1184.736 | | E(DIHE)=2282.128 E(IMPR)=302.064 E(VDW )=729.947 E(ELEC)=-18412.678 | | E(HARM)=0.000 E(CDIH)=11.582 E(NCS )=0.000 E(NOE )=14.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8170.683 E(kin)=4076.889 temperature=278.162 | | Etotal =-12247.572 grad(E)=26.146 E(BOND)=1532.069 E(ANGL)=1210.848 | | E(DIHE)=2270.166 E(IMPR)=313.477 E(VDW )=743.226 E(ELEC)=-18352.512 | | E(HARM)=0.000 E(CDIH)=10.670 E(NCS )=0.000 E(NOE )=24.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.326 E(kin)=29.286 temperature=1.998 | | Etotal =116.884 grad(E)=0.303 E(BOND)=28.206 E(ANGL)=30.304 | | E(DIHE)=5.934 E(IMPR)=27.415 E(VDW )=22.316 E(ELEC)=43.113 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=6.240 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8437.901 E(kin)=4029.031 temperature=274.897 | | Etotal =-12466.931 grad(E)=25.711 E(BOND)=1582.242 E(ANGL)=1166.670 | | E(DIHE)=2259.128 E(IMPR)=274.941 E(VDW )=701.914 E(ELEC)=-18495.486 | | E(HARM)=0.000 E(CDIH)=11.596 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)=-8386.839 E(kin)=4042.297 temperature=275.802 | | Etotal =-12429.136 grad(E)=25.809 E(BOND)=1507.762 E(ANGL)=1175.819 | | E(DIHE)=2260.913 E(IMPR)=293.133 E(VDW )=768.765 E(ELEC)=-18473.515 | | E(HARM)=0.000 E(CDIH)=12.173 E(NCS )=0.000 E(NOE )=25.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.411 E(kin)=29.110 temperature=1.986 | | Etotal =41.218 grad(E)=0.182 E(BOND)=33.062 E(ANGL)=20.272 | | E(DIHE)=10.484 E(IMPR)=11.673 E(VDW )=42.413 E(ELEC)=46.752 | | E(HARM)=0.000 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=4.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8278.761 E(kin)=4059.593 temperature=276.982 | | Etotal =-12338.354 grad(E)=25.977 E(BOND)=1519.915 E(ANGL)=1193.333 | | E(DIHE)=2265.539 E(IMPR)=303.305 E(VDW )=755.995 E(ELEC)=-18413.014 | | E(HARM)=0.000 E(CDIH)=11.422 E(NCS )=0.000 E(NOE )=25.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.637 E(kin)=33.937 temperature=2.315 | | Etotal =126.182 grad(E)=0.302 E(BOND)=33.046 E(ANGL)=31.167 | | E(DIHE)=9.694 E(IMPR)=23.396 E(VDW )=36.214 E(ELEC)=75.384 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=5.673 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8470.848 E(kin)=4070.832 temperature=277.749 | | Etotal =-12541.680 grad(E)=25.643 E(BOND)=1519.857 E(ANGL)=1182.801 | | E(DIHE)=2265.094 E(IMPR)=292.663 E(VDW )=720.960 E(ELEC)=-18558.590 | | E(HARM)=0.000 E(CDIH)=14.902 E(NCS )=0.000 E(NOE )=20.632 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8425.951 E(kin)=4035.456 temperature=275.335 | | Etotal =-12461.407 grad(E)=25.780 E(BOND)=1498.650 E(ANGL)=1167.131 | | E(DIHE)=2265.083 E(IMPR)=298.208 E(VDW )=725.324 E(ELEC)=-18451.858 | | E(HARM)=0.000 E(CDIH)=12.512 E(NCS )=0.000 E(NOE )=23.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.824 E(kin)=34.317 temperature=2.341 | | Etotal =45.858 grad(E)=0.143 E(BOND)=30.844 E(ANGL)=19.325 | | E(DIHE)=5.543 E(IMPR)=11.995 E(VDW )=22.790 E(ELEC)=35.764 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=4.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8327.824 E(kin)=4051.547 temperature=276.433 | | Etotal =-12379.372 grad(E)=25.912 E(BOND)=1512.827 E(ANGL)=1184.599 | | E(DIHE)=2265.387 E(IMPR)=301.606 E(VDW )=745.772 E(ELEC)=-18425.962 | | E(HARM)=0.000 E(CDIH)=11.785 E(NCS )=0.000 E(NOE )=24.614 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.266 E(kin)=35.914 temperature=2.450 | | Etotal =121.163 grad(E)=0.276 E(BOND)=33.848 E(ANGL)=30.408 | | E(DIHE)=8.540 E(IMPR)=20.461 E(VDW )=35.447 E(ELEC)=67.455 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=5.344 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8533.307 E(kin)=4043.432 temperature=275.879 | | Etotal =-12576.739 grad(E)=25.565 E(BOND)=1514.174 E(ANGL)=1161.547 | | E(DIHE)=2269.449 E(IMPR)=282.591 E(VDW )=803.040 E(ELEC)=-18647.197 | | E(HARM)=0.000 E(CDIH)=16.945 E(NCS )=0.000 E(NOE )=22.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8529.058 E(kin)=4037.448 temperature=275.471 | | Etotal =-12566.506 grad(E)=25.657 E(BOND)=1491.964 E(ANGL)=1156.481 | | E(DIHE)=2274.888 E(IMPR)=297.593 E(VDW )=753.709 E(ELEC)=-18579.609 | | E(HARM)=0.000 E(CDIH)=14.062 E(NCS )=0.000 E(NOE )=24.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.098 E(kin)=19.401 temperature=1.324 | | Etotal =19.435 grad(E)=0.122 E(BOND)=26.761 E(ANGL)=24.246 | | E(DIHE)=7.081 E(IMPR)=13.607 E(VDW )=27.854 E(ELEC)=30.107 | | E(HARM)=0.000 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=2.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8378.133 E(kin)=4048.022 temperature=276.192 | | Etotal =-12426.155 grad(E)=25.848 E(BOND)=1507.611 E(ANGL)=1177.570 | | E(DIHE)=2267.762 E(IMPR)=300.603 E(VDW )=747.756 E(ELEC)=-18464.373 | | E(HARM)=0.000 E(CDIH)=12.354 E(NCS )=0.000 E(NOE )=24.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.343 E(kin)=33.147 temperature=2.262 | | Etotal =132.932 grad(E)=0.270 E(BOND)=33.465 E(ANGL)=31.444 | | E(DIHE)=9.174 E(IMPR)=19.061 E(VDW )=33.884 E(ELEC)=89.809 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=4.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/ps] : 0.01000 0.00579 -0.01789 ang. mom. [amu A/ps] : 58475.08348 112606.03559 148712.66541 kin. ener. [Kcal/mol] : 0.13328 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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)=-8833.977 E(kin)=3638.019 temperature=248.218 | | Etotal =-12471.995 grad(E)=26.135 E(BOND)=1492.199 E(ANGL)=1202.875 | | E(DIHE)=2269.449 E(IMPR)=367.982 E(VDW )=803.040 E(ELEC)=-18647.197 | | E(HARM)=0.000 E(CDIH)=16.945 E(NCS )=0.000 E(NOE )=22.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9232.787 E(kin)=3692.908 temperature=251.963 | | Etotal =-12925.695 grad(E)=24.887 E(BOND)=1443.262 E(ANGL)=1112.713 | | E(DIHE)=2269.123 E(IMPR)=260.816 E(VDW )=890.039 E(ELEC)=-18939.822 | | E(HARM)=0.000 E(CDIH)=8.972 E(NCS )=0.000 E(NOE )=29.203 | | 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)=-9045.243 E(kin)=3713.510 temperature=253.369 | | Etotal =-12758.753 grad(E)=25.485 E(BOND)=1454.436 E(ANGL)=1104.987 | | E(DIHE)=2281.170 E(IMPR)=295.770 E(VDW )=824.923 E(ELEC)=-18758.293 | | E(HARM)=0.000 E(CDIH)=12.288 E(NCS )=0.000 E(NOE )=25.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.341 E(kin)=31.409 temperature=2.143 | | Etotal =118.918 grad(E)=0.272 E(BOND)=31.190 E(ANGL)=39.874 | | E(DIHE)=7.011 E(IMPR)=18.414 E(VDW )=35.298 E(ELEC)=98.231 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=1.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9250.947 E(kin)=3672.568 temperature=250.576 | | Etotal =-12923.515 grad(E)=25.249 E(BOND)=1490.890 E(ANGL)=1077.482 | | E(DIHE)=2254.127 E(IMPR)=272.885 E(VDW )=859.889 E(ELEC)=-18908.360 | | E(HARM)=0.000 E(CDIH)=7.588 E(NCS )=0.000 E(NOE )=21.984 | | 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)=-9249.019 E(kin)=3666.430 temperature=250.157 | | Etotal =-12915.449 grad(E)=25.130 E(BOND)=1432.450 E(ANGL)=1089.564 | | E(DIHE)=2258.204 E(IMPR)=281.434 E(VDW )=835.372 E(ELEC)=-18849.134 | | E(HARM)=0.000 E(CDIH)=11.001 E(NCS )=0.000 E(NOE )=25.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.491 E(kin)=31.101 temperature=2.122 | | Etotal =31.563 grad(E)=0.253 E(BOND)=25.234 E(ANGL)=20.143 | | E(DIHE)=7.145 E(IMPR)=13.401 E(VDW )=25.214 E(ELEC)=31.797 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=5.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9147.131 E(kin)=3689.970 temperature=251.763 | | Etotal =-12837.101 grad(E)=25.307 E(BOND)=1443.443 E(ANGL)=1097.275 | | E(DIHE)=2269.687 E(IMPR)=288.602 E(VDW )=830.148 E(ELEC)=-18803.714 | | E(HARM)=0.000 E(CDIH)=11.645 E(NCS )=0.000 E(NOE )=25.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.457 E(kin)=39.129 temperature=2.670 | | Etotal =117.078 grad(E)=0.317 E(BOND)=30.424 E(ANGL)=32.516 | | E(DIHE)=13.489 E(IMPR)=17.627 E(VDW )=31.115 E(ELEC)=85.984 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=3.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9368.183 E(kin)=3655.021 temperature=249.378 | | Etotal =-13023.205 grad(E)=25.021 E(BOND)=1463.025 E(ANGL)=1097.605 | | E(DIHE)=2269.372 E(IMPR)=250.003 E(VDW )=855.061 E(ELEC)=-18987.438 | | E(HARM)=0.000 E(CDIH)=8.237 E(NCS )=0.000 E(NOE )=20.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9302.484 E(kin)=3678.189 temperature=250.959 | | Etotal =-12980.673 grad(E)=25.055 E(BOND)=1434.603 E(ANGL)=1078.775 | | E(DIHE)=2261.940 E(IMPR)=266.752 E(VDW )=889.555 E(ELEC)=-18948.620 | | E(HARM)=0.000 E(CDIH)=10.748 E(NCS )=0.000 E(NOE )=25.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.080 E(kin)=25.753 temperature=1.757 | | Etotal =44.934 grad(E)=0.265 E(BOND)=23.733 E(ANGL)=23.709 | | E(DIHE)=5.922 E(IMPR)=12.224 E(VDW )=28.641 E(ELEC)=41.591 | | E(HARM)=0.000 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=3.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9198.915 E(kin)=3686.043 temperature=251.495 | | Etotal =-12884.958 grad(E)=25.223 E(BOND)=1440.497 E(ANGL)=1091.108 | | E(DIHE)=2267.104 E(IMPR)=281.319 E(VDW )=849.950 E(ELEC)=-18852.016 | | E(HARM)=0.000 E(CDIH)=11.346 E(NCS )=0.000 E(NOE )=25.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.514 E(kin)=35.674 temperature=2.434 | | Etotal =119.966 grad(E)=0.323 E(BOND)=28.674 E(ANGL)=31.117 | | E(DIHE)=12.097 E(IMPR)=19.054 E(VDW )=41.269 E(ELEC)=100.854 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=3.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9389.169 E(kin)=3668.434 temperature=250.294 | | Etotal =-13057.603 grad(E)=25.084 E(BOND)=1438.875 E(ANGL)=1129.459 | | E(DIHE)=2258.070 E(IMPR)=274.707 E(VDW )=873.749 E(ELEC)=-19063.418 | | E(HARM)=0.000 E(CDIH)=8.528 E(NCS )=0.000 E(NOE )=22.428 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9374.853 E(kin)=3667.476 temperature=250.228 | | Etotal =-13042.329 grad(E)=24.891 E(BOND)=1421.181 E(ANGL)=1094.890 | | E(DIHE)=2262.240 E(IMPR)=269.057 E(VDW )=854.548 E(ELEC)=-18981.469 | | E(HARM)=0.000 E(CDIH)=10.800 E(NCS )=0.000 E(NOE )=26.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.006 E(kin)=21.551 temperature=1.470 | | Etotal =23.816 grad(E)=0.239 E(BOND)=24.374 E(ANGL)=22.111 | | E(DIHE)=6.756 E(IMPR)=9.606 E(VDW )=24.501 E(ELEC)=38.594 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=5.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9242.900 E(kin)=3681.401 temperature=251.178 | | Etotal =-12924.301 grad(E)=25.140 E(BOND)=1435.668 E(ANGL)=1092.054 | | E(DIHE)=2265.888 E(IMPR)=278.253 E(VDW )=851.100 E(ELEC)=-18884.379 | | E(HARM)=0.000 E(CDIH)=11.209 E(NCS )=0.000 E(NOE )=25.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.541 E(kin)=33.693 temperature=2.299 | | Etotal =124.817 grad(E)=0.337 E(BOND)=28.899 E(ANGL)=29.174 | | E(DIHE)=11.207 E(IMPR)=17.987 E(VDW )=37.834 E(ELEC)=105.561 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=4.244 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/ps] : 0.00044 0.00290 -0.01544 ang. mom. [amu A/ps] : 66852.04772-119993.40811 90812.07546 kin. ener. [Kcal/mol] : 0.07260 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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)=-9667.936 E(kin)=3292.980 temperature=224.677 | | Etotal =-12960.916 grad(E)=25.814 E(BOND)=1416.680 E(ANGL)=1168.314 | | E(DIHE)=2258.070 E(IMPR)=354.734 E(VDW )=873.749 E(ELEC)=-19063.418 | | E(HARM)=0.000 E(CDIH)=8.528 E(NCS )=0.000 E(NOE )=22.428 | | 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 625423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10124.309 E(kin)=3350.044 temperature=228.570 | | Etotal =-13474.352 grad(E)=23.919 E(BOND)=1344.601 E(ANGL)=1017.154 | | E(DIHE)=2280.750 E(IMPR)=240.964 E(VDW )=938.268 E(ELEC)=-19335.231 | | E(HARM)=0.000 E(CDIH)=15.281 E(NCS )=0.000 E(NOE )=23.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9951.103 E(kin)=3353.764 temperature=228.824 | | Etotal =-13304.866 grad(E)=24.374 E(BOND)=1359.292 E(ANGL)=1039.850 | | E(DIHE)=2271.285 E(IMPR)=262.315 E(VDW )=896.852 E(ELEC)=-19174.435 | | E(HARM)=0.000 E(CDIH)=12.318 E(NCS )=0.000 E(NOE )=27.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.425 E(kin)=38.077 temperature=2.598 | | Etotal =108.779 grad(E)=0.422 E(BOND)=26.460 E(ANGL)=28.017 | | E(DIHE)=8.111 E(IMPR)=18.874 E(VDW )=23.827 E(ELEC)=95.955 | | E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=3.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10219.891 E(kin)=3305.471 temperature=225.529 | | Etotal =-13525.363 grad(E)=23.594 E(BOND)=1353.224 E(ANGL)=998.651 | | E(DIHE)=2262.971 E(IMPR)=264.019 E(VDW )=978.340 E(ELEC)=-19418.794 | | E(HARM)=0.000 E(CDIH)=6.533 E(NCS )=0.000 E(NOE )=29.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10193.080 E(kin)=3307.556 temperature=225.671 | | Etotal =-13500.636 grad(E)=23.965 E(BOND)=1343.374 E(ANGL)=995.153 | | E(DIHE)=2270.546 E(IMPR)=263.273 E(VDW )=965.575 E(ELEC)=-19372.768 | | E(HARM)=0.000 E(CDIH)=10.192 E(NCS )=0.000 E(NOE )=24.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.307 E(kin)=19.073 temperature=1.301 | | Etotal =24.281 grad(E)=0.226 E(BOND)=19.327 E(ANGL)=16.536 | | E(DIHE)=6.414 E(IMPR)=9.755 E(VDW )=22.435 E(ELEC)=36.952 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=2.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10072.091 E(kin)=3330.660 temperature=227.248 | | Etotal =-13402.751 grad(E)=24.170 E(BOND)=1351.333 E(ANGL)=1017.501 | | E(DIHE)=2270.915 E(IMPR)=262.794 E(VDW )=931.213 E(ELEC)=-19273.602 | | E(HARM)=0.000 E(CDIH)=11.255 E(NCS )=0.000 E(NOE )=25.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.332 E(kin)=37.955 temperature=2.590 | | Etotal =125.669 grad(E)=0.396 E(BOND)=24.498 E(ANGL)=32.073 | | E(DIHE)=7.321 E(IMPR)=15.031 E(VDW )=41.427 E(ELEC)=122.965 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=3.501 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10253.954 E(kin)=3270.707 temperature=223.157 | | Etotal =-13524.661 grad(E)=23.996 E(BOND)=1352.582 E(ANGL)=1012.672 | | E(DIHE)=2270.597 E(IMPR)=260.994 E(VDW )=962.802 E(ELEC)=-19433.302 | | E(HARM)=0.000 E(CDIH)=12.749 E(NCS )=0.000 E(NOE )=36.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10248.682 E(kin)=3301.788 temperature=225.278 | | Etotal =-13550.470 grad(E)=23.867 E(BOND)=1330.187 E(ANGL)=1007.795 | | E(DIHE)=2262.892 E(IMPR)=258.153 E(VDW )=937.442 E(ELEC)=-19383.725 | | E(HARM)=0.000 E(CDIH)=10.515 E(NCS )=0.000 E(NOE )=26.270 | | 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)=20.238 E(kin)=19.500 temperature=1.330 | | Etotal =24.985 grad(E)=0.220 E(BOND)=21.463 E(ANGL)=22.269 | | E(DIHE)=6.558 E(IMPR)=9.737 E(VDW )=19.241 E(ELEC)=23.986 | | E(HARM)=0.000 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=5.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10130.955 E(kin)=3321.036 temperature=226.591 | | Etotal =-13451.991 grad(E)=24.069 E(BOND)=1344.284 E(ANGL)=1014.266 | | E(DIHE)=2268.241 E(IMPR)=261.247 E(VDW )=933.290 E(ELEC)=-19310.309 | | E(HARM)=0.000 E(CDIH)=11.008 E(NCS )=0.000 E(NOE )=25.983 | | 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 150 steps ----------------------- | E(kin)+E(total)=150.121 E(kin)=35.671 temperature=2.434 | | Etotal =124.842 grad(E)=0.375 E(BOND)=25.555 E(ANGL)=29.530 | | E(DIHE)=8.023 E(IMPR)=13.675 E(VDW )=35.724 E(ELEC)=113.873 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=4.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10320.167 E(kin)=3260.813 temperature=222.482 | | Etotal =-13580.980 grad(E)=24.063 E(BOND)=1336.683 E(ANGL)=1036.211 | | E(DIHE)=2258.342 E(IMPR)=244.722 E(VDW )=910.732 E(ELEC)=-19402.307 | | E(HARM)=0.000 E(CDIH)=12.839 E(NCS )=0.000 E(NOE )=21.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10292.538 E(kin)=3306.281 temperature=225.584 | | Etotal =-13598.819 grad(E)=23.760 E(BOND)=1328.865 E(ANGL)=1000.651 | | E(DIHE)=2272.996 E(IMPR)=253.019 E(VDW )=908.796 E(ELEC)=-19405.145 | | E(HARM)=0.000 E(CDIH)=12.213 E(NCS )=0.000 E(NOE )=29.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.833 E(kin)=21.185 temperature=1.445 | | Etotal =32.342 grad(E)=0.221 E(BOND)=21.520 E(ANGL)=16.336 | | E(DIHE)=5.709 E(IMPR)=8.160 E(VDW )=22.329 E(ELEC)=14.895 | | E(HARM)=0.000 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=3.290 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10171.351 E(kin)=3317.347 temperature=226.339 | | Etotal =-13488.698 grad(E)=23.991 E(BOND)=1340.429 E(ANGL)=1010.862 | | E(DIHE)=2269.430 E(IMPR)=259.190 E(VDW )=927.166 E(ELEC)=-19334.018 | | E(HARM)=0.000 E(CDIH)=11.309 E(NCS )=0.000 E(NOE )=26.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.343 E(kin)=33.276 temperature=2.270 | | Etotal =126.463 grad(E)=0.368 E(BOND)=25.498 E(ANGL)=27.486 | | E(DIHE)=7.789 E(IMPR)=13.023 E(VDW )=34.558 E(ELEC)=107.084 | | E(HARM)=0.000 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=4.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/ps] : -0.01158 0.01929 0.02084 ang. mom. [amu A/ps] : 54784.82660 -52094.23751 109113.62274 kin. ener. [Kcal/mol] : 0.27634 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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)=-10636.547 E(kin)=2908.213 temperature=198.424 | | Etotal =-13544.760 grad(E)=24.233 E(BOND)=1314.423 E(ANGL)=1076.543 | | E(DIHE)=2258.342 E(IMPR)=262.870 E(VDW )=910.732 E(ELEC)=-19402.307 | | E(HARM)=0.000 E(CDIH)=12.839 E(NCS )=0.000 E(NOE )=21.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11075.409 E(kin)=2938.399 temperature=200.484 | | Etotal =-14013.808 grad(E)=22.890 E(BOND)=1263.016 E(ANGL)=908.947 | | E(DIHE)=2260.634 E(IMPR)=235.380 E(VDW )=1004.105 E(ELEC)=-19727.484 | | E(HARM)=0.000 E(CDIH)=11.004 E(NCS )=0.000 E(NOE )=30.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10905.141 E(kin)=2985.056 temperature=203.667 | | Etotal =-13890.198 grad(E)=23.185 E(BOND)=1280.203 E(ANGL)=945.127 | | E(DIHE)=2271.171 E(IMPR)=240.440 E(VDW )=922.365 E(ELEC)=-19587.323 | | E(HARM)=0.000 E(CDIH)=11.822 E(NCS )=0.000 E(NOE )=25.999 | | 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)=139.585 E(kin)=33.103 temperature=2.259 | | Etotal =119.831 grad(E)=0.370 E(BOND)=21.835 E(ANGL)=38.146 | | E(DIHE)=5.872 E(IMPR)=5.591 E(VDW )=33.827 E(ELEC)=95.456 | | E(HARM)=0.000 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=3.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11126.612 E(kin)=2975.799 temperature=203.036 | | Etotal =-14102.411 grad(E)=22.639 E(BOND)=1260.863 E(ANGL)=887.150 | | E(DIHE)=2265.105 E(IMPR)=228.693 E(VDW )=1004.932 E(ELEC)=-19776.972 | | E(HARM)=0.000 E(CDIH)=5.667 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11105.522 E(kin)=2938.410 temperature=200.485 | | Etotal =-14043.932 grad(E)=22.812 E(BOND)=1264.204 E(ANGL)=925.986 | | E(DIHE)=2259.365 E(IMPR)=230.492 E(VDW )=1034.534 E(ELEC)=-19794.564 | | E(HARM)=0.000 E(CDIH)=9.968 E(NCS )=0.000 E(NOE )=26.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.932 E(kin)=20.565 temperature=1.403 | | Etotal =24.213 grad(E)=0.187 E(BOND)=17.632 E(ANGL)=17.984 | | E(DIHE)=3.798 E(IMPR)=8.515 E(VDW )=27.813 E(ELEC)=30.930 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=4.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11005.331 E(kin)=2961.733 temperature=202.076 | | Etotal =-13967.065 grad(E)=22.998 E(BOND)=1272.204 E(ANGL)=935.556 | | E(DIHE)=2265.268 E(IMPR)=235.466 E(VDW )=978.450 E(ELEC)=-19690.944 | | E(HARM)=0.000 E(CDIH)=10.895 E(NCS )=0.000 E(NOE )=26.041 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.037 E(kin)=36.102 temperature=2.463 | | Etotal =115.678 grad(E)=0.347 E(BOND)=21.397 E(ANGL)=31.318 | | E(DIHE)=7.700 E(IMPR)=8.754 E(VDW )=64.066 E(ELEC)=125.584 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=4.094 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11178.182 E(kin)=2946.745 temperature=201.053 | | Etotal =-14124.927 grad(E)=22.592 E(BOND)=1239.612 E(ANGL)=898.175 | | E(DIHE)=2286.444 E(IMPR)=221.035 E(VDW )=987.221 E(ELEC)=-19788.607 | | E(HARM)=0.000 E(CDIH)=11.038 E(NCS )=0.000 E(NOE )=20.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11172.584 E(kin)=2937.133 temperature=200.398 | | Etotal =-14109.717 grad(E)=22.692 E(BOND)=1250.526 E(ANGL)=886.893 | | E(DIHE)=2270.616 E(IMPR)=228.976 E(VDW )=1002.979 E(ELEC)=-19781.963 | | E(HARM)=0.000 E(CDIH)=10.158 E(NCS )=0.000 E(NOE )=22.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.287 E(kin)=17.958 temperature=1.225 | | Etotal =17.184 grad(E)=0.173 E(BOND)=14.700 E(ANGL)=15.731 | | E(DIHE)=7.849 E(IMPR)=10.147 E(VDW )=10.731 E(ELEC)=12.446 | | E(HARM)=0.000 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=2.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11061.082 E(kin)=2953.533 temperature=201.517 | | Etotal =-14014.615 grad(E)=22.896 E(BOND)=1264.978 E(ANGL)=919.335 | | E(DIHE)=2267.051 E(IMPR)=233.303 E(VDW )=986.626 E(ELEC)=-19721.283 | | E(HARM)=0.000 E(CDIH)=10.649 E(NCS )=0.000 E(NOE )=24.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.805 E(kin)=33.330 temperature=2.274 | | Etotal =116.368 grad(E)=0.333 E(BOND)=21.947 E(ANGL)=35.534 | | E(DIHE)=8.150 E(IMPR)=9.735 E(VDW )=53.929 E(ELEC)=111.386 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=4.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11182.940 E(kin)=2955.898 temperature=201.678 | | Etotal =-14138.838 grad(E)=22.803 E(BOND)=1266.228 E(ANGL)=900.328 | | E(DIHE)=2270.325 E(IMPR)=243.552 E(VDW )=1134.513 E(ELEC)=-19985.112 | | E(HARM)=0.000 E(CDIH)=6.375 E(NCS )=0.000 E(NOE )=24.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11174.376 E(kin)=2932.351 temperature=200.071 | | Etotal =-14106.726 grad(E)=22.721 E(BOND)=1256.079 E(ANGL)=903.765 | | E(DIHE)=2271.489 E(IMPR)=240.402 E(VDW )=1047.390 E(ELEC)=-19857.066 | | E(HARM)=0.000 E(CDIH)=9.009 E(NCS )=0.000 E(NOE )=22.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.001 E(kin)=15.888 temperature=1.084 | | Etotal =16.255 grad(E)=0.157 E(BOND)=18.864 E(ANGL)=13.198 | | E(DIHE)=5.896 E(IMPR)=10.513 E(VDW )=53.616 E(ELEC)=67.866 | | E(HARM)=0.000 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=1.507 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11089.406 E(kin)=2948.237 temperature=201.155 | | Etotal =-14037.643 grad(E)=22.852 E(BOND)=1262.753 E(ANGL)=915.443 | | E(DIHE)=2268.160 E(IMPR)=235.077 E(VDW )=1001.817 E(ELEC)=-19755.229 | | E(HARM)=0.000 E(CDIH)=10.239 E(NCS )=0.000 E(NOE )=24.096 | | 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 200 steps ----------------------- | E(kin)+E(total)=130.659 E(kin)=31.311 temperature=2.136 | | Etotal =108.688 grad(E)=0.309 E(BOND)=21.565 E(ANGL)=32.187 | | E(DIHE)=7.887 E(IMPR)=10.400 E(VDW )=59.935 E(ELEC)=117.956 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=3.779 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/ps] : -0.00044 -0.00926 0.03109 ang. mom. [amu A/ps] : -28285.83085 -21264.29362 -6916.75255 kin. ener. [Kcal/mol] : 0.30933 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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)=-11614.885 E(kin)=2501.103 temperature=170.648 | | Etotal =-14115.988 grad(E)=22.880 E(BOND)=1247.075 E(ANGL)=934.430 | | E(DIHE)=2270.325 E(IMPR)=251.453 E(VDW )=1134.513 E(ELEC)=-19985.112 | | E(HARM)=0.000 E(CDIH)=6.375 E(NCS )=0.000 E(NOE )=24.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11925.174 E(kin)=2571.578 temperature=175.456 | | Etotal =-14496.752 grad(E)=21.436 E(BOND)=1173.615 E(ANGL)=817.314 | | E(DIHE)=2284.316 E(IMPR)=212.007 E(VDW )=996.379 E(ELEC)=-20018.429 | | E(HARM)=0.000 E(CDIH)=14.068 E(NCS )=0.000 E(NOE )=23.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11792.782 E(kin)=2603.479 temperature=177.633 | | Etotal =-14396.261 grad(E)=21.772 E(BOND)=1205.949 E(ANGL)=835.486 | | E(DIHE)=2272.562 E(IMPR)=216.971 E(VDW )=1027.474 E(ELEC)=-19987.192 | | E(HARM)=0.000 E(CDIH)=9.714 E(NCS )=0.000 E(NOE )=22.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.957 E(kin)=29.791 temperature=2.033 | | Etotal =94.205 grad(E)=0.375 E(BOND)=22.350 E(ANGL)=26.806 | | E(DIHE)=4.139 E(IMPR)=7.859 E(VDW )=48.807 E(ELEC)=14.077 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=3.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11982.948 E(kin)=2590.033 temperature=176.715 | | Etotal =-14572.982 grad(E)=21.129 E(BOND)=1194.580 E(ANGL)=784.300 | | E(DIHE)=2261.398 E(IMPR)=211.349 E(VDW )=1140.755 E(ELEC)=-20192.690 | | E(HARM)=0.000 E(CDIH)=7.961 E(NCS )=0.000 E(NOE )=19.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11950.007 E(kin)=2572.418 temperature=175.513 | | Etotal =-14522.425 grad(E)=21.429 E(BOND)=1188.628 E(ANGL)=800.699 | | E(DIHE)=2270.639 E(IMPR)=206.306 E(VDW )=1098.109 E(ELEC)=-20118.839 | | E(HARM)=0.000 E(CDIH)=11.767 E(NCS )=0.000 E(NOE )=20.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.449 E(kin)=18.216 temperature=1.243 | | Etotal =27.227 grad(E)=0.165 E(BOND)=15.572 E(ANGL)=13.602 | | E(DIHE)=6.130 E(IMPR)=7.144 E(VDW )=40.903 E(ELEC)=55.783 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=1.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11871.395 E(kin)=2587.948 temperature=176.573 | | Etotal =-14459.343 grad(E)=21.601 E(BOND)=1197.288 E(ANGL)=818.092 | | E(DIHE)=2271.601 E(IMPR)=211.638 E(VDW )=1062.791 E(ELEC)=-20053.016 | | E(HARM)=0.000 E(CDIH)=10.740 E(NCS )=0.000 E(NOE )=21.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.549 E(kin)=29.170 temperature=1.990 | | Etotal =93.741 grad(E)=0.337 E(BOND)=21.119 E(ANGL)=27.465 | | E(DIHE)=5.318 E(IMPR)=9.211 E(VDW )=57.227 E(ELEC)=77.380 | | E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=3.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11992.956 E(kin)=2600.750 temperature=177.447 | | Etotal =-14593.706 grad(E)=21.019 E(BOND)=1178.743 E(ANGL)=785.129 | | E(DIHE)=2260.336 E(IMPR)=206.597 E(VDW )=1115.892 E(ELEC)=-20167.555 | | E(HARM)=0.000 E(CDIH)=7.611 E(NCS )=0.000 E(NOE )=19.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11984.678 E(kin)=2566.031 temperature=175.078 | | Etotal =-14550.709 grad(E)=21.360 E(BOND)=1188.314 E(ANGL)=812.786 | | E(DIHE)=2257.909 E(IMPR)=212.655 E(VDW )=1123.221 E(ELEC)=-20177.390 | | E(HARM)=0.000 E(CDIH)=10.080 E(NCS )=0.000 E(NOE )=21.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.991 E(kin)=19.723 temperature=1.346 | | Etotal =22.320 grad(E)=0.192 E(BOND)=15.182 E(ANGL)=14.890 | | E(DIHE)=3.027 E(IMPR)=9.225 E(VDW )=14.221 E(ELEC)=14.376 | | E(HARM)=0.000 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=1.351 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11909.156 E(kin)=2580.643 temperature=176.075 | | Etotal =-14489.798 grad(E)=21.520 E(BOND)=1194.297 E(ANGL)=816.323 | | E(DIHE)=2267.037 E(IMPR)=211.977 E(VDW )=1082.935 E(ELEC)=-20094.474 | | E(HARM)=0.000 E(CDIH)=10.520 E(NCS )=0.000 E(NOE )=21.586 | | 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 150 steps ----------------------- | E(kin)+E(total)=103.009 E(kin)=28.349 temperature=1.934 | | Etotal =88.765 grad(E)=0.317 E(BOND)=19.801 E(ANGL)=24.146 | | E(DIHE)=7.973 E(IMPR)=9.228 E(VDW )=55.337 E(ELEC)=86.592 | | E(HARM)=0.000 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=2.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11985.095 E(kin)=2542.391 temperature=173.465 | | Etotal =-14527.486 grad(E)=21.589 E(BOND)=1197.441 E(ANGL)=834.911 | | E(DIHE)=2274.491 E(IMPR)=219.443 E(VDW )=1084.257 E(ELEC)=-20167.179 | | E(HARM)=0.000 E(CDIH)=9.731 E(NCS )=0.000 E(NOE )=19.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11989.120 E(kin)=2563.564 temperature=174.909 | | Etotal =-14552.685 grad(E)=21.360 E(BOND)=1188.923 E(ANGL)=819.677 | | E(DIHE)=2269.049 E(IMPR)=214.605 E(VDW )=1052.367 E(ELEC)=-20128.186 | | E(HARM)=0.000 E(CDIH)=7.938 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.967 E(kin)=14.136 temperature=0.965 | | Etotal =14.077 grad(E)=0.144 E(BOND)=14.717 E(ANGL)=18.772 | | E(DIHE)=5.245 E(IMPR)=7.392 E(VDW )=24.596 E(ELEC)=21.804 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=2.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11929.147 E(kin)=2576.373 temperature=175.783 | | Etotal =-14505.520 grad(E)=21.480 E(BOND)=1192.953 E(ANGL)=817.162 | | E(DIHE)=2267.540 E(IMPR)=212.634 E(VDW )=1075.293 E(ELEC)=-20102.902 | | E(HARM)=0.000 E(CDIH)=9.875 E(NCS )=0.000 E(NOE )=21.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.725 E(kin)=26.597 temperature=1.815 | | Etotal =81.857 grad(E)=0.293 E(BOND)=18.805 E(ANGL)=22.967 | | E(DIHE)=7.437 E(IMPR)=8.878 E(VDW )=51.216 E(ELEC)=77.173 | | E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=2.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/ps] : 0.00519 0.01295 0.00006 ang. mom. [amu A/ps] : 157664.18519 46323.24578-148076.59719 kin. ener. [Kcal/mol] : 0.05720 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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)=-12229.356 E(kin)=2265.496 temperature=154.572 | | Etotal =-14494.852 grad(E)=21.747 E(BOND)=1188.192 E(ANGL)=868.207 | | E(DIHE)=2274.491 E(IMPR)=228.031 E(VDW )=1084.257 E(ELEC)=-20167.179 | | E(HARM)=0.000 E(CDIH)=9.731 E(NCS )=0.000 E(NOE )=19.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12708.806 E(kin)=2242.113 temperature=152.977 | | Etotal =-14950.919 grad(E)=19.375 E(BOND)=1076.897 E(ANGL)=723.829 | | E(DIHE)=2253.574 E(IMPR)=192.559 E(VDW )=1051.438 E(ELEC)=-20282.777 | | E(HARM)=0.000 E(CDIH)=6.842 E(NCS )=0.000 E(NOE )=26.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12538.900 E(kin)=2255.259 temperature=153.874 | | Etotal =-14794.160 grad(E)=20.205 E(BOND)=1113.481 E(ANGL)=754.594 | | E(DIHE)=2269.021 E(IMPR)=204.093 E(VDW )=1047.379 E(ELEC)=-20214.138 | | E(HARM)=0.000 E(CDIH)=8.064 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.117 E(kin)=35.743 temperature=2.439 | | Etotal =104.121 grad(E)=0.387 E(BOND)=20.669 E(ANGL)=31.008 | | E(DIHE)=6.602 E(IMPR)=6.246 E(VDW )=13.452 E(ELEC)=53.411 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=1.983 | | 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 637851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12844.515 E(kin)=2215.656 temperature=151.172 | | Etotal =-15060.171 grad(E)=19.339 E(BOND)=1079.974 E(ANGL)=687.265 | | E(DIHE)=2262.641 E(IMPR)=192.752 E(VDW )=1180.082 E(ELEC)=-20491.213 | | E(HARM)=0.000 E(CDIH)=9.003 E(NCS )=0.000 E(NOE )=19.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12768.411 E(kin)=2214.799 temperature=151.113 | | Etotal =-14983.210 grad(E)=19.745 E(BOND)=1092.996 E(ANGL)=721.380 | | E(DIHE)=2258.766 E(IMPR)=192.254 E(VDW )=1117.372 E(ELEC)=-20400.236 | | E(HARM)=0.000 E(CDIH)=10.283 E(NCS )=0.000 E(NOE )=23.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.487 E(kin)=19.765 temperature=1.349 | | Etotal =45.626 grad(E)=0.246 E(BOND)=13.126 E(ANGL)=14.129 | | E(DIHE)=3.666 E(IMPR)=7.107 E(VDW )=29.578 E(ELEC)=62.641 | | E(HARM)=0.000 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=1.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12653.656 E(kin)=2235.029 temperature=152.494 | | Etotal =-14888.685 grad(E)=19.975 E(BOND)=1103.238 E(ANGL)=737.987 | | E(DIHE)=2263.894 E(IMPR)=198.174 E(VDW )=1082.375 E(ELEC)=-20307.187 | | E(HARM)=0.000 E(CDIH)=9.174 E(NCS )=0.000 E(NOE )=23.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.455 E(kin)=35.261 temperature=2.406 | | Etotal =124.082 grad(E)=0.398 E(BOND)=20.116 E(ANGL)=29.263 | | E(DIHE)=7.403 E(IMPR)=8.933 E(VDW )=41.865 E(ELEC)=109.756 | | E(HARM)=0.000 E(CDIH)=2.196 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 | ------------------------------------------------------------------------------- NBONDS: found 639175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12861.434 E(kin)=2216.475 temperature=151.228 | | Etotal =-15077.909 grad(E)=19.541 E(BOND)=1077.098 E(ANGL)=721.092 | | E(DIHE)=2266.298 E(IMPR)=199.874 E(VDW )=1146.476 E(ELEC)=-20518.922 | | E(HARM)=0.000 E(CDIH)=9.581 E(NCS )=0.000 E(NOE )=20.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12856.392 E(kin)=2201.041 temperature=150.175 | | Etotal =-15057.432 grad(E)=19.538 E(BOND)=1082.892 E(ANGL)=708.521 | | E(DIHE)=2263.585 E(IMPR)=191.491 E(VDW )=1167.862 E(ELEC)=-20501.955 | | E(HARM)=0.000 E(CDIH)=9.926 E(NCS )=0.000 E(NOE )=20.244 | | 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)=8.382 E(kin)=16.068 temperature=1.096 | | Etotal =17.508 grad(E)=0.204 E(BOND)=13.345 E(ANGL)=13.410 | | E(DIHE)=4.148 E(IMPR)=5.935 E(VDW )=11.857 E(ELEC)=12.671 | | E(HARM)=0.000 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=2.493 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12721.234 E(kin)=2223.700 temperature=151.721 | | Etotal =-14944.934 grad(E)=19.829 E(BOND)=1096.456 E(ANGL)=728.165 | | E(DIHE)=2263.791 E(IMPR)=195.946 E(VDW )=1110.871 E(ELEC)=-20372.110 | | E(HARM)=0.000 E(CDIH)=9.425 E(NCS )=0.000 E(NOE )=22.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.719 E(kin)=34.230 temperature=2.335 | | Etotal =129.207 grad(E)=0.402 E(BOND)=20.521 E(ANGL)=28.702 | | E(DIHE)=6.503 E(IMPR)=8.652 E(VDW )=53.285 E(ELEC)=128.508 | | E(HARM)=0.000 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=2.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12875.811 E(kin)=2180.874 temperature=148.799 | | Etotal =-15056.685 grad(E)=19.828 E(BOND)=1104.657 E(ANGL)=732.041 | | E(DIHE)=2264.280 E(IMPR)=205.675 E(VDW )=1187.703 E(ELEC)=-20586.247 | | E(HARM)=0.000 E(CDIH)=10.297 E(NCS )=0.000 E(NOE )=24.910 | | 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)=-12875.802 E(kin)=2199.756 temperature=150.087 | | Etotal =-15075.557 grad(E)=19.532 E(BOND)=1082.183 E(ANGL)=713.773 | | E(DIHE)=2265.451 E(IMPR)=193.421 E(VDW )=1158.765 E(ELEC)=-20520.630 | | E(HARM)=0.000 E(CDIH)=9.947 E(NCS )=0.000 E(NOE )=21.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.786 E(kin)=12.724 temperature=0.868 | | Etotal =12.831 grad(E)=0.148 E(BOND)=12.078 E(ANGL)=10.360 | | E(DIHE)=2.898 E(IMPR)=5.780 E(VDW )=17.146 E(ELEC)=24.838 | | E(HARM)=0.000 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=3.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12759.876 E(kin)=2217.714 temperature=151.312 | | Etotal =-14977.590 grad(E)=19.755 E(BOND)=1092.888 E(ANGL)=724.567 | | E(DIHE)=2264.206 E(IMPR)=195.315 E(VDW )=1122.845 E(ELEC)=-20409.240 | | E(HARM)=0.000 E(CDIH)=9.555 E(NCS )=0.000 E(NOE )=22.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.590 E(kin)=32.043 temperature=2.186 | | Etotal =125.544 grad(E)=0.379 E(BOND)=19.761 E(ANGL)=26.144 | | E(DIHE)=5.860 E(IMPR)=8.105 E(VDW )=51.313 E(ELEC)=129.136 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=3.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/ps] : 0.00753 -0.00596 0.00632 ang. mom. [amu A/ps] : 6506.28021 -28917.05357 105967.21171 kin. ener. [Kcal/mol] : 0.03880 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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)=-13166.222 E(kin)=1856.879 temperature=126.693 | | Etotal =-15023.100 grad(E)=20.013 E(BOND)=1104.657 E(ANGL)=761.081 | | E(DIHE)=2264.280 E(IMPR)=210.219 E(VDW )=1187.703 E(ELEC)=-20586.247 | | E(HARM)=0.000 E(CDIH)=10.297 E(NCS )=0.000 E(NOE )=24.910 | | 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 643088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13586.914 E(kin)=1836.404 temperature=125.296 | | Etotal =-15423.318 grad(E)=18.162 E(BOND)=1002.629 E(ANGL)=640.802 | | E(DIHE)=2276.296 E(IMPR)=185.483 E(VDW )=1147.501 E(ELEC)=-20707.466 | | E(HARM)=0.000 E(CDIH)=9.500 E(NCS )=0.000 E(NOE )=21.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13436.991 E(kin)=1882.391 temperature=128.434 | | Etotal =-15319.382 grad(E)=18.534 E(BOND)=1021.814 E(ANGL)=661.490 | | E(DIHE)=2270.951 E(IMPR)=185.476 E(VDW )=1153.441 E(ELEC)=-20643.526 | | E(HARM)=0.000 E(CDIH)=11.140 E(NCS )=0.000 E(NOE )=19.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.168 E(kin)=31.584 temperature=2.155 | | Etotal =102.568 grad(E)=0.406 E(BOND)=20.746 E(ANGL)=28.606 | | E(DIHE)=4.298 E(IMPR)=9.630 E(VDW )=16.923 E(ELEC)=56.443 | | E(HARM)=0.000 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=2.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13682.033 E(kin)=1859.478 temperature=126.870 | | Etotal =-15541.511 grad(E)=17.851 E(BOND)=995.735 E(ANGL)=620.435 | | E(DIHE)=2272.100 E(IMPR)=171.233 E(VDW )=1202.588 E(ELEC)=-20836.472 | | E(HARM)=0.000 E(CDIH)=13.119 E(NCS )=0.000 E(NOE )=19.751 | | 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)=-13637.420 E(kin)=1844.184 temperature=125.827 | | Etotal =-15481.604 grad(E)=18.031 E(BOND)=1001.878 E(ANGL)=637.224 | | E(DIHE)=2275.707 E(IMPR)=179.001 E(VDW )=1203.730 E(ELEC)=-20811.282 | | E(HARM)=0.000 E(CDIH)=10.670 E(NCS )=0.000 E(NOE )=21.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.961 E(kin)=11.987 temperature=0.818 | | Etotal =30.203 grad(E)=0.239 E(BOND)=16.243 E(ANGL)=14.857 | | E(DIHE)=5.012 E(IMPR)=7.402 E(VDW )=38.807 E(ELEC)=67.021 | | E(HARM)=0.000 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=1.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13537.206 E(kin)=1863.287 temperature=127.130 | | Etotal =-15400.493 grad(E)=18.282 E(BOND)=1011.846 E(ANGL)=649.357 | | E(DIHE)=2273.329 E(IMPR)=182.238 E(VDW )=1178.586 E(ELEC)=-20727.404 | | E(HARM)=0.000 E(CDIH)=10.905 E(NCS )=0.000 E(NOE )=20.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.621 E(kin)=30.587 temperature=2.087 | | Etotal =110.884 grad(E)=0.418 E(BOND)=21.130 E(ANGL)=25.821 | | E(DIHE)=5.240 E(IMPR)=9.179 E(VDW )=39.095 E(ELEC)=104.280 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=2.194 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13698.780 E(kin)=1851.075 temperature=126.297 | | Etotal =-15549.855 grad(E)=17.622 E(BOND)=985.640 E(ANGL)=619.355 | | E(DIHE)=2264.649 E(IMPR)=181.486 E(VDW )=1151.525 E(ELEC)=-20783.446 | | E(HARM)=0.000 E(CDIH)=7.923 E(NCS )=0.000 E(NOE )=23.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13702.547 E(kin)=1833.591 temperature=125.104 | | Etotal =-15536.138 grad(E)=17.879 E(BOND)=994.725 E(ANGL)=639.841 | | E(DIHE)=2263.591 E(IMPR)=176.183 E(VDW )=1200.506 E(ELEC)=-20846.160 | | E(HARM)=0.000 E(CDIH)=9.953 E(NCS )=0.000 E(NOE )=25.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.904 E(kin)=13.785 temperature=0.941 | | Etotal =14.450 grad(E)=0.229 E(BOND)=13.868 E(ANGL)=11.960 | | E(DIHE)=3.225 E(IMPR)=7.909 E(VDW )=17.826 E(ELEC)=25.796 | | E(HARM)=0.000 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=2.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13592.320 E(kin)=1853.389 temperature=126.455 | | Etotal =-15445.708 grad(E)=18.148 E(BOND)=1006.139 E(ANGL)=646.185 | | E(DIHE)=2270.083 E(IMPR)=180.220 E(VDW )=1185.893 E(ELEC)=-20766.989 | | E(HARM)=0.000 E(CDIH)=10.587 E(NCS )=0.000 E(NOE )=22.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.473 E(kin)=29.715 temperature=2.027 | | Etotal =111.154 grad(E)=0.412 E(BOND)=20.662 E(ANGL)=22.634 | | E(DIHE)=6.545 E(IMPR)=9.228 E(VDW )=35.095 E(ELEC)=102.982 | | E(HARM)=0.000 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=3.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13695.126 E(kin)=1837.566 temperature=125.375 | | Etotal =-15532.692 grad(E)=18.071 E(BOND)=1000.062 E(ANGL)=663.110 | | E(DIHE)=2265.210 E(IMPR)=170.118 E(VDW )=1216.777 E(ELEC)=-20882.368 | | E(HARM)=0.000 E(CDIH)=12.618 E(NCS )=0.000 E(NOE )=21.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13692.365 E(kin)=1832.025 temperature=124.997 | | Etotal =-15524.390 grad(E)=17.896 E(BOND)=991.935 E(ANGL)=641.136 | | E(DIHE)=2273.177 E(IMPR)=179.062 E(VDW )=1159.999 E(ELEC)=-20801.293 | | E(HARM)=0.000 E(CDIH)=8.751 E(NCS )=0.000 E(NOE )=22.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.322 E(kin)=12.370 temperature=0.844 | | Etotal =13.902 grad(E)=0.168 E(BOND)=14.637 E(ANGL)=15.171 | | E(DIHE)=3.167 E(IMPR)=4.889 E(VDW )=23.853 E(ELEC)=42.291 | | E(HARM)=0.000 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=1.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13617.331 E(kin)=1848.048 temperature=126.090 | | Etotal =-15465.379 grad(E)=18.085 E(BOND)=1002.588 E(ANGL)=644.923 | | E(DIHE)=2270.857 E(IMPR)=179.930 E(VDW )=1179.419 E(ELEC)=-20775.565 | | E(HARM)=0.000 E(CDIH)=10.128 E(NCS )=0.000 E(NOE )=22.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.119 E(kin)=28.037 temperature=1.913 | | Etotal =102.350 grad(E)=0.383 E(BOND)=20.287 E(ANGL)=21.131 | | E(DIHE)=6.036 E(IMPR)=8.372 E(VDW )=34.521 E(ELEC)=92.854 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=2.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/ps] : -0.01036 -0.00756 -0.00809 ang. mom. [amu A/ps] : -27623.70915 24319.78699-139845.75920 kin. ener. [Kcal/mol] : 0.06752 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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)=-14055.480 E(kin)=1452.125 temperature=99.077 | | Etotal =-15507.605 grad(E)=18.196 E(BOND)=1000.062 E(ANGL)=688.197 | | E(DIHE)=2265.210 E(IMPR)=170.118 E(VDW )=1216.777 E(ELEC)=-20882.368 | | E(HARM)=0.000 E(CDIH)=12.618 E(NCS )=0.000 E(NOE )=21.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14433.463 E(kin)=1493.605 temperature=101.907 | | Etotal =-15927.068 grad(E)=16.263 E(BOND)=913.887 E(ANGL)=564.594 | | E(DIHE)=2261.399 E(IMPR)=160.333 E(VDW )=1224.148 E(ELEC)=-21080.621 | | E(HARM)=0.000 E(CDIH)=9.393 E(NCS )=0.000 E(NOE )=19.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14281.022 E(kin)=1512.040 temperature=103.165 | | Etotal =-15793.062 grad(E)=16.755 E(BOND)=932.061 E(ANGL)=595.617 | | E(DIHE)=2266.212 E(IMPR)=168.247 E(VDW )=1188.570 E(ELEC)=-20974.557 | | E(HARM)=0.000 E(CDIH)=8.588 E(NCS )=0.000 E(NOE )=22.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.943 E(kin)=22.324 temperature=1.523 | | Etotal =99.235 grad(E)=0.387 E(BOND)=15.740 E(ANGL)=26.596 | | E(DIHE)=2.539 E(IMPR)=8.480 E(VDW )=22.877 E(ELEC)=66.866 | | E(HARM)=0.000 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=1.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14513.432 E(kin)=1489.132 temperature=101.602 | | Etotal =-16002.564 grad(E)=15.731 E(BOND)=908.232 E(ANGL)=549.782 | | E(DIHE)=2268.256 E(IMPR)=138.419 E(VDW )=1267.074 E(ELEC)=-21168.228 | | E(HARM)=0.000 E(CDIH)=11.338 E(NCS )=0.000 E(NOE )=22.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14480.608 E(kin)=1475.015 temperature=100.639 | | Etotal =-15955.623 grad(E)=16.218 E(BOND)=911.757 E(ANGL)=565.201 | | E(DIHE)=2264.204 E(IMPR)=156.998 E(VDW )=1257.452 E(ELEC)=-21143.965 | | E(HARM)=0.000 E(CDIH)=10.012 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.825 E(kin)=14.568 temperature=0.994 | | Etotal =23.099 grad(E)=0.304 E(BOND)=13.048 E(ANGL)=13.019 | | E(DIHE)=2.675 E(IMPR)=7.828 E(VDW )=10.939 E(ELEC)=28.901 | | E(HARM)=0.000 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=1.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14380.815 E(kin)=1493.528 temperature=101.902 | | Etotal =-15874.343 grad(E)=16.487 E(BOND)=921.909 E(ANGL)=580.409 | | E(DIHE)=2265.208 E(IMPR)=162.623 E(VDW )=1223.011 E(ELEC)=-21059.261 | | E(HARM)=0.000 E(CDIH)=9.300 E(NCS )=0.000 E(NOE )=22.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.022 E(kin)=26.420 temperature=1.803 | | Etotal =108.615 grad(E)=0.440 E(BOND)=17.665 E(ANGL)=25.878 | | E(DIHE)=2.794 E(IMPR)=9.911 E(VDW )=38.829 E(ELEC)=99.136 | | E(HARM)=0.000 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=1.646 | | 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 646200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14518.818 E(kin)=1487.100 temperature=101.463 | | Etotal =-16005.918 grad(E)=15.904 E(BOND)=883.027 E(ANGL)=559.087 | | E(DIHE)=2262.822 E(IMPR)=161.173 E(VDW )=1315.872 E(ELEC)=-21211.049 | | E(HARM)=0.000 E(CDIH)=6.846 E(NCS )=0.000 E(NOE )=16.306 | | 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)=-14518.034 E(kin)=1466.486 temperature=100.057 | | Etotal =-15984.520 grad(E)=16.123 E(BOND)=910.439 E(ANGL)=553.444 | | E(DIHE)=2267.001 E(IMPR)=160.038 E(VDW )=1295.469 E(ELEC)=-21201.624 | | E(HARM)=0.000 E(CDIH)=9.304 E(NCS )=0.000 E(NOE )=21.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.695 E(kin)=13.220 temperature=0.902 | | Etotal =14.292 grad(E)=0.273 E(BOND)=11.967 E(ANGL)=12.084 | | E(DIHE)=3.236 E(IMPR)=5.254 E(VDW )=19.819 E(ELEC)=21.831 | | E(HARM)=0.000 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=2.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14426.555 E(kin)=1484.514 temperature=101.287 | | Etotal =-15911.069 grad(E)=16.365 E(BOND)=918.086 E(ANGL)=571.421 | | E(DIHE)=2265.806 E(IMPR)=161.761 E(VDW )=1247.164 E(ELEC)=-21106.715 | | E(HARM)=0.000 E(CDIH)=9.301 E(NCS )=0.000 E(NOE )=22.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.639 E(kin)=26.193 temperature=1.787 | | Etotal =103.104 grad(E)=0.428 E(BOND)=16.882 E(ANGL)=25.627 | | E(DIHE)=3.068 E(IMPR)=8.728 E(VDW )=47.987 E(ELEC)=105.899 | | E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=1.896 | | 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 647912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14541.382 E(kin)=1456.518 temperature=99.377 | | Etotal =-15997.900 grad(E)=16.219 E(BOND)=912.477 E(ANGL)=569.394 | | E(DIHE)=2251.197 E(IMPR)=161.840 E(VDW )=1320.567 E(ELEC)=-21243.117 | | E(HARM)=0.000 E(CDIH)=8.319 E(NCS )=0.000 E(NOE )=21.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14538.952 E(kin)=1468.077 temperature=100.165 | | Etotal =-16007.029 grad(E)=16.068 E(BOND)=906.996 E(ANGL)=559.824 | | E(DIHE)=2260.948 E(IMPR)=161.839 E(VDW )=1298.172 E(ELEC)=-21223.571 | | E(HARM)=0.000 E(CDIH)=9.878 E(NCS )=0.000 E(NOE )=18.885 | | 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)=8.275 E(kin)=12.102 temperature=0.826 | | Etotal =12.689 grad(E)=0.196 E(BOND)=12.286 E(ANGL)=10.048 | | E(DIHE)=4.478 E(IMPR)=4.481 E(VDW )=12.694 E(ELEC)=13.101 | | E(HARM)=0.000 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=2.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14454.654 E(kin)=1480.405 temperature=101.007 | | Etotal =-15935.059 grad(E)=16.291 E(BOND)=915.313 E(ANGL)=568.522 | | E(DIHE)=2264.591 E(IMPR)=161.781 E(VDW )=1259.916 E(ELEC)=-21135.929 | | E(HARM)=0.000 E(CDIH)=9.446 E(NCS )=0.000 E(NOE )=21.302 | | 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 200 steps ----------------------- | E(kin)+E(total)=117.689 E(kin)=24.532 temperature=1.674 | | Etotal =98.690 grad(E)=0.404 E(BOND)=16.569 E(ANGL)=23.302 | | E(DIHE)=4.062 E(IMPR)=7.884 E(VDW )=47.489 E(ELEC)=104.949 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=2.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/ps] : -0.00811 -0.00785 0.00084 ang. mom. [amu A/ps] : -19133.42724 -2502.83583 -1851.07986 kin. ener. [Kcal/mol] : 0.03759 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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)=-14894.566 E(kin)=1103.334 temperature=75.279 | | Etotal =-15997.900 grad(E)=16.219 E(BOND)=912.477 E(ANGL)=569.394 | | E(DIHE)=2251.197 E(IMPR)=161.840 E(VDW )=1320.567 E(ELEC)=-21243.117 | | E(HARM)=0.000 E(CDIH)=8.319 E(NCS )=0.000 E(NOE )=21.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15276.025 E(kin)=1112.649 temperature=75.915 | | Etotal =-16388.673 grad(E)=14.294 E(BOND)=820.468 E(ANGL)=490.677 | | E(DIHE)=2259.587 E(IMPR)=142.612 E(VDW )=1332.003 E(ELEC)=-21458.075 | | E(HARM)=0.000 E(CDIH)=6.983 E(NCS )=0.000 E(NOE )=17.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15124.509 E(kin)=1145.817 temperature=78.178 | | Etotal =-16270.326 grad(E)=14.624 E(BOND)=843.641 E(ANGL)=506.196 | | E(DIHE)=2256.622 E(IMPR)=149.431 E(VDW )=1306.523 E(ELEC)=-21361.222 | | E(HARM)=0.000 E(CDIH)=9.771 E(NCS )=0.000 E(NOE )=18.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.350 E(kin)=23.067 temperature=1.574 | | Etotal =97.930 grad(E)=0.450 E(BOND)=16.103 E(ANGL)=21.348 | | E(DIHE)=2.425 E(IMPR)=5.110 E(VDW )=14.943 E(ELEC)=75.403 | | E(HARM)=0.000 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=2.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15339.838 E(kin)=1106.662 temperature=75.506 | | Etotal =-16446.501 grad(E)=14.034 E(BOND)=835.079 E(ANGL)=471.261 | | E(DIHE)=2255.179 E(IMPR)=131.793 E(VDW )=1418.391 E(ELEC)=-21592.563 | | E(HARM)=0.000 E(CDIH)=11.159 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)=-15313.272 E(kin)=1106.571 temperature=75.500 | | Etotal =-16419.843 grad(E)=14.043 E(BOND)=830.465 E(ANGL)=483.201 | | E(DIHE)=2258.454 E(IMPR)=139.712 E(VDW )=1388.442 E(ELEC)=-21551.838 | | E(HARM)=0.000 E(CDIH)=10.483 E(NCS )=0.000 E(NOE )=21.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.385 E(kin)=10.281 temperature=0.701 | | Etotal =19.883 grad(E)=0.169 E(BOND)=12.226 E(ANGL)=8.192 | | E(DIHE)=3.087 E(IMPR)=4.184 E(VDW )=34.162 E(ELEC)=54.464 | | E(HARM)=0.000 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=1.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15218.891 E(kin)=1126.194 temperature=76.839 | | Etotal =-16345.085 grad(E)=14.333 E(BOND)=837.053 E(ANGL)=494.699 | | E(DIHE)=2257.538 E(IMPR)=144.572 E(VDW )=1347.482 E(ELEC)=-21456.530 | | E(HARM)=0.000 E(CDIH)=10.127 E(NCS )=0.000 E(NOE )=19.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.503 E(kin)=26.532 temperature=1.810 | | Etotal =102.867 grad(E)=0.447 E(BOND)=15.742 E(ANGL)=19.840 | | E(DIHE)=2.923 E(IMPR)=6.740 E(VDW )=48.712 E(ELEC)=115.800 | | E(HARM)=0.000 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=2.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15348.435 E(kin)=1107.628 temperature=75.572 | | Etotal =-16456.063 grad(E)=13.841 E(BOND)=809.242 E(ANGL)=475.574 | | E(DIHE)=2256.784 E(IMPR)=134.127 E(VDW )=1373.571 E(ELEC)=-21532.553 | | E(HARM)=0.000 E(CDIH)=9.062 E(NCS )=0.000 E(NOE )=18.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15348.104 E(kin)=1100.278 temperature=75.071 | | Etotal =-16448.381 grad(E)=13.931 E(BOND)=828.592 E(ANGL)=475.135 | | E(DIHE)=2255.306 E(IMPR)=136.118 E(VDW )=1389.172 E(ELEC)=-21560.528 | | E(HARM)=0.000 E(CDIH)=8.651 E(NCS )=0.000 E(NOE )=19.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.187 E(kin)=8.524 temperature=0.582 | | Etotal =8.523 grad(E)=0.097 E(BOND)=9.904 E(ANGL)=7.398 | | E(DIHE)=2.792 E(IMPR)=4.987 E(VDW )=13.760 E(ELEC)=20.567 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=2.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15261.962 E(kin)=1117.555 temperature=76.250 | | Etotal =-16379.517 grad(E)=14.199 E(BOND)=834.233 E(ANGL)=488.177 | | E(DIHE)=2256.794 E(IMPR)=141.754 E(VDW )=1361.379 E(ELEC)=-21491.196 | | E(HARM)=0.000 E(CDIH)=9.635 E(NCS )=0.000 E(NOE )=19.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.533 E(kin)=25.353 temperature=1.730 | | Etotal =97.210 grad(E)=0.415 E(BOND)=14.622 E(ANGL)=19.123 | | E(DIHE)=3.066 E(IMPR)=7.379 E(VDW )=45.069 E(ELEC)=107.164 | | E(HARM)=0.000 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=2.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15337.272 E(kin)=1102.838 temperature=75.245 | | Etotal =-16440.110 grad(E)=14.061 E(BOND)=807.686 E(ANGL)=506.057 | | E(DIHE)=2255.431 E(IMPR)=140.439 E(VDW )=1381.558 E(ELEC)=-21560.006 | | E(HARM)=0.000 E(CDIH)=8.979 E(NCS )=0.000 E(NOE )=19.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15335.101 E(kin)=1097.881 temperature=74.907 | | Etotal =-16432.981 grad(E)=13.985 E(BOND)=828.109 E(ANGL)=485.403 | | E(DIHE)=2253.406 E(IMPR)=138.764 E(VDW )=1362.553 E(ELEC)=-21531.249 | | E(HARM)=0.000 E(CDIH)=8.201 E(NCS )=0.000 E(NOE )=21.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.377 E(kin)=8.159 temperature=0.557 | | Etotal =9.174 grad(E)=0.097 E(BOND)=8.427 E(ANGL)=7.323 | | E(DIHE)=1.385 E(IMPR)=4.256 E(VDW )=10.739 E(ELEC)=19.649 | | E(HARM)=0.000 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=2.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15280.247 E(kin)=1112.637 temperature=75.914 | | Etotal =-16392.883 grad(E)=14.146 E(BOND)=832.702 E(ANGL)=487.484 | | E(DIHE)=2255.947 E(IMPR)=141.006 E(VDW )=1361.672 E(ELEC)=-21501.209 | | E(HARM)=0.000 E(CDIH)=9.276 E(NCS )=0.000 E(NOE )=20.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.490 E(kin)=23.902 temperature=1.631 | | Etotal =87.432 grad(E)=0.375 E(BOND)=13.607 E(ANGL)=17.004 | | E(DIHE)=3.112 E(IMPR)=6.859 E(VDW )=39.402 E(ELEC)=94.923 | | E(HARM)=0.000 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=2.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/ps] : 0.01284 -0.00682 0.00277 ang. mom. [amu A/ps] : -8303.71976 9516.33760 23443.42657 kin. ener. [Kcal/mol] : 0.06437 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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)=-15695.394 E(kin)=744.715 temperature=50.811 | | Etotal =-16440.110 grad(E)=14.061 E(BOND)=807.686 E(ANGL)=506.057 | | E(DIHE)=2255.431 E(IMPR)=140.439 E(VDW )=1381.558 E(ELEC)=-21560.006 | | E(HARM)=0.000 E(CDIH)=8.979 E(NCS )=0.000 E(NOE )=19.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16087.990 E(kin)=747.568 temperature=51.006 | | Etotal =-16835.557 grad(E)=11.557 E(BOND)=741.475 E(ANGL)=401.813 | | E(DIHE)=2248.035 E(IMPR)=121.577 E(VDW )=1398.299 E(ELEC)=-21775.195 | | E(HARM)=0.000 E(CDIH)=8.239 E(NCS )=0.000 E(NOE )=20.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15940.930 E(kin)=780.513 temperature=53.254 | | Etotal =-16721.444 grad(E)=12.033 E(BOND)=758.869 E(ANGL)=419.353 | | E(DIHE)=2253.865 E(IMPR)=125.873 E(VDW )=1364.894 E(ELEC)=-21671.277 | | E(HARM)=0.000 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=19.709 | | 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)=116.384 E(kin)=26.079 temperature=1.779 | | Etotal =96.958 grad(E)=0.566 E(BOND)=17.215 E(ANGL)=22.311 | | E(DIHE)=2.664 E(IMPR)=5.103 E(VDW )=14.668 E(ELEC)=62.987 | | E(HARM)=0.000 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=1.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16143.023 E(kin)=742.585 temperature=50.666 | | Etotal =-16885.608 grad(E)=11.061 E(BOND)=743.963 E(ANGL)=383.576 | | E(DIHE)=2252.810 E(IMPR)=125.700 E(VDW )=1461.616 E(ELEC)=-21882.747 | | E(HARM)=0.000 E(CDIH)=9.766 E(NCS )=0.000 E(NOE )=19.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16118.420 E(kin)=739.178 temperature=50.433 | | Etotal =-16857.598 grad(E)=11.381 E(BOND)=742.605 E(ANGL)=394.633 | | E(DIHE)=2250.660 E(IMPR)=120.449 E(VDW )=1441.375 E(ELEC)=-21833.860 | | E(HARM)=0.000 E(CDIH)=7.958 E(NCS )=0.000 E(NOE )=18.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.441 E(kin)=11.095 temperature=0.757 | | Etotal =18.217 grad(E)=0.334 E(BOND)=9.153 E(ANGL)=9.794 | | E(DIHE)=1.682 E(IMPR)=2.970 E(VDW )=15.374 E(ELEC)=26.313 | | E(HARM)=0.000 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=1.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16029.675 E(kin)=759.846 temperature=51.843 | | Etotal =-16789.521 grad(E)=11.707 E(BOND)=750.737 E(ANGL)=406.993 | | E(DIHE)=2252.262 E(IMPR)=123.161 E(VDW )=1403.135 E(ELEC)=-21752.569 | | E(HARM)=0.000 E(CDIH)=7.615 E(NCS )=0.000 E(NOE )=19.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.460 E(kin)=28.788 temperature=1.964 | | Etotal =97.472 grad(E)=0.568 E(BOND)=16.006 E(ANGL)=21.204 | | E(DIHE)=2.744 E(IMPR)=4.979 E(VDW )=41.087 E(ELEC)=94.542 | | E(HARM)=0.000 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=1.413 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 653855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16139.493 E(kin)=736.162 temperature=50.228 | | Etotal =-16875.655 grad(E)=11.110 E(BOND)=739.839 E(ANGL)=386.666 | | E(DIHE)=2254.529 E(IMPR)=120.921 E(VDW )=1386.866 E(ELEC)=-21787.157 | | E(HARM)=0.000 E(CDIH)=7.319 E(NCS )=0.000 E(NOE )=15.363 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16144.213 E(kin)=732.259 temperature=49.961 | | Etotal =-16876.472 grad(E)=11.278 E(BOND)=739.233 E(ANGL)=395.614 | | E(DIHE)=2252.108 E(IMPR)=120.019 E(VDW )=1424.491 E(ELEC)=-21836.345 | | E(HARM)=0.000 E(CDIH)=9.506 E(NCS )=0.000 E(NOE )=18.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.081 E(kin)=8.418 temperature=0.574 | | Etotal =9.343 grad(E)=0.251 E(BOND)=8.032 E(ANGL)=8.086 | | E(DIHE)=3.214 E(IMPR)=4.395 E(VDW )=28.307 E(ELEC)=37.574 | | E(HARM)=0.000 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=1.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16067.855 E(kin)=750.650 temperature=51.216 | | Etotal =-16818.505 grad(E)=11.564 E(BOND)=746.902 E(ANGL)=403.200 | | E(DIHE)=2252.211 E(IMPR)=122.114 E(VDW )=1410.253 E(ELEC)=-21780.494 | | E(HARM)=0.000 E(CDIH)=8.245 E(NCS )=0.000 E(NOE )=19.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.924 E(kin)=27.299 temperature=1.863 | | Etotal =89.683 grad(E)=0.526 E(BOND)=14.890 E(ANGL)=18.717 | | E(DIHE)=2.910 E(IMPR)=5.016 E(VDW )=38.650 E(ELEC)=89.381 | | E(HARM)=0.000 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=1.483 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 655254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16122.387 E(kin)=726.099 temperature=49.541 | | Etotal =-16848.485 grad(E)=11.627 E(BOND)=748.115 E(ANGL)=408.151 | | E(DIHE)=2242.403 E(IMPR)=131.402 E(VDW )=1410.716 E(ELEC)=-21818.177 | | E(HARM)=0.000 E(CDIH)=9.605 E(NCS )=0.000 E(NOE )=19.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16130.354 E(kin)=730.909 temperature=49.869 | | Etotal =-16861.263 grad(E)=11.341 E(BOND)=737.931 E(ANGL)=397.936 | | E(DIHE)=2250.459 E(IMPR)=123.036 E(VDW )=1393.675 E(ELEC)=-21791.217 | | E(HARM)=0.000 E(CDIH)=9.195 E(NCS )=0.000 E(NOE )=17.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.304 E(kin)=6.157 temperature=0.420 | | Etotal =7.923 grad(E)=0.148 E(BOND)=7.670 E(ANGL)=6.424 | | E(DIHE)=2.796 E(IMPR)=2.920 E(VDW )=7.446 E(ELEC)=11.051 | | E(HARM)=0.000 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=1.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16083.480 E(kin)=745.715 temperature=50.879 | | Etotal =-16829.194 grad(E)=11.508 E(BOND)=744.659 E(ANGL)=401.884 | | E(DIHE)=2251.773 E(IMPR)=122.344 E(VDW )=1406.109 E(ELEC)=-21783.175 | | E(HARM)=0.000 E(CDIH)=8.483 E(NCS )=0.000 E(NOE )=18.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.505 E(kin)=25.327 temperature=1.728 | | Etotal =79.943 grad(E)=0.471 E(BOND)=14.003 E(ANGL)=16.681 | | E(DIHE)=2.980 E(IMPR)=4.600 E(VDW )=34.435 E(ELEC)=77.742 | | E(HARM)=0.000 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=1.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/ps] : -0.01426 -0.00437 0.00321 ang. mom. [amu A/ps] : 32576.68561 -47582.09673 36228.58289 kin. ener. [Kcal/mol] : 0.06838 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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)=-16482.085 E(kin)=366.400 temperature=24.999 | | Etotal =-16848.485 grad(E)=11.627 E(BOND)=748.115 E(ANGL)=408.151 | | E(DIHE)=2242.403 E(IMPR)=131.402 E(VDW )=1410.716 E(ELEC)=-21818.177 | | E(HARM)=0.000 E(CDIH)=9.605 E(NCS )=0.000 E(NOE )=19.300 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16872.483 E(kin)=379.220 temperature=25.874 | | Etotal =-17251.703 grad(E)=7.968 E(BOND)=657.223 E(ANGL)=312.659 | | E(DIHE)=2249.122 E(IMPR)=103.784 E(VDW )=1439.720 E(ELEC)=-22037.407 | | E(HARM)=0.000 E(CDIH)=7.648 E(NCS )=0.000 E(NOE )=15.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16733.505 E(kin)=413.765 temperature=28.231 | | Etotal =-17147.270 grad(E)=8.771 E(BOND)=668.342 E(ANGL)=336.956 | | E(DIHE)=2247.706 E(IMPR)=108.172 E(VDW )=1397.900 E(ELEC)=-21932.178 | | E(HARM)=0.000 E(CDIH)=8.909 E(NCS )=0.000 E(NOE )=16.923 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.407 E(kin)=27.997 temperature=1.910 | | Etotal =97.091 grad(E)=0.734 E(BOND)=18.507 E(ANGL)=19.170 | | E(DIHE)=1.749 E(IMPR)=4.058 E(VDW )=18.286 E(ELEC)=67.341 | | E(HARM)=0.000 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=1.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16924.679 E(kin)=372.719 temperature=25.430 | | Etotal =-17297.398 grad(E)=7.651 E(BOND)=665.827 E(ANGL)=308.193 | | E(DIHE)=2245.465 E(IMPR)=103.951 E(VDW )=1502.351 E(ELEC)=-22151.319 | | E(HARM)=0.000 E(CDIH)=8.534 E(NCS )=0.000 E(NOE )=19.599 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16904.026 E(kin)=372.597 temperature=25.422 | | Etotal =-17276.622 grad(E)=7.918 E(BOND)=655.482 E(ANGL)=316.198 | | E(DIHE)=2246.964 E(IMPR)=102.934 E(VDW )=1478.431 E(ELEC)=-22103.429 | | E(HARM)=0.000 E(CDIH)=8.383 E(NCS )=0.000 E(NOE )=18.415 | | 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)=14.983 E(kin)=7.184 temperature=0.490 | | Etotal =14.813 grad(E)=0.278 E(BOND)=9.008 E(ANGL)=5.945 | | E(DIHE)=3.036 E(IMPR)=1.903 E(VDW )=21.934 E(ELEC)=35.989 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=1.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16818.765 E(kin)=393.181 temperature=26.826 | | Etotal =-17211.946 grad(E)=8.344 E(BOND)=661.912 E(ANGL)=326.577 | | E(DIHE)=2247.335 E(IMPR)=105.553 E(VDW )=1438.165 E(ELEC)=-22017.803 | | E(HARM)=0.000 E(CDIH)=8.646 E(NCS )=0.000 E(NOE )=17.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.460 E(kin)=29.007 temperature=1.979 | | Etotal =94.900 grad(E)=0.700 E(BOND)=15.912 E(ANGL)=17.582 | | E(DIHE)=2.505 E(IMPR)=4.112 E(VDW )=45.045 E(ELEC)=101.226 | | E(HARM)=0.000 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=1.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16919.215 E(kin)=371.482 temperature=25.346 | | Etotal =-17290.697 grad(E)=7.691 E(BOND)=664.602 E(ANGL)=315.968 | | E(DIHE)=2243.527 E(IMPR)=101.955 E(VDW )=1475.289 E(ELEC)=-22117.159 | | E(HARM)=0.000 E(CDIH)=7.743 E(NCS )=0.000 E(NOE )=17.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16921.641 E(kin)=365.781 temperature=24.957 | | Etotal =-17287.421 grad(E)=7.825 E(BOND)=654.906 E(ANGL)=313.853 | | E(DIHE)=2245.454 E(IMPR)=100.167 E(VDW )=1496.469 E(ELEC)=-22123.125 | | E(HARM)=0.000 E(CDIH)=7.835 E(NCS )=0.000 E(NOE )=17.019 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.455 E(kin)=5.129 temperature=0.350 | | Etotal =5.658 grad(E)=0.192 E(BOND)=8.527 E(ANGL)=4.202 | | E(DIHE)=1.718 E(IMPR)=1.784 E(VDW )=7.831 E(ELEC)=12.221 | | E(HARM)=0.000 E(CDIH)=0.399 E(NCS )=0.000 E(NOE )=0.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16853.057 E(kin)=384.047 temperature=26.203 | | Etotal =-17237.104 grad(E)=8.171 E(BOND)=659.577 E(ANGL)=322.335 | | E(DIHE)=2246.708 E(IMPR)=103.758 E(VDW )=1457.600 E(ELEC)=-22052.910 | | E(HARM)=0.000 E(CDIH)=8.376 E(NCS )=0.000 E(NOE )=17.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.670 E(kin)=27.139 temperature=1.852 | | Etotal =85.326 grad(E)=0.632 E(BOND)=14.281 E(ANGL)=15.747 | | E(DIHE)=2.440 E(IMPR)=4.333 E(VDW )=46.136 E(ELEC)=96.675 | | E(HARM)=0.000 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=1.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16901.706 E(kin)=361.207 temperature=24.645 | | Etotal =-17262.913 grad(E)=7.932 E(BOND)=671.503 E(ANGL)=326.809 | | E(DIHE)=2247.677 E(IMPR)=99.361 E(VDW )=1490.141 E(ELEC)=-22123.553 | | E(HARM)=0.000 E(CDIH)=7.091 E(NCS )=0.000 E(NOE )=18.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16916.006 E(kin)=364.091 temperature=24.842 | | Etotal =-17280.097 grad(E)=7.856 E(BOND)=654.125 E(ANGL)=316.049 | | E(DIHE)=2245.434 E(IMPR)=101.373 E(VDW )=1477.228 E(ELEC)=-22099.433 | | E(HARM)=0.000 E(CDIH)=7.407 E(NCS )=0.000 E(NOE )=17.719 | | 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)=5.446 E(kin)=3.590 temperature=0.245 | | Etotal =8.112 grad(E)=0.081 E(BOND)=9.080 E(ANGL)=5.351 | | E(DIHE)=1.374 E(IMPR)=1.411 E(VDW )=7.488 E(ELEC)=9.464 | | E(HARM)=0.000 E(CDIH)=0.536 E(NCS )=0.000 E(NOE )=0.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16868.794 E(kin)=379.058 temperature=25.863 | | Etotal =-17247.853 grad(E)=8.093 E(BOND)=658.214 E(ANGL)=320.764 | | E(DIHE)=2246.389 E(IMPR)=103.161 E(VDW )=1462.507 E(ELEC)=-22064.541 | | E(HARM)=0.000 E(CDIH)=8.134 E(NCS )=0.000 E(NOE )=17.519 | | 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 200 steps ----------------------- | E(kin)+E(total)=98.849 E(kin)=25.106 temperature=1.713 | | Etotal =76.312 grad(E)=0.565 E(BOND)=13.384 E(ANGL)=14.161 | | E(DIHE)=2.290 E(IMPR)=3.956 E(VDW )=41.020 E(ELEC)=86.242 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=1.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.30116 -5.97863 -11.96977 velocity [A/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= 14751 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17262.913 grad(E)=7.932 E(BOND)=671.503 E(ANGL)=326.809 | | E(DIHE)=2247.677 E(IMPR)=99.361 E(VDW )=1490.141 E(ELEC)=-22123.553 | | E(HARM)=0.000 E(CDIH)=7.091 E(NCS )=0.000 E(NOE )=18.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17270.693 grad(E)=7.632 E(BOND)=667.744 E(ANGL)=323.384 | | E(DIHE)=2247.575 E(IMPR)=98.695 E(VDW )=1490.031 E(ELEC)=-22123.260 | | E(HARM)=0.000 E(CDIH)=7.083 E(NCS )=0.000 E(NOE )=18.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17327.106 grad(E)=5.259 E(BOND)=638.721 E(ANGL)=298.713 | | E(DIHE)=2246.722 E(IMPR)=95.152 E(VDW )=1489.131 E(ELEC)=-22120.625 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=18.016 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17366.915 grad(E)=4.958 E(BOND)=608.242 E(ANGL)=282.265 | | E(DIHE)=2245.497 E(IMPR)=99.878 E(VDW )=1487.909 E(ELEC)=-22115.899 | | E(HARM)=0.000 E(CDIH)=7.240 E(NCS )=0.000 E(NOE )=17.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17376.359 grad(E)=7.941 E(BOND)=587.239 E(ANGL)=278.546 | | E(DIHE)=2245.235 E(IMPR)=114.501 E(VDW )=1485.736 E(ELEC)=-22112.421 | | E(HARM)=0.000 E(CDIH)=6.996 E(NCS )=0.000 E(NOE )=17.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17389.902 grad(E)=3.945 E(BOND)=593.874 E(ANGL)=279.111 | | E(DIHE)=2245.313 E(IMPR)=94.147 E(VDW )=1486.623 E(ELEC)=-22113.930 | | E(HARM)=0.000 E(CDIH)=7.090 E(NCS )=0.000 E(NOE )=17.870 | | 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 =-17412.502 grad(E)=2.558 E(BOND)=582.902 E(ANGL)=272.554 | | E(DIHE)=2245.336 E(IMPR)=90.744 E(VDW )=1485.080 E(ELEC)=-22113.740 | | E(HARM)=0.000 E(CDIH)=6.851 E(NCS )=0.000 E(NOE )=17.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17422.470 grad(E)=2.990 E(BOND)=577.901 E(ANGL)=268.075 | | E(DIHE)=2245.490 E(IMPR)=91.936 E(VDW )=1483.355 E(ELEC)=-22113.510 | | E(HARM)=0.000 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=17.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17425.253 grad(E)=5.517 E(BOND)=575.543 E(ANGL)=265.617 | | E(DIHE)=2245.072 E(IMPR)=100.790 E(VDW )=1480.746 E(ELEC)=-22117.326 | | E(HARM)=0.000 E(CDIH)=6.735 E(NCS )=0.000 E(NOE )=17.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17432.576 grad(E)=2.646 E(BOND)=575.511 E(ANGL)=265.977 | | E(DIHE)=2245.181 E(IMPR)=90.138 E(VDW )=1481.901 E(ELEC)=-22115.569 | | E(HARM)=0.000 E(CDIH)=6.677 E(NCS )=0.000 E(NOE )=17.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17443.567 grad(E)=2.010 E(BOND)=572.598 E(ANGL)=264.501 | | E(DIHE)=2245.021 E(IMPR)=88.067 E(VDW )=1480.451 E(ELEC)=-22118.632 | | E(HARM)=0.000 E(CDIH)=6.831 E(NCS )=0.000 E(NOE )=17.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17445.529 grad(E)=2.827 E(BOND)=572.012 E(ANGL)=264.329 | | E(DIHE)=2244.983 E(IMPR)=89.601 E(VDW )=1479.583 E(ELEC)=-22120.582 | | E(HARM)=0.000 E(CDIH)=6.952 E(NCS )=0.000 E(NOE )=17.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17460.042 grad(E)=2.382 E(BOND)=569.926 E(ANGL)=262.148 | | E(DIHE)=2244.605 E(IMPR)=87.567 E(VDW )=1477.010 E(ELEC)=-22125.885 | | E(HARM)=0.000 E(CDIH)=6.941 E(NCS )=0.000 E(NOE )=17.646 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17460.255 grad(E)=2.680 E(BOND)=570.091 E(ANGL)=262.122 | | E(DIHE)=2244.579 E(IMPR)=88.269 E(VDW )=1476.690 E(ELEC)=-22126.607 | | E(HARM)=0.000 E(CDIH)=6.943 E(NCS )=0.000 E(NOE )=17.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17471.055 grad(E)=2.814 E(BOND)=569.417 E(ANGL)=259.449 | | E(DIHE)=2244.668 E(IMPR)=89.411 E(VDW )=1474.030 E(ELEC)=-22132.282 | | E(HARM)=0.000 E(CDIH)=6.500 E(NCS )=0.000 E(NOE )=17.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17471.433 grad(E)=2.340 E(BOND)=569.077 E(ANGL)=259.579 | | E(DIHE)=2244.637 E(IMPR)=87.982 E(VDW )=1474.405 E(ELEC)=-22131.405 | | E(HARM)=0.000 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=17.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17483.433 grad(E)=1.783 E(BOND)=568.459 E(ANGL)=256.587 | | E(DIHE)=2244.766 E(IMPR)=86.556 E(VDW )=1472.414 E(ELEC)=-22136.316 | | E(HARM)=0.000 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=17.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17485.844 grad(E)=2.545 E(BOND)=569.921 E(ANGL)=255.539 | | E(DIHE)=2244.998 E(IMPR)=88.173 E(VDW )=1471.214 E(ELEC)=-22139.684 | | E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=17.830 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17501.765 grad(E)=2.381 E(BOND)=571.489 E(ANGL)=253.658 | | E(DIHE)=2244.558 E(IMPR)=88.105 E(VDW )=1468.221 E(ELEC)=-22152.109 | | E(HARM)=0.000 E(CDIH)=6.360 E(NCS )=0.000 E(NOE )=17.952 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17501.941 grad(E)=2.642 E(BOND)=572.121 E(ANGL)=253.821 | | E(DIHE)=2244.520 E(IMPR)=88.846 E(VDW )=1467.938 E(ELEC)=-22153.552 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=17.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17505.165 grad(E)=4.861 E(BOND)=576.866 E(ANGL)=255.662 | | E(DIHE)=2244.078 E(IMPR)=96.387 E(VDW )=1465.460 E(ELEC)=-22168.499 | | E(HARM)=0.000 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=18.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17510.887 grad(E)=2.433 E(BOND)=573.404 E(ANGL)=254.179 | | E(DIHE)=2244.236 E(IMPR)=88.156 E(VDW )=1466.387 E(ELEC)=-22161.880 | | E(HARM)=0.000 E(CDIH)=6.560 E(NCS )=0.000 E(NOE )=18.072 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17520.361 grad(E)=1.520 E(BOND)=574.522 E(ANGL)=253.431 | | E(DIHE)=2244.011 E(IMPR)=86.177 E(VDW )=1465.228 E(ELEC)=-22168.395 | | E(HARM)=0.000 E(CDIH)=6.495 E(NCS )=0.000 E(NOE )=18.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17520.989 grad(E)=1.857 E(BOND)=575.741 E(ANGL)=253.565 | | E(DIHE)=2243.949 E(IMPR)=86.697 E(VDW )=1464.921 E(ELEC)=-22170.552 | | E(HARM)=0.000 E(CDIH)=6.487 E(NCS )=0.000 E(NOE )=18.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17525.452 grad(E)=2.319 E(BOND)=576.000 E(ANGL)=252.264 | | E(DIHE)=2243.956 E(IMPR)=87.186 E(VDW )=1464.124 E(ELEC)=-22173.629 | | E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=18.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17525.730 grad(E)=1.832 E(BOND)=575.764 E(ANGL)=252.389 | | E(DIHE)=2243.948 E(IMPR)=86.288 E(VDW )=1464.260 E(ELEC)=-22173.032 | | E(HARM)=0.000 E(CDIH)=6.414 E(NCS )=0.000 E(NOE )=18.240 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17531.504 grad(E)=1.504 E(BOND)=574.642 E(ANGL)=251.035 | | E(DIHE)=2243.896 E(IMPR)=85.510 E(VDW )=1463.582 E(ELEC)=-22174.803 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=18.230 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17531.898 grad(E)=1.914 E(BOND)=574.633 E(ANGL)=250.822 | | E(DIHE)=2243.886 E(IMPR)=86.138 E(VDW )=1463.389 E(ELEC)=-22175.400 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=18.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17538.148 grad(E)=2.090 E(BOND)=572.919 E(ANGL)=249.801 | | E(DIHE)=2243.504 E(IMPR)=86.748 E(VDW )=1462.555 E(ELEC)=-22178.363 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=18.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17538.149 grad(E)=2.118 E(BOND)=572.910 E(ANGL)=249.798 | | E(DIHE)=2243.500 E(IMPR)=86.811 E(VDW )=1462.546 E(ELEC)=-22178.403 | | E(HARM)=0.000 E(CDIH)=6.542 E(NCS )=0.000 E(NOE )=18.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17545.246 grad(E)=1.375 E(BOND)=571.477 E(ANGL)=249.964 | | E(DIHE)=2243.160 E(IMPR)=85.647 E(VDW )=1461.883 E(ELEC)=-22182.030 | | E(HARM)=0.000 E(CDIH)=6.638 E(NCS )=0.000 E(NOE )=18.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17545.378 grad(E)=1.555 E(BOND)=571.507 E(ANGL)=250.153 | | E(DIHE)=2243.111 E(IMPR)=85.984 E(VDW )=1461.812 E(ELEC)=-22182.595 | | E(HARM)=0.000 E(CDIH)=6.654 E(NCS )=0.000 E(NOE )=17.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17550.420 grad(E)=1.082 E(BOND)=570.055 E(ANGL)=249.692 | | E(DIHE)=2243.068 E(IMPR)=85.472 E(VDW )=1461.462 E(ELEC)=-22184.559 | | E(HARM)=0.000 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=17.871 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17550.900 grad(E)=1.389 E(BOND)=569.990 E(ANGL)=249.785 | | E(DIHE)=2243.074 E(IMPR)=85.975 E(VDW )=1461.360 E(ELEC)=-22185.376 | | E(HARM)=0.000 E(CDIH)=6.470 E(NCS )=0.000 E(NOE )=17.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17554.812 grad(E)=1.757 E(BOND)=568.831 E(ANGL)=248.823 | | E(DIHE)=2243.312 E(IMPR)=85.976 E(VDW )=1461.060 E(ELEC)=-22186.905 | | E(HARM)=0.000 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=17.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-17554.862 grad(E)=1.573 E(BOND)=568.853 E(ANGL)=248.858 | | E(DIHE)=2243.281 E(IMPR)=85.708 E(VDW )=1461.081 E(ELEC)=-22186.751 | | E(HARM)=0.000 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=17.683 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17558.511 grad(E)=1.886 E(BOND)=568.517 E(ANGL)=248.169 | | E(DIHE)=2243.510 E(IMPR)=85.923 E(VDW )=1460.849 E(ELEC)=-22189.517 | | E(HARM)=0.000 E(CDIH)=6.482 E(NCS )=0.000 E(NOE )=17.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17558.534 grad(E)=1.745 E(BOND)=568.495 E(ANGL)=248.189 | | E(DIHE)=2243.491 E(IMPR)=85.704 E(VDW )=1460.860 E(ELEC)=-22189.315 | | E(HARM)=0.000 E(CDIH)=6.477 E(NCS )=0.000 E(NOE )=17.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17563.642 grad(E)=1.162 E(BOND)=569.078 E(ANGL)=247.823 | | E(DIHE)=2243.519 E(IMPR)=84.726 E(VDW )=1460.612 E(ELEC)=-22193.400 | | E(HARM)=0.000 E(CDIH)=6.525 E(NCS )=0.000 E(NOE )=17.476 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17564.565 grad(E)=1.545 E(BOND)=570.140 E(ANGL)=248.015 | | E(DIHE)=2243.568 E(IMPR)=85.187 E(VDW )=1460.544 E(ELEC)=-22196.010 | | E(HARM)=0.000 E(CDIH)=6.567 E(NCS )=0.000 E(NOE )=17.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17568.443 grad(E)=2.031 E(BOND)=572.370 E(ANGL)=248.248 | | E(DIHE)=2243.546 E(IMPR)=85.921 E(VDW )=1460.557 E(ELEC)=-22202.860 | | E(HARM)=0.000 E(CDIH)=6.397 E(NCS )=0.000 E(NOE )=17.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-17568.570 grad(E)=1.708 E(BOND)=571.902 E(ANGL)=248.130 | | E(DIHE)=2243.546 E(IMPR)=85.337 E(VDW )=1460.536 E(ELEC)=-22201.826 | | E(HARM)=0.000 E(CDIH)=6.420 E(NCS )=0.000 E(NOE )=17.385 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17573.188 grad(E)=1.199 E(BOND)=573.840 E(ANGL)=248.102 | | E(DIHE)=2243.253 E(IMPR)=84.741 E(VDW )=1460.781 E(ELEC)=-22207.554 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=17.371 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17573.298 grad(E)=1.382 E(BOND)=574.392 E(ANGL)=248.214 | | E(DIHE)=2243.206 E(IMPR)=84.998 E(VDW )=1460.849 E(ELEC)=-22208.584 | | E(HARM)=0.000 E(CDIH)=6.256 E(NCS )=0.000 E(NOE )=17.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17576.888 grad(E)=1.337 E(BOND)=574.607 E(ANGL)=246.765 | | E(DIHE)=2243.166 E(IMPR)=85.203 E(VDW )=1461.299 E(ELEC)=-22211.594 | | E(HARM)=0.000 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=17.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17576.988 grad(E)=1.576 E(BOND)=574.793 E(ANGL)=246.556 | | E(DIHE)=2243.161 E(IMPR)=85.603 E(VDW )=1461.404 E(ELEC)=-22212.183 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=17.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17580.791 grad(E)=1.192 E(BOND)=575.046 E(ANGL)=245.054 | | E(DIHE)=2243.397 E(IMPR)=84.335 E(VDW )=1462.155 E(ELEC)=-22214.611 | | E(HARM)=0.000 E(CDIH)=6.515 E(NCS )=0.000 E(NOE )=17.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17580.795 grad(E)=1.229 E(BOND)=575.084 E(ANGL)=245.025 | | E(DIHE)=2243.405 E(IMPR)=84.356 E(VDW )=1462.183 E(ELEC)=-22214.688 | | E(HARM)=0.000 E(CDIH)=6.522 E(NCS )=0.000 E(NOE )=17.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17583.941 grad(E)=0.919 E(BOND)=574.939 E(ANGL)=244.564 | | E(DIHE)=2243.297 E(IMPR)=83.954 E(VDW )=1462.588 E(ELEC)=-22217.079 | | E(HARM)=0.000 E(CDIH)=6.493 E(NCS )=0.000 E(NOE )=17.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17584.412 grad(E)=1.259 E(BOND)=575.256 E(ANGL)=244.530 | | E(DIHE)=2243.251 E(IMPR)=84.331 E(VDW )=1462.855 E(ELEC)=-22218.421 | | E(HARM)=0.000 E(CDIH)=6.490 E(NCS )=0.000 E(NOE )=17.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17586.336 grad(E)=2.072 E(BOND)=575.778 E(ANGL)=245.000 | | E(DIHE)=2243.022 E(IMPR)=85.500 E(VDW )=1463.539 E(ELEC)=-22222.974 | | E(HARM)=0.000 E(CDIH)=6.505 E(NCS )=0.000 E(NOE )=17.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-17586.876 grad(E)=1.355 E(BOND)=575.405 E(ANGL)=244.682 | | E(DIHE)=2243.089 E(IMPR)=84.389 E(VDW )=1463.296 E(ELEC)=-22221.527 | | E(HARM)=0.000 E(CDIH)=6.495 E(NCS )=0.000 E(NOE )=17.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17589.833 grad(E)=1.033 E(BOND)=574.516 E(ANGL)=244.510 | | E(DIHE)=2243.012 E(IMPR)=84.034 E(VDW )=1463.813 E(ELEC)=-22223.621 | | E(HARM)=0.000 E(CDIH)=6.601 E(NCS )=0.000 E(NOE )=17.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17589.958 grad(E)=1.248 E(BOND)=574.431 E(ANGL)=244.568 | | E(DIHE)=2243.001 E(IMPR)=84.293 E(VDW )=1463.960 E(ELEC)=-22224.144 | | E(HARM)=0.000 E(CDIH)=6.630 E(NCS )=0.000 E(NOE )=17.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17592.706 grad(E)=1.218 E(BOND)=572.624 E(ANGL)=243.713 | | E(DIHE)=2243.079 E(IMPR)=84.067 E(VDW )=1464.728 E(ELEC)=-22225.023 | | E(HARM)=0.000 E(CDIH)=6.778 E(NCS )=0.000 E(NOE )=17.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17592.715 grad(E)=1.290 E(BOND)=572.552 E(ANGL)=243.685 | | E(DIHE)=2243.085 E(IMPR)=84.142 E(VDW )=1464.779 E(ELEC)=-22225.076 | | E(HARM)=0.000 E(CDIH)=6.788 E(NCS )=0.000 E(NOE )=17.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17594.271 grad(E)=1.565 E(BOND)=570.986 E(ANGL)=242.730 | | E(DIHE)=2243.163 E(IMPR)=84.693 E(VDW )=1465.665 E(ELEC)=-22225.708 | | E(HARM)=0.000 E(CDIH)=6.825 E(NCS )=0.000 E(NOE )=17.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17594.636 grad(E)=1.019 E(BOND)=571.308 E(ANGL)=242.926 | | E(DIHE)=2243.134 E(IMPR)=83.963 E(VDW )=1465.381 E(ELEC)=-22225.519 | | E(HARM)=0.000 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=17.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17596.459 grad(E)=0.694 E(BOND)=570.456 E(ANGL)=242.644 | | E(DIHE)=2243.068 E(IMPR)=83.680 E(VDW )=1465.689 E(ELEC)=-22226.126 | | E(HARM)=0.000 E(CDIH)=6.755 E(NCS )=0.000 E(NOE )=17.376 | | 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= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-17597.105 grad(E)=0.941 E(BOND)=570.013 E(ANGL)=242.604 | | E(DIHE)=2243.009 E(IMPR)=83.881 E(VDW )=1466.043 E(ELEC)=-22226.757 | | E(HARM)=0.000 E(CDIH)=6.707 E(NCS )=0.000 E(NOE )=17.395 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17598.903 grad(E)=1.270 E(BOND)=570.542 E(ANGL)=242.931 | | E(DIHE)=2242.894 E(IMPR)=84.432 E(VDW )=1466.674 E(ELEC)=-22230.450 | | E(HARM)=0.000 E(CDIH)=6.694 E(NCS )=0.000 E(NOE )=17.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17598.941 grad(E)=1.106 E(BOND)=570.423 E(ANGL)=242.855 | | E(DIHE)=2242.907 E(IMPR)=84.199 E(VDW )=1466.590 E(ELEC)=-22229.991 | | E(HARM)=0.000 E(CDIH)=6.695 E(NCS )=0.000 E(NOE )=17.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17601.234 grad(E)=0.808 E(BOND)=571.376 E(ANGL)=243.238 | | E(DIHE)=2242.890 E(IMPR)=83.687 E(VDW )=1467.193 E(ELEC)=-22233.722 | | E(HARM)=0.000 E(CDIH)=6.761 E(NCS )=0.000 E(NOE )=17.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17601.387 grad(E)=1.011 E(BOND)=571.854 E(ANGL)=243.479 | | E(DIHE)=2242.890 E(IMPR)=83.820 E(VDW )=1467.411 E(ELEC)=-22234.960 | | E(HARM)=0.000 E(CDIH)=6.789 E(NCS )=0.000 E(NOE )=17.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-17603.920 grad(E)=0.907 E(BOND)=572.062 E(ANGL)=243.126 | | E(DIHE)=2242.826 E(IMPR)=83.617 E(VDW )=1468.207 E(ELEC)=-22237.848 | | E(HARM)=0.000 E(CDIH)=6.814 E(NCS )=0.000 E(NOE )=17.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17604.073 grad(E)=1.148 E(BOND)=572.316 E(ANGL)=243.147 | | E(DIHE)=2242.811 E(IMPR)=83.835 E(VDW )=1468.479 E(ELEC)=-22238.751 | | E(HARM)=0.000 E(CDIH)=6.827 E(NCS )=0.000 E(NOE )=17.263 | | 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 =-17604.531 grad(E)=1.985 E(BOND)=573.101 E(ANGL)=242.772 | | E(DIHE)=2242.612 E(IMPR)=85.520 E(VDW )=1469.714 E(ELEC)=-22242.273 | | E(HARM)=0.000 E(CDIH)=6.833 E(NCS )=0.000 E(NOE )=17.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17605.541 grad(E)=0.953 E(BOND)=572.555 E(ANGL)=242.821 | | E(DIHE)=2242.698 E(IMPR)=83.888 E(VDW )=1469.130 E(ELEC)=-22240.680 | | E(HARM)=0.000 E(CDIH)=6.826 E(NCS )=0.000 E(NOE )=17.222 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17607.041 grad(E)=0.655 E(BOND)=572.588 E(ANGL)=242.556 | | E(DIHE)=2242.619 E(IMPR)=83.832 E(VDW )=1469.649 E(ELEC)=-22242.276 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=17.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-17607.493 grad(E)=0.903 E(BOND)=572.919 E(ANGL)=242.477 | | E(DIHE)=2242.556 E(IMPR)=84.203 E(VDW )=1470.157 E(ELEC)=-22243.752 | | E(HARM)=0.000 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=17.135 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-17608.957 grad(E)=1.264 E(BOND)=573.766 E(ANGL)=243.124 | | E(DIHE)=2242.520 E(IMPR)=84.187 E(VDW )=1471.239 E(ELEC)=-22247.657 | | E(HARM)=0.000 E(CDIH)=6.861 E(NCS )=0.000 E(NOE )=17.003 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17608.998 grad(E)=1.078 E(BOND)=573.598 E(ANGL)=243.002 | | E(DIHE)=2242.523 E(IMPR)=84.030 E(VDW )=1471.080 E(ELEC)=-22247.106 | | E(HARM)=0.000 E(CDIH)=6.853 E(NCS )=0.000 E(NOE )=17.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17610.523 grad(E)=0.918 E(BOND)=574.303 E(ANGL)=243.683 | | E(DIHE)=2242.447 E(IMPR)=83.756 E(VDW )=1472.125 E(ELEC)=-22250.616 | | E(HARM)=0.000 E(CDIH)=6.888 E(NCS )=0.000 E(NOE )=16.890 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17610.523 grad(E)=0.931 E(BOND)=574.317 E(ANGL)=243.696 | | E(DIHE)=2242.446 E(IMPR)=83.766 E(VDW )=1472.140 E(ELEC)=-22250.666 | | E(HARM)=0.000 E(CDIH)=6.888 E(NCS )=0.000 E(NOE )=16.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17612.077 grad(E)=0.635 E(BOND)=574.168 E(ANGL)=243.659 | | E(DIHE)=2242.307 E(IMPR)=83.638 E(VDW )=1473.050 E(ELEC)=-22252.568 | | E(HARM)=0.000 E(CDIH)=6.876 E(NCS )=0.000 E(NOE )=16.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17612.313 grad(E)=0.844 E(BOND)=574.253 E(ANGL)=243.747 | | E(DIHE)=2242.235 E(IMPR)=83.899 E(VDW )=1473.587 E(ELEC)=-22253.648 | | E(HARM)=0.000 E(CDIH)=6.873 E(NCS )=0.000 E(NOE )=16.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17613.906 grad(E)=0.845 E(BOND)=573.152 E(ANGL)=243.227 | | E(DIHE)=2242.168 E(IMPR)=83.908 E(VDW )=1474.907 E(ELEC)=-22254.766 | | E(HARM)=0.000 E(CDIH)=6.849 E(NCS )=0.000 E(NOE )=16.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17613.918 grad(E)=0.920 E(BOND)=573.084 E(ANGL)=243.202 | | E(DIHE)=2242.163 E(IMPR)=83.981 E(VDW )=1475.032 E(ELEC)=-22254.868 | | E(HARM)=0.000 E(CDIH)=6.847 E(NCS )=0.000 E(NOE )=16.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17615.241 grad(E)=0.946 E(BOND)=572.336 E(ANGL)=243.132 | | E(DIHE)=2241.931 E(IMPR)=84.166 E(VDW )=1476.540 E(ELEC)=-22256.787 | | E(HARM)=0.000 E(CDIH)=6.869 E(NCS )=0.000 E(NOE )=16.572 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17615.283 grad(E)=0.793 E(BOND)=572.397 E(ANGL)=243.111 | | E(DIHE)=2241.964 E(IMPR)=83.992 E(VDW )=1476.309 E(ELEC)=-22256.502 | | E(HARM)=0.000 E(CDIH)=6.865 E(NCS )=0.000 E(NOE )=16.582 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17616.664 grad(E)=0.588 E(BOND)=572.508 E(ANGL)=243.327 | | E(DIHE)=2241.865 E(IMPR)=83.613 E(VDW )=1477.261 E(ELEC)=-22258.707 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=16.571 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17616.867 grad(E)=0.802 E(BOND)=572.745 E(ANGL)=243.570 | | E(DIHE)=2241.815 E(IMPR)=83.641 E(VDW )=1477.810 E(ELEC)=-22259.936 | | E(HARM)=0.000 E(CDIH)=6.922 E(NCS )=0.000 E(NOE )=16.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17617.381 grad(E)=1.613 E(BOND)=573.484 E(ANGL)=243.868 | | E(DIHE)=2241.797 E(IMPR)=84.153 E(VDW )=1479.374 E(ELEC)=-22263.590 | | E(HARM)=0.000 E(CDIH)=6.903 E(NCS )=0.000 E(NOE )=16.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17617.813 grad(E)=0.907 E(BOND)=573.093 E(ANGL)=243.683 | | E(DIHE)=2241.801 E(IMPR)=83.485 E(VDW )=1478.731 E(ELEC)=-22262.119 | | E(HARM)=0.000 E(CDIH)=6.908 E(NCS )=0.000 E(NOE )=16.604 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17619.052 grad(E)=0.595 E(BOND)=573.287 E(ANGL)=243.456 | | E(DIHE)=2241.813 E(IMPR)=83.153 E(VDW )=1479.668 E(ELEC)=-22263.976 | | E(HARM)=0.000 E(CDIH)=6.880 E(NCS )=0.000 E(NOE )=16.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17619.184 grad(E)=0.760 E(BOND)=573.494 E(ANGL)=243.428 | | E(DIHE)=2241.821 E(IMPR)=83.215 E(VDW )=1480.101 E(ELEC)=-22264.810 | | E(HARM)=0.000 E(CDIH)=6.871 E(NCS )=0.000 E(NOE )=16.697 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17620.369 grad(E)=0.723 E(BOND)=573.439 E(ANGL)=242.722 | | E(DIHE)=2241.887 E(IMPR)=83.061 E(VDW )=1481.117 E(ELEC)=-22266.234 | | E(HARM)=0.000 E(CDIH)=6.885 E(NCS )=0.000 E(NOE )=16.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17620.439 grad(E)=0.915 E(BOND)=573.487 E(ANGL)=242.548 | | E(DIHE)=2241.909 E(IMPR)=83.187 E(VDW )=1481.437 E(ELEC)=-22266.671 | | E(HARM)=0.000 E(CDIH)=6.890 E(NCS )=0.000 E(NOE )=16.774 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17621.605 grad(E)=0.876 E(BOND)=573.750 E(ANGL)=241.710 | | E(DIHE)=2241.987 E(IMPR)=83.249 E(VDW )=1482.811 E(ELEC)=-22268.898 | | E(HARM)=0.000 E(CDIH)=6.954 E(NCS )=0.000 E(NOE )=16.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17621.611 grad(E)=0.816 E(BOND)=573.716 E(ANGL)=241.755 | | E(DIHE)=2241.982 E(IMPR)=83.194 E(VDW )=1482.719 E(ELEC)=-22268.753 | | E(HARM)=0.000 E(CDIH)=6.950 E(NCS )=0.000 E(NOE )=16.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17622.767 grad(E)=0.614 E(BOND)=574.309 E(ANGL)=241.540 | | E(DIHE)=2242.057 E(IMPR)=83.152 E(VDW )=1483.767 E(ELEC)=-22271.423 | | E(HARM)=0.000 E(CDIH)=6.977 E(NCS )=0.000 E(NOE )=16.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-17622.839 grad(E)=0.767 E(BOND)=574.574 E(ANGL)=241.515 | | E(DIHE)=2242.084 E(IMPR)=83.305 E(VDW )=1484.112 E(ELEC)=-22272.280 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=16.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17623.890 grad(E)=0.795 E(BOND)=575.555 E(ANGL)=241.913 | | E(DIHE)=2242.163 E(IMPR)=83.332 E(VDW )=1485.380 E(ELEC)=-22276.075 | | E(HARM)=0.000 E(CDIH)=6.953 E(NCS )=0.000 E(NOE )=16.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17623.891 grad(E)=0.771 E(BOND)=575.518 E(ANGL)=241.897 | | E(DIHE)=2242.160 E(IMPR)=83.312 E(VDW )=1485.342 E(ELEC)=-22275.962 | | E(HARM)=0.000 E(CDIH)=6.953 E(NCS )=0.000 E(NOE )=16.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17625.002 grad(E)=0.666 E(BOND)=575.918 E(ANGL)=242.226 | | E(DIHE)=2242.203 E(IMPR)=83.134 E(VDW )=1486.645 E(ELEC)=-22278.938 | | E(HARM)=0.000 E(CDIH)=6.908 E(NCS )=0.000 E(NOE )=16.900 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17625.005 grad(E)=0.705 E(BOND)=575.959 E(ANGL)=242.255 | | E(DIHE)=2242.206 E(IMPR)=83.158 E(VDW )=1486.725 E(ELEC)=-22279.115 | | E(HARM)=0.000 E(CDIH)=6.905 E(NCS )=0.000 E(NOE )=16.901 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-17626.102 grad(E)=0.743 E(BOND)=575.464 E(ANGL)=241.921 | | E(DIHE)=2242.194 E(IMPR)=83.075 E(VDW )=1487.957 E(ELEC)=-22280.494 | | E(HARM)=0.000 E(CDIH)=6.891 E(NCS )=0.000 E(NOE )=16.890 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17626.139 grad(E)=0.895 E(BOND)=575.403 E(ANGL)=241.884 | | E(DIHE)=2242.193 E(IMPR)=83.165 E(VDW )=1488.238 E(ELEC)=-22280.801 | | E(HARM)=0.000 E(CDIH)=6.889 E(NCS )=0.000 E(NOE )=16.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17626.971 grad(E)=0.958 E(BOND)=575.025 E(ANGL)=241.488 | | E(DIHE)=2242.127 E(IMPR)=83.305 E(VDW )=1489.803 E(ELEC)=-22282.476 | | E(HARM)=0.000 E(CDIH)=6.890 E(NCS )=0.000 E(NOE )=16.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17627.035 grad(E)=0.733 E(BOND)=575.067 E(ANGL)=241.544 | | E(DIHE)=2242.140 E(IMPR)=83.111 E(VDW )=1489.469 E(ELEC)=-22282.126 | | E(HARM)=0.000 E(CDIH)=6.889 E(NCS )=0.000 E(NOE )=16.872 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17627.971 grad(E)=0.510 E(BOND)=574.987 E(ANGL)=241.398 | | E(DIHE)=2242.083 E(IMPR)=83.059 E(VDW )=1490.321 E(ELEC)=-22283.555 | | E(HARM)=0.000 E(CDIH)=6.879 E(NCS )=0.000 E(NOE )=16.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-17628.397 grad(E)=0.687 E(BOND)=575.142 E(ANGL)=241.392 | | E(DIHE)=2242.016 E(IMPR)=83.276 E(VDW )=1491.426 E(ELEC)=-22285.363 | | E(HARM)=0.000 E(CDIH)=6.872 E(NCS )=0.000 E(NOE )=16.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17629.025 grad(E)=1.173 E(BOND)=575.230 E(ANGL)=241.867 | | E(DIHE)=2242.001 E(IMPR)=83.742 E(VDW )=1493.214 E(ELEC)=-22288.715 | | E(HARM)=0.000 E(CDIH)=6.831 E(NCS )=0.000 E(NOE )=16.805 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17629.210 grad(E)=0.762 E(BOND)=575.133 E(ANGL)=241.663 | | E(DIHE)=2242.003 E(IMPR)=83.336 E(VDW )=1492.629 E(ELEC)=-22287.634 | | E(HARM)=0.000 E(CDIH)=6.843 E(NCS )=0.000 E(NOE )=16.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17630.135 grad(E)=0.547 E(BOND)=575.087 E(ANGL)=241.932 | | E(DIHE)=2242.084 E(IMPR)=83.068 E(VDW )=1493.902 E(ELEC)=-22289.804 | | E(HARM)=0.000 E(CDIH)=6.813 E(NCS )=0.000 E(NOE )=16.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17630.154 grad(E)=0.622 E(BOND)=575.118 E(ANGL)=241.997 | | E(DIHE)=2242.098 E(IMPR)=83.089 E(VDW )=1494.109 E(ELEC)=-22290.152 | | E(HARM)=0.000 E(CDIH)=6.808 E(NCS )=0.000 E(NOE )=16.779 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17630.955 grad(E)=0.551 E(BOND)=574.582 E(ANGL)=241.929 | | E(DIHE)=2242.121 E(IMPR)=82.789 E(VDW )=1495.139 E(ELEC)=-22291.098 | | E(HARM)=0.000 E(CDIH)=6.833 E(NCS )=0.000 E(NOE )=16.751 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17631.012 grad(E)=0.710 E(BOND)=574.446 E(ANGL)=241.941 | | E(DIHE)=2242.132 E(IMPR)=82.810 E(VDW )=1495.500 E(ELEC)=-22291.424 | | E(HARM)=0.000 E(CDIH)=6.842 E(NCS )=0.000 E(NOE )=16.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17631.859 grad(E)=0.678 E(BOND)=574.193 E(ANGL)=241.786 | | E(DIHE)=2242.078 E(IMPR)=82.784 E(VDW )=1496.922 E(ELEC)=-22293.193 | | E(HARM)=0.000 E(CDIH)=6.867 E(NCS )=0.000 E(NOE )=16.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17631.859 grad(E)=0.670 E(BOND)=574.194 E(ANGL)=241.787 | | E(DIHE)=2242.079 E(IMPR)=82.778 E(VDW )=1496.904 E(ELEC)=-22293.170 | | E(HARM)=0.000 E(CDIH)=6.867 E(NCS )=0.000 E(NOE )=16.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17632.739 grad(E)=0.585 E(BOND)=574.618 E(ANGL)=241.790 | | E(DIHE)=2242.124 E(IMPR)=82.866 E(VDW )=1498.127 E(ELEC)=-22295.766 | | E(HARM)=0.000 E(CDIH)=6.843 E(NCS )=0.000 E(NOE )=16.657 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17632.764 grad(E)=0.687 E(BOND)=574.736 E(ANGL)=241.814 | | E(DIHE)=2242.135 E(IMPR)=82.966 E(VDW )=1498.370 E(ELEC)=-22296.273 | | E(HARM)=0.000 E(CDIH)=6.840 E(NCS )=0.000 E(NOE )=16.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-17633.623 grad(E)=0.773 E(BOND)=575.620 E(ANGL)=242.044 | | E(DIHE)=2242.098 E(IMPR)=83.181 E(VDW )=1499.874 E(ELEC)=-22299.834 | | E(HARM)=0.000 E(CDIH)=6.832 E(NCS )=0.000 E(NOE )=16.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17633.625 grad(E)=0.736 E(BOND)=575.569 E(ANGL)=242.026 | | E(DIHE)=2242.099 E(IMPR)=83.146 E(VDW )=1499.802 E(ELEC)=-22299.666 | | E(HARM)=0.000 E(CDIH)=6.832 E(NCS )=0.000 E(NOE )=16.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17634.391 grad(E)=0.749 E(BOND)=576.316 E(ANGL)=242.092 | | E(DIHE)=2241.948 E(IMPR)=83.413 E(VDW )=1501.245 E(ELEC)=-22302.726 | | E(HARM)=0.000 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=16.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17634.401 grad(E)=0.670 E(BOND)=576.225 E(ANGL)=242.075 | | E(DIHE)=2241.962 E(IMPR)=83.331 E(VDW )=1501.099 E(ELEC)=-22302.420 | | E(HARM)=0.000 E(CDIH)=6.852 E(NCS )=0.000 E(NOE )=16.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17635.249 grad(E)=0.526 E(BOND)=576.221 E(ANGL)=241.784 | | E(DIHE)=2241.860 E(IMPR)=83.301 E(VDW )=1502.154 E(ELEC)=-22303.855 | | E(HARM)=0.000 E(CDIH)=6.885 E(NCS )=0.000 E(NOE )=16.401 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17635.342 grad(E)=0.702 E(BOND)=576.302 E(ANGL)=241.707 | | E(DIHE)=2241.815 E(IMPR)=83.429 E(VDW )=1502.643 E(ELEC)=-22304.507 | | E(HARM)=0.000 E(CDIH)=6.902 E(NCS )=0.000 E(NOE )=16.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17635.724 grad(E)=1.118 E(BOND)=576.073 E(ANGL)=241.313 | | E(DIHE)=2241.847 E(IMPR)=83.836 E(VDW )=1504.167 E(ELEC)=-22306.166 | | E(HARM)=0.000 E(CDIH)=6.911 E(NCS )=0.000 E(NOE )=16.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17635.932 grad(E)=0.649 E(BOND)=576.102 E(ANGL)=241.425 | | E(DIHE)=2241.833 E(IMPR)=83.435 E(VDW )=1503.594 E(ELEC)=-22305.550 | | E(HARM)=0.000 E(CDIH)=6.907 E(NCS )=0.000 E(NOE )=16.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17636.665 grad(E)=0.431 E(BOND)=576.023 E(ANGL)=241.313 | | E(DIHE)=2241.964 E(IMPR)=83.264 E(VDW )=1504.413 E(ELEC)=-22306.819 | | E(HARM)=0.000 E(CDIH)=6.871 E(NCS )=0.000 E(NOE )=16.305 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17636.872 grad(E)=0.570 E(BOND)=576.105 E(ANGL)=241.307 | | E(DIHE)=2242.084 E(IMPR)=83.285 E(VDW )=1505.147 E(ELEC)=-22307.936 | | E(HARM)=0.000 E(CDIH)=6.844 E(NCS )=0.000 E(NOE )=16.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17637.742 grad(E)=0.552 E(BOND)=576.326 E(ANGL)=241.712 | | E(DIHE)=2242.134 E(IMPR)=83.070 E(VDW )=1506.384 E(ELEC)=-22310.508 | | E(HARM)=0.000 E(CDIH)=6.864 E(NCS )=0.000 E(NOE )=16.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17637.777 grad(E)=0.672 E(BOND)=576.431 E(ANGL)=241.844 | | E(DIHE)=2242.148 E(IMPR)=83.102 E(VDW )=1506.690 E(ELEC)=-22311.134 | | E(HARM)=0.000 E(CDIH)=6.871 E(NCS )=0.000 E(NOE )=16.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17638.386 grad(E)=0.867 E(BOND)=576.352 E(ANGL)=242.124 | | E(DIHE)=2242.193 E(IMPR)=83.081 E(VDW )=1508.215 E(ELEC)=-22313.566 | | E(HARM)=0.000 E(CDIH)=6.940 E(NCS )=0.000 E(NOE )=16.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-17638.459 grad(E)=0.632 E(BOND)=576.330 E(ANGL)=242.027 | | E(DIHE)=2242.180 E(IMPR)=82.941 E(VDW )=1507.835 E(ELEC)=-22312.969 | | E(HARM)=0.000 E(CDIH)=6.922 E(NCS )=0.000 E(NOE )=16.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17639.170 grad(E)=0.558 E(BOND)=575.789 E(ANGL)=241.715 | | E(DIHE)=2242.287 E(IMPR)=82.901 E(VDW )=1508.841 E(ELEC)=-22313.940 | | E(HARM)=0.000 E(CDIH)=6.931 E(NCS )=0.000 E(NOE )=16.305 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17639.195 grad(E)=0.670 E(BOND)=575.698 E(ANGL)=241.665 | | E(DIHE)=2242.313 E(IMPR)=82.968 E(VDW )=1509.074 E(ELEC)=-22314.161 | | E(HARM)=0.000 E(CDIH)=6.934 E(NCS )=0.000 E(NOE )=16.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17639.715 grad(E)=0.795 E(BOND)=575.070 E(ANGL)=241.174 | | E(DIHE)=2242.425 E(IMPR)=83.160 E(VDW )=1510.357 E(ELEC)=-22315.188 | | E(HARM)=0.000 E(CDIH)=6.918 E(NCS )=0.000 E(NOE )=16.370 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-17639.764 grad(E)=0.595 E(BOND)=575.183 E(ANGL)=241.267 | | E(DIHE)=2242.398 E(IMPR)=83.003 E(VDW )=1510.063 E(ELEC)=-22314.956 | | E(HARM)=0.000 E(CDIH)=6.921 E(NCS )=0.000 E(NOE )=16.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17640.389 grad(E)=0.430 E(BOND)=575.024 E(ANGL)=241.106 | | E(DIHE)=2242.411 E(IMPR)=82.920 E(VDW )=1510.889 E(ELEC)=-22316.040 | | E(HARM)=0.000 E(CDIH)=6.907 E(NCS )=0.000 E(NOE )=16.394 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17640.506 grad(E)=0.595 E(BOND)=574.994 E(ANGL)=241.047 | | E(DIHE)=2242.423 E(IMPR)=83.024 E(VDW )=1511.439 E(ELEC)=-22316.751 | | E(HARM)=0.000 E(CDIH)=6.899 E(NCS )=0.000 E(NOE )=16.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17641.214 grad(E)=0.693 E(BOND)=575.533 E(ANGL)=241.325 | | E(DIHE)=2242.320 E(IMPR)=83.111 E(VDW )=1512.749 E(ELEC)=-22319.642 | | E(HARM)=0.000 E(CDIH)=6.917 E(NCS )=0.000 E(NOE )=16.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17641.215 grad(E)=0.663 E(BOND)=575.503 E(ANGL)=241.308 | | E(DIHE)=2242.324 E(IMPR)=83.089 E(VDW )=1512.694 E(ELEC)=-22319.521 | | E(HARM)=0.000 E(CDIH)=6.916 E(NCS )=0.000 E(NOE )=16.470 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17641.808 grad(E)=0.724 E(BOND)=576.103 E(ANGL)=241.544 | | E(DIHE)=2242.230 E(IMPR)=83.257 E(VDW )=1513.903 E(ELEC)=-22322.300 | | E(HARM)=0.000 E(CDIH)=6.936 E(NCS )=0.000 E(NOE )=16.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17641.825 grad(E)=0.615 E(BOND)=576.002 E(ANGL)=241.499 | | E(DIHE)=2242.243 E(IMPR)=83.166 E(VDW )=1513.731 E(ELEC)=-22321.910 | | E(HARM)=0.000 E(CDIH)=6.933 E(NCS )=0.000 E(NOE )=16.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17642.559 grad(E)=0.408 E(BOND)=576.183 E(ANGL)=241.372 | | E(DIHE)=2242.223 E(IMPR)=83.086 E(VDW )=1514.615 E(ELEC)=-22323.512 | | E(HARM)=0.000 E(CDIH)=6.924 E(NCS )=0.000 E(NOE )=16.550 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17642.699 grad(E)=0.543 E(BOND)=576.415 E(ANGL)=241.359 | | E(DIHE)=2242.215 E(IMPR)=83.178 E(VDW )=1515.214 E(ELEC)=-22324.578 | | E(HARM)=0.000 E(CDIH)=6.922 E(NCS )=0.000 E(NOE )=16.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17643.425 grad(E)=0.596 E(BOND)=576.445 E(ANGL)=241.117 | | E(DIHE)=2242.217 E(IMPR)=83.195 E(VDW )=1516.266 E(ELEC)=-22326.215 | | E(HARM)=0.000 E(CDIH)=6.913 E(NCS )=0.000 E(NOE )=16.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17643.428 grad(E)=0.639 E(BOND)=576.460 E(ANGL)=241.108 | | E(DIHE)=2242.217 E(IMPR)=83.221 E(VDW )=1516.344 E(ELEC)=-22326.334 | | E(HARM)=0.000 E(CDIH)=6.913 E(NCS )=0.000 E(NOE )=16.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17643.987 grad(E)=0.720 E(BOND)=576.701 E(ANGL)=241.192 | | E(DIHE)=2242.216 E(IMPR)=83.009 E(VDW )=1517.418 E(ELEC)=-22328.220 | | E(HARM)=0.000 E(CDIH)=6.981 E(NCS )=0.000 E(NOE )=16.717 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17644.019 grad(E)=0.570 E(BOND)=576.627 E(ANGL)=241.158 | | E(DIHE)=2242.215 E(IMPR)=82.963 E(VDW )=1517.213 E(ELEC)=-22327.864 | | E(HARM)=0.000 E(CDIH)=6.967 E(NCS )=0.000 E(NOE )=16.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17644.615 grad(E)=0.480 E(BOND)=576.974 E(ANGL)=241.295 | | E(DIHE)=2242.196 E(IMPR)=82.865 E(VDW )=1517.874 E(ELEC)=-22329.609 | | E(HARM)=0.000 E(CDIH)=7.032 E(NCS )=0.000 E(NOE )=16.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17644.665 grad(E)=0.626 E(BOND)=577.152 E(ANGL)=241.377 | | E(DIHE)=2242.191 E(IMPR)=82.923 E(VDW )=1518.130 E(ELEC)=-22330.275 | | E(HARM)=0.000 E(CDIH)=7.058 E(NCS )=0.000 E(NOE )=16.780 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17645.127 grad(E)=0.759 E(BOND)=577.582 E(ANGL)=241.502 | | E(DIHE)=2242.207 E(IMPR)=83.054 E(VDW )=1519.042 E(ELEC)=-22332.478 | | E(HARM)=0.000 E(CDIH)=7.105 E(NCS )=0.000 E(NOE )=16.857 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17645.167 grad(E)=0.575 E(BOND)=577.462 E(ANGL)=241.459 | | E(DIHE)=2242.203 E(IMPR)=82.928 E(VDW )=1518.839 E(ELEC)=-22331.992 | | E(HARM)=0.000 E(CDIH)=7.094 E(NCS )=0.000 E(NOE )=16.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17645.736 grad(E)=0.413 E(BOND)=577.339 E(ANGL)=241.277 | | E(DIHE)=2242.261 E(IMPR)=82.844 E(VDW )=1519.433 E(ELEC)=-22332.853 | | E(HARM)=0.000 E(CDIH)=7.077 E(NCS )=0.000 E(NOE )=16.886 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17645.809 grad(E)=0.550 E(BOND)=577.333 E(ANGL)=241.222 | | E(DIHE)=2242.294 E(IMPR)=82.911 E(VDW )=1519.739 E(ELEC)=-22333.288 | | E(HARM)=0.000 E(CDIH)=7.070 E(NCS )=0.000 E(NOE )=16.910 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17646.305 grad(E)=0.660 E(BOND)=576.991 E(ANGL)=240.851 | | E(DIHE)=2242.294 E(IMPR)=83.037 E(VDW )=1520.550 E(ELEC)=-22334.033 | | E(HARM)=0.000 E(CDIH)=7.040 E(NCS )=0.000 E(NOE )=16.964 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17646.316 grad(E)=0.571 E(BOND)=577.019 E(ANGL)=240.888 | | E(DIHE)=2242.293 E(IMPR)=82.975 E(VDW )=1520.445 E(ELEC)=-22333.938 | | E(HARM)=0.000 E(CDIH)=7.044 E(NCS )=0.000 E(NOE )=16.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17646.868 grad(E)=0.479 E(BOND)=576.612 E(ANGL)=240.758 | | E(DIHE)=2242.192 E(IMPR)=83.040 E(VDW )=1521.138 E(ELEC)=-22334.666 | | E(HARM)=0.000 E(CDIH)=7.056 E(NCS )=0.000 E(NOE )=17.002 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17646.872 grad(E)=0.523 E(BOND)=576.584 E(ANGL)=240.752 | | E(DIHE)=2242.183 E(IMPR)=83.074 E(VDW )=1521.206 E(ELEC)=-22334.736 | | E(HARM)=0.000 E(CDIH)=7.057 E(NCS )=0.000 E(NOE )=17.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17647.468 grad(E)=0.368 E(BOND)=576.477 E(ANGL)=240.920 | | E(DIHE)=2242.153 E(IMPR)=83.064 E(VDW )=1521.837 E(ELEC)=-22336.044 | | E(HARM)=0.000 E(CDIH)=7.076 E(NCS )=0.000 E(NOE )=17.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17647.522 grad(E)=0.470 E(BOND)=576.491 E(ANGL)=241.025 | | E(DIHE)=2242.143 E(IMPR)=83.143 E(VDW )=1522.097 E(ELEC)=-22336.574 | | E(HARM)=0.000 E(CDIH)=7.085 E(NCS )=0.000 E(NOE )=17.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17648.069 grad(E)=0.544 E(BOND)=576.530 E(ANGL)=241.425 | | E(DIHE)=2242.087 E(IMPR)=83.079 E(VDW )=1522.757 E(ELEC)=-22338.108 | | E(HARM)=0.000 E(CDIH)=7.068 E(NCS )=0.000 E(NOE )=17.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17648.070 grad(E)=0.564 E(BOND)=576.538 E(ANGL)=241.443 | | E(DIHE)=2242.086 E(IMPR)=83.086 E(VDW )=1522.782 E(ELEC)=-22338.165 | | E(HARM)=0.000 E(CDIH)=7.067 E(NCS )=0.000 E(NOE )=17.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17648.435 grad(E)=0.681 E(BOND)=576.626 E(ANGL)=241.654 | | E(DIHE)=2241.941 E(IMPR)=83.075 E(VDW )=1523.396 E(ELEC)=-22339.284 | | E(HARM)=0.000 E(CDIH)=7.074 E(NCS )=0.000 E(NOE )=17.084 | | 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= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-17648.481 grad(E)=0.491 E(BOND)=576.579 E(ANGL)=241.586 | | E(DIHE)=2241.976 E(IMPR)=82.985 E(VDW )=1523.240 E(ELEC)=-22339.006 | | E(HARM)=0.000 E(CDIH)=7.072 E(NCS )=0.000 E(NOE )=17.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17648.917 grad(E)=0.382 E(BOND)=576.501 E(ANGL)=241.462 | | E(DIHE)=2241.828 E(IMPR)=82.937 E(VDW )=1523.547 E(ELEC)=-22339.335 | | E(HARM)=0.000 E(CDIH)=7.095 E(NCS )=0.000 E(NOE )=17.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17649.000 grad(E)=0.544 E(BOND)=576.507 E(ANGL)=241.418 | | E(DIHE)=2241.731 E(IMPR)=83.006 E(VDW )=1523.755 E(ELEC)=-22339.552 | | E(HARM)=0.000 E(CDIH)=7.113 E(NCS )=0.000 E(NOE )=17.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17649.373 grad(E)=0.658 E(BOND)=576.594 E(ANGL)=241.355 | | E(DIHE)=2241.610 E(IMPR)=83.079 E(VDW )=1524.317 E(ELEC)=-22340.392 | | E(HARM)=0.000 E(CDIH)=7.131 E(NCS )=0.000 E(NOE )=16.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-17649.405 grad(E)=0.499 E(BOND)=576.555 E(ANGL)=241.356 | | E(DIHE)=2241.636 E(IMPR)=82.985 E(VDW )=1524.191 E(ELEC)=-22340.208 | | E(HARM)=0.000 E(CDIH)=7.127 E(NCS )=0.000 E(NOE )=16.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17649.862 grad(E)=0.394 E(BOND)=576.746 E(ANGL)=241.455 | | E(DIHE)=2241.660 E(IMPR)=82.986 E(VDW )=1524.599 E(ELEC)=-22341.297 | | E(HARM)=0.000 E(CDIH)=7.100 E(NCS )=0.000 E(NOE )=16.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17649.926 grad(E)=0.543 E(BOND)=576.902 E(ANGL)=241.543 | | E(DIHE)=2241.674 E(IMPR)=83.073 E(VDW )=1524.821 E(ELEC)=-22341.881 | | E(HARM)=0.000 E(CDIH)=7.087 E(NCS )=0.000 E(NOE )=16.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17650.205 grad(E)=0.741 E(BOND)=577.448 E(ANGL)=241.838 | | E(DIHE)=2241.665 E(IMPR)=83.290 E(VDW )=1525.480 E(ELEC)=-22343.759 | | E(HARM)=0.000 E(CDIH)=7.070 E(NCS )=0.000 E(NOE )=16.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17650.282 grad(E)=0.477 E(BOND)=577.249 E(ANGL)=241.727 | | E(DIHE)=2241.667 E(IMPR)=83.105 E(VDW )=1525.269 E(ELEC)=-22343.165 | | E(HARM)=0.000 E(CDIH)=7.075 E(NCS )=0.000 E(NOE )=16.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17650.698 grad(E)=0.326 E(BOND)=577.301 E(ANGL)=241.672 | | E(DIHE)=2241.625 E(IMPR)=83.109 E(VDW )=1525.614 E(ELEC)=-22343.875 | | E(HARM)=0.000 E(CDIH)=7.105 E(NCS )=0.000 E(NOE )=16.751 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-17650.845 grad(E)=0.444 E(BOND)=577.451 E(ANGL)=241.681 | | E(DIHE)=2241.586 E(IMPR)=83.223 E(VDW )=1525.982 E(ELEC)=-22344.614 | | E(HARM)=0.000 E(CDIH)=7.138 E(NCS )=0.000 E(NOE )=16.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17651.334 grad(E)=0.464 E(BOND)=577.047 E(ANGL)=241.229 | | E(DIHE)=2241.658 E(IMPR)=83.278 E(VDW )=1526.593 E(ELEC)=-22344.980 | | E(HARM)=0.000 E(CDIH)=7.182 E(NCS )=0.000 E(NOE )=16.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17651.334 grad(E)=0.467 E(BOND)=577.045 E(ANGL)=241.226 | | E(DIHE)=2241.659 E(IMPR)=83.280 E(VDW )=1526.597 E(ELEC)=-22344.982 | | E(HARM)=0.000 E(CDIH)=7.182 E(NCS )=0.000 E(NOE )=16.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17651.794 grad(E)=0.555 E(BOND)=576.677 E(ANGL)=240.892 | | E(DIHE)=2241.825 E(IMPR)=83.254 E(VDW )=1527.152 E(ELEC)=-22345.391 | | E(HARM)=0.000 E(CDIH)=7.169 E(NCS )=0.000 E(NOE )=16.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17651.796 grad(E)=0.524 E(BOND)=576.690 E(ANGL)=240.906 | | E(DIHE)=2241.815 E(IMPR)=83.241 E(VDW )=1527.121 E(ELEC)=-22345.368 | | E(HARM)=0.000 E(CDIH)=7.169 E(NCS )=0.000 E(NOE )=16.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17652.129 grad(E)=0.623 E(BOND)=576.644 E(ANGL)=240.892 | | E(DIHE)=2241.840 E(IMPR)=83.388 E(VDW )=1527.602 E(ELEC)=-22346.259 | | E(HARM)=0.000 E(CDIH)=7.158 E(NCS )=0.000 E(NOE )=16.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17652.157 grad(E)=0.473 E(BOND)=576.636 E(ANGL)=240.883 | | E(DIHE)=2241.834 E(IMPR)=83.288 E(VDW )=1527.496 E(ELEC)=-22346.066 | | E(HARM)=0.000 E(CDIH)=7.160 E(NCS )=0.000 E(NOE )=16.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17652.553 grad(E)=0.367 E(BOND)=576.814 E(ANGL)=241.078 | | E(DIHE)=2241.796 E(IMPR)=83.231 E(VDW )=1527.797 E(ELEC)=-22347.036 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=16.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17652.608 grad(E)=0.503 E(BOND)=576.953 E(ANGL)=241.209 | | E(DIHE)=2241.777 E(IMPR)=83.278 E(VDW )=1527.960 E(ELEC)=-22347.552 | | E(HARM)=0.000 E(CDIH)=7.170 E(NCS )=0.000 E(NOE )=16.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17652.906 grad(E)=0.624 E(BOND)=577.077 E(ANGL)=241.335 | | E(DIHE)=2241.809 E(IMPR)=83.240 E(VDW )=1528.418 E(ELEC)=-22348.573 | | E(HARM)=0.000 E(CDIH)=7.193 E(NCS )=0.000 E(NOE )=16.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-17652.945 grad(E)=0.450 E(BOND)=577.026 E(ANGL)=241.292 | | E(DIHE)=2241.800 E(IMPR)=83.172 E(VDW )=1528.301 E(ELEC)=-22348.317 | | E(HARM)=0.000 E(CDIH)=7.187 E(NCS )=0.000 E(NOE )=16.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17653.317 grad(E)=0.335 E(BOND)=576.731 E(ANGL)=241.073 | | E(DIHE)=2241.858 E(IMPR)=83.117 E(VDW )=1528.541 E(ELEC)=-22348.435 | | E(HARM)=0.000 E(CDIH)=7.192 E(NCS )=0.000 E(NOE )=16.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17653.382 grad(E)=0.466 E(BOND)=576.600 E(ANGL)=240.970 | | E(DIHE)=2241.896 E(IMPR)=83.156 E(VDW )=1528.694 E(ELEC)=-22348.507 | | E(HARM)=0.000 E(CDIH)=7.197 E(NCS )=0.000 E(NOE )=16.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17653.601 grad(E)=0.697 E(BOND)=576.408 E(ANGL)=240.723 | | E(DIHE)=2241.961 E(IMPR)=83.292 E(VDW )=1528.980 E(ELEC)=-22348.787 | | E(HARM)=0.000 E(CDIH)=7.190 E(NCS )=0.000 E(NOE )=16.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-17653.673 grad(E)=0.439 E(BOND)=576.448 E(ANGL)=240.790 | | E(DIHE)=2241.938 E(IMPR)=83.145 E(VDW )=1528.883 E(ELEC)=-22348.695 | | E(HARM)=0.000 E(CDIH)=7.192 E(NCS )=0.000 E(NOE )=16.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17654.041 grad(E)=0.298 E(BOND)=576.561 E(ANGL)=240.731 | | E(DIHE)=2241.954 E(IMPR)=83.072 E(VDW )=1528.999 E(ELEC)=-22349.178 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=16.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17654.120 grad(E)=0.404 E(BOND)=576.705 E(ANGL)=240.729 | | E(DIHE)=2241.968 E(IMPR)=83.093 E(VDW )=1529.087 E(ELEC)=-22349.525 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=16.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17654.495 grad(E)=0.479 E(BOND)=577.197 E(ANGL)=240.863 | | E(DIHE)=2241.993 E(IMPR)=83.135 E(VDW )=1529.254 E(ELEC)=-22350.788 | | E(HARM)=0.000 E(CDIH)=7.207 E(NCS )=0.000 E(NOE )=16.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17654.495 grad(E)=0.474 E(BOND)=577.191 E(ANGL)=240.861 | | E(DIHE)=2241.992 E(IMPR)=83.132 E(VDW )=1529.253 E(ELEC)=-22350.776 | | E(HARM)=0.000 E(CDIH)=7.207 E(NCS )=0.000 E(NOE )=16.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17654.797 grad(E)=0.528 E(BOND)=577.638 E(ANGL)=240.833 | | E(DIHE)=2242.084 E(IMPR)=83.256 E(VDW )=1529.430 E(ELEC)=-22351.896 | | E(HARM)=0.000 E(CDIH)=7.190 E(NCS )=0.000 E(NOE )=16.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17654.809 grad(E)=0.435 E(BOND)=577.552 E(ANGL)=240.829 | | E(DIHE)=2242.069 E(IMPR)=83.199 E(VDW )=1529.400 E(ELEC)=-22351.715 | | E(HARM)=0.000 E(CDIH)=7.192 E(NCS )=0.000 E(NOE )=16.664 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17655.141 grad(E)=0.347 E(BOND)=577.503 E(ANGL)=240.643 | | E(DIHE)=2242.149 E(IMPR)=83.178 E(VDW )=1529.527 E(ELEC)=-22351.986 | | E(HARM)=0.000 E(CDIH)=7.154 E(NCS )=0.000 E(NOE )=16.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17655.165 grad(E)=0.443 E(BOND)=577.507 E(ANGL)=240.591 | | E(DIHE)=2242.179 E(IMPR)=83.222 E(VDW )=1529.573 E(ELEC)=-22352.080 | | E(HARM)=0.000 E(CDIH)=7.141 E(NCS )=0.000 E(NOE )=16.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17655.470 grad(E)=0.539 E(BOND)=577.362 E(ANGL)=240.361 | | E(DIHE)=2242.194 E(IMPR)=83.290 E(VDW )=1529.717 E(ELEC)=-22352.241 | | E(HARM)=0.000 E(CDIH)=7.104 E(NCS )=0.000 E(NOE )=16.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17655.476 grad(E)=0.468 E(BOND)=577.371 E(ANGL)=240.383 | | E(DIHE)=2242.192 E(IMPR)=83.254 E(VDW )=1529.698 E(ELEC)=-22352.221 | | E(HARM)=0.000 E(CDIH)=7.108 E(NCS )=0.000 E(NOE )=16.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17655.800 grad(E)=0.387 E(BOND)=577.468 E(ANGL)=240.310 | | E(DIHE)=2242.196 E(IMPR)=83.247 E(VDW )=1529.807 E(ELEC)=-22352.703 | | E(HARM)=0.000 E(CDIH)=7.103 E(NCS )=0.000 E(NOE )=16.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17655.801 grad(E)=0.403 E(BOND)=577.475 E(ANGL)=240.309 | | E(DIHE)=2242.196 E(IMPR)=83.255 E(VDW )=1529.813 E(ELEC)=-22352.724 | | E(HARM)=0.000 E(CDIH)=7.103 E(NCS )=0.000 E(NOE )=16.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17656.116 grad(E)=0.314 E(BOND)=577.573 E(ANGL)=240.440 | | E(DIHE)=2242.264 E(IMPR)=83.154 E(VDW )=1529.887 E(ELEC)=-22353.362 | | E(HARM)=0.000 E(CDIH)=7.133 E(NCS )=0.000 E(NOE )=16.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17656.152 grad(E)=0.419 E(BOND)=577.651 E(ANGL)=240.521 | | E(DIHE)=2242.297 E(IMPR)=83.162 E(VDW )=1529.925 E(ELEC)=-22353.660 | | E(HARM)=0.000 E(CDIH)=7.148 E(NCS )=0.000 E(NOE )=16.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17656.410 grad(E)=0.491 E(BOND)=577.554 E(ANGL)=240.719 | | E(DIHE)=2242.451 E(IMPR)=83.176 E(VDW )=1530.038 E(ELEC)=-22354.355 | | E(HARM)=0.000 E(CDIH)=7.178 E(NCS )=0.000 E(NOE )=16.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17656.429 grad(E)=0.379 E(BOND)=577.560 E(ANGL)=240.669 | | E(DIHE)=2242.418 E(IMPR)=83.126 E(VDW )=1530.014 E(ELEC)=-22354.211 | | E(HARM)=0.000 E(CDIH)=7.172 E(NCS )=0.000 E(NOE )=16.823 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17656.751 grad(E)=0.266 E(BOND)=577.133 E(ANGL)=240.666 | | E(DIHE)=2242.471 E(IMPR)=83.059 E(VDW )=1530.064 E(ELEC)=-22354.143 | | E(HARM)=0.000 E(CDIH)=7.168 E(NCS )=0.000 E(NOE )=16.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-17656.818 grad(E)=0.365 E(BOND)=576.889 E(ANGL)=240.700 | | E(DIHE)=2242.510 E(IMPR)=83.068 E(VDW )=1530.103 E(ELEC)=-22354.092 | | E(HARM)=0.000 E(CDIH)=7.167 E(NCS )=0.000 E(NOE )=16.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.016, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.2)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.2)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 0.000000E+00 (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 24 ========== set-i-atoms 68 GLU HA set-j-atoms 71 VAL HB R= 3.446 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.116 E(NOE)= 0.674 ========== spectrum 1 restraint 35 ========== set-i-atoms 23 GLU HA set-j-atoms 63 LEU HN R= 4.210 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.110 E(NOE)= 0.605 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.044 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.154 E(NOE)= 1.192 ========== spectrum 1 restraint 83 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.069 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.119 E(NOE)= 0.702 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.655 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.135 E(NOE)= 0.915 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.468 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.168 E(NOE)= 1.416 ========== spectrum 1 restraint 211 ========== set-i-atoms 53 ARG HB2 set-j-atoms 65 VAL HN R= 4.926 NOE= 0.00 (- 0.00/+ 4.76) Delta= -0.166 E(NOE)= 1.383 ========== spectrum 1 restraint 267 ========== set-i-atoms 83 GLN HB1 set-j-atoms 95 ILE HB R= 5.294 NOE= 0.00 (- 0.00/+ 5.19) Delta= -0.104 E(NOE)= 0.545 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.407 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.177 E(NOE)= 1.560 ========== spectrum 1 restraint 664 ========== set-i-atoms 81 TYR HN set-j-atoms 96 ILE HA R= 4.631 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.121 E(NOE)= 0.727 ========== spectrum 1 restraint 962 ========== set-i-atoms 17 LYS HG1 17 LYS HG2 set-j-atoms 20 LYS HN R= 5.748 NOE= 0.00 (- 0.00/+ 5.64) Delta= -0.108 E(NOE)= 0.587 ========== spectrum 1 restraint 1176 ========== set-i-atoms 55 LYS HD1 55 LYS HD2 set-j-atoms 64 THR HN R= 6.490 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.110 E(NOE)= 0.605 NOEPRI: RMS diff. = 0.016, #(violat.> 0.1)= 12 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.1)= 12 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 12.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.161318E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.904 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.903879 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 33 C | 34 N ) 1.273 1.329 -0.056 0.788 250.000 ( 62 N | 62 CA ) 1.402 1.458 -0.056 0.790 250.000 ( 62 CA | 62 C ) 1.474 1.525 -0.051 0.653 250.000 ( 61 C | 62 N ) 1.268 1.329 -0.061 0.944 250.000 ( 62 C | 63 N ) 1.279 1.329 -0.050 0.626 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188551E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 14 N | 14 CA | 14 C ) 105.641 111.140 -5.499 2.303 250.000 ( 18 CB | 18 OG | 18 HG ) 101.859 109.497 -7.637 0.888 50.000 ( 23 N | 23 CA | 23 C ) 105.248 111.140 -5.892 2.644 250.000 ( 46 CB | 46 OG | 46 HG ) 104.272 109.497 -5.225 0.416 50.000 ( 48 HH21| 48 NH2 | 48 HH22) 114.923 120.002 -5.079 0.393 50.000 ( 53 CA | 53 CB | 53 HB1 ) 103.880 109.283 -5.403 0.445 50.000 ( 53 CA | 53 CB | 53 HB2 ) 115.771 109.283 6.488 0.641 50.000 ( 53 HB1 | 53 CB | 53 HB2 ) 104.040 109.407 -5.367 0.439 50.000 ( 56 CD | 56 CE | 56 HE2 ) 114.189 108.724 5.465 0.455 50.000 ( 56 CE | 56 NZ | 56 HZ1 ) 115.051 109.469 5.581 0.474 50.000 ( 57 HH11| 57 NH1 | 57 HH12) 113.454 120.002 -6.547 0.653 50.000 ( 62 N | 62 CA | 62 C ) 104.361 111.140 -6.779 3.500 250.000 ( 63 HN | 63 N | 63 CA ) 124.777 119.237 5.540 0.468 50.000 ( 63 N | 63 CA | 63 C ) 103.624 111.140 -7.516 4.302 250.000 ( 62 C | 63 N | 63 CA ) 116.473 121.654 -5.181 2.044 250.000 ( 72 N | 72 CA | 72 HA ) 102.620 108.051 -5.431 0.449 50.000 ( 72 HA | 72 CA | 72 C ) 103.439 108.991 -5.553 0.470 50.000 ( 85 N | 85 CA | 85 C ) 106.064 111.140 -5.075 1.962 250.000 ( 87 N | 87 CA | 87 C ) 105.690 111.140 -5.450 2.262 250.000 ( 88 HH11| 88 NH1 | 88 HH12) 113.717 120.002 -6.285 0.602 50.000 ( 88 CZ | 88 NH2 | 88 HH22) 125.387 119.999 5.388 0.442 50.000 ( 88 HH21| 88 NH2 | 88 HH22) 114.635 120.002 -5.366 0.439 50.000 ( 89 HN | 89 N | 89 CA ) 112.711 119.237 -6.526 0.649 50.000 ( 89 N | 89 CA | 89 C ) 104.430 111.140 -6.710 3.429 250.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.426 120.002 -5.575 0.473 50.000 ( 98 N | 98 CA | 98 C ) 106.823 112.500 -5.677 2.454 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 26 RMS deviation= 1.103 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10336 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 26.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 14 CA | 14 C | 15 N | 15 CA ) -171.972 180.000 -8.028 1.963 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -172.269 180.000 -7.731 1.821 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 169.676 180.000 10.324 3.247 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) 168.655 180.000 11.345 3.921 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 172.306 180.000 7.694 1.803 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 169.793 180.000 10.207 3.173 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -174.098 180.000 -5.902 1.061 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.017 180.000 5.983 1.090 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -173.747 180.000 -6.253 1.191 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 174.285 180.000 5.715 0.995 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 171.088 180.000 8.912 2.420 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 169.786 180.000 10.214 3.178 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 173.088 180.000 6.912 1.455 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -168.987 180.000 -11.013 3.695 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -168.577 180.000 -11.423 3.974 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -174.828 180.000 -5.172 0.815 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.830 180.000 6.170 1.159 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 172.233 180.000 7.767 1.838 100.000 0 ( 83 CA | 83 C | 84 N | 84 CA ) 173.014 180.000 6.986 1.487 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -173.276 180.000 -6.724 1.377 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 168.670 180.000 11.330 3.911 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) -174.122 180.000 -5.878 1.053 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.603 180.000 5.397 0.887 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -173.569 180.000 -6.431 1.260 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.158 180.000 5.842 1.040 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 25 RMS deviation= 1.564 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.56368 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 25.0000 (real) X-PLOR> X-PLOR> if ($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 4917 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4917 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 178399 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3723.491 grad(E)=2.620 E(BOND)=57.542 E(ANGL)=199.472 | | E(DIHE)=448.502 E(IMPR)=83.068 E(VDW )=-468.789 E(ELEC)=-4067.290 | | E(HARM)=0.000 E(CDIH)=7.167 E(NCS )=0.000 E(NOE )=16.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4917 ASSFIL: file /u/volkman/at1g16640/9valid/9/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= 4917 current= 0 HEAP: maximum use= 2344149 current use= 822672 X-PLOR: total CPU time= 903.4400 s X-PLOR: entry time at 09:23:12 28-Dec-04 X-PLOR: exit time at 09:38:15 28-Dec-04