XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 09:06:07 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_10.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_10.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_10.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_10.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/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_10.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 5944.78 COOR>REMARK E-NOE_restraints: 30.0886 COOR>REMARK E-CDIH_restraints: 3.39499 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.156497E-02 COOR>REMARK RMS-CDIH_restraints: 0.622079 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 1 5 15 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:57:08 created by user: COOR>ATOM 1 HA MET 1 1.381 -0.154 -2.060 1.00 0.00 COOR>ATOM 2 CB MET 1 2.772 1.350 -1.421 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:31:59 $ X-PLOR>!$RCSfile: waterrefine10.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 46.799000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.914000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 22.173000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -14.043000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 20.061000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -25.345000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1719(MAXA= 36000) NBOND= 1729(MAXB= 36000) NTHETA= 3078(MAXT= 36000) NGRP= 118(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2367(MAXA= 36000) NBOND= 2161(MAXB= 36000) NTHETA= 3294(MAXT= 36000) NGRP= 334(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1746(MAXA= 36000) NBOND= 1747(MAXB= 36000) NTHETA= 3087(MAXT= 36000) NGRP= 127(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2394(MAXA= 36000) NBOND= 2179(MAXB= 36000) NTHETA= 3303(MAXT= 36000) NGRP= 343(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1746(MAXA= 36000) NBOND= 1747(MAXB= 36000) NTHETA= 3087(MAXT= 36000) NGRP= 127(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2394(MAXA= 36000) NBOND= 2179(MAXB= 36000) NTHETA= 3303(MAXT= 36000) NGRP= 343(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1746(MAXA= 36000) NBOND= 1747(MAXB= 36000) NTHETA= 3087(MAXT= 36000) NGRP= 127(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2394(MAXA= 36000) NBOND= 2179(MAXB= 36000) NTHETA= 3303(MAXT= 36000) NGRP= 343(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1893(MAXA= 36000) NBOND= 1845(MAXB= 36000) NTHETA= 3136(MAXT= 36000) NGRP= 176(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2541(MAXA= 36000) NBOND= 2277(MAXB= 36000) NTHETA= 3352(MAXT= 36000) NGRP= 392(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1995(MAXA= 36000) NBOND= 1913(MAXB= 36000) NTHETA= 3170(MAXT= 36000) NGRP= 210(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2643(MAXA= 36000) NBOND= 2345(MAXB= 36000) NTHETA= 3386(MAXT= 36000) NGRP= 426(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1995(MAXA= 36000) NBOND= 1913(MAXB= 36000) NTHETA= 3170(MAXT= 36000) NGRP= 210(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2643(MAXA= 36000) NBOND= 2345(MAXB= 36000) NTHETA= 3386(MAXT= 36000) NGRP= 426(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1995(MAXA= 36000) NBOND= 1913(MAXB= 36000) NTHETA= 3170(MAXT= 36000) NGRP= 210(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2643(MAXA= 36000) NBOND= 2345(MAXB= 36000) NTHETA= 3386(MAXT= 36000) NGRP= 426(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1998(MAXA= 36000) NBOND= 1915(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 211(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2646(MAXA= 36000) NBOND= 2347(MAXB= 36000) NTHETA= 3387(MAXT= 36000) NGRP= 427(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1998(MAXA= 36000) NBOND= 1915(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 211(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2646(MAXA= 36000) NBOND= 2347(MAXB= 36000) NTHETA= 3387(MAXT= 36000) NGRP= 427(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1998(MAXA= 36000) NBOND= 1915(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 211(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2646(MAXA= 36000) NBOND= 2347(MAXB= 36000) NTHETA= 3387(MAXT= 36000) NGRP= 427(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1998(MAXA= 36000) NBOND= 1915(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 211(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2646(MAXA= 36000) NBOND= 2347(MAXB= 36000) NTHETA= 3387(MAXT= 36000) NGRP= 427(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1998(MAXA= 36000) NBOND= 1915(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 211(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2646(MAXA= 36000) NBOND= 2347(MAXB= 36000) NTHETA= 3387(MAXT= 36000) NGRP= 427(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1998(MAXA= 36000) NBOND= 1915(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 211(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2646(MAXA= 36000) NBOND= 2347(MAXB= 36000) NTHETA= 3387(MAXT= 36000) NGRP= 427(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1998(MAXA= 36000) NBOND= 1915(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 211(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2646(MAXA= 36000) NBOND= 2347(MAXB= 36000) NTHETA= 3387(MAXT= 36000) NGRP= 427(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 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= 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= 2262(MAXA= 36000) NBOND= 2091(MAXB= 36000) NTHETA= 3259(MAXT= 36000) NGRP= 299(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2262(MAXA= 36000) NBOND= 2091(MAXB= 36000) NTHETA= 3259(MAXT= 36000) NGRP= 299(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2334(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3283(MAXT= 36000) NGRP= 323(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2982(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 3499(MAXT= 36000) NGRP= 539(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2523(MAXA= 36000) NBOND= 2265(MAXB= 36000) NTHETA= 3346(MAXT= 36000) NGRP= 386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3171(MAXA= 36000) NBOND= 2697(MAXB= 36000) NTHETA= 3562(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2697(MAXA= 36000) NBOND= 2381(MAXB= 36000) NTHETA= 3404(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3345(MAXA= 36000) NBOND= 2813(MAXB= 36000) NTHETA= 3620(MAXT= 36000) NGRP= 660(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2751(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3422(MAXT= 36000) NGRP= 462(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3399(MAXA= 36000) NBOND= 2849(MAXB= 36000) NTHETA= 3638(MAXT= 36000) NGRP= 678(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2763(MAXA= 36000) NBOND= 2425(MAXB= 36000) NTHETA= 3426(MAXT= 36000) NGRP= 466(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3411(MAXA= 36000) NBOND= 2857(MAXB= 36000) NTHETA= 3642(MAXT= 36000) NGRP= 682(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2886(MAXA= 36000) NBOND= 2507(MAXB= 36000) NTHETA= 3467(MAXT= 36000) NGRP= 507(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3534(MAXA= 36000) NBOND= 2939(MAXB= 36000) NTHETA= 3683(MAXT= 36000) NGRP= 723(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3084(MAXA= 36000) NBOND= 2639(MAXB= 36000) NTHETA= 3533(MAXT= 36000) NGRP= 573(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3732(MAXA= 36000) NBOND= 3071(MAXB= 36000) NTHETA= 3749(MAXT= 36000) NGRP= 789(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3093(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3536(MAXT= 36000) NGRP= 576(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3741(MAXA= 36000) NBOND= 3077(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 792(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3093(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3536(MAXT= 36000) NGRP= 576(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3741(MAXA= 36000) NBOND= 3077(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 792(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3093(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3536(MAXT= 36000) NGRP= 576(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3741(MAXA= 36000) NBOND= 3077(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 792(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3093(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3536(MAXT= 36000) NGRP= 576(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3741(MAXA= 36000) NBOND= 3077(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 792(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3093(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3536(MAXT= 36000) NGRP= 576(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3741(MAXA= 36000) NBOND= 3077(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 792(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3174(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 3563(MAXT= 36000) NGRP= 603(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3822(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 3779(MAXT= 36000) NGRP= 819(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3390(MAXA= 36000) NBOND= 2843(MAXB= 36000) NTHETA= 3635(MAXT= 36000) NGRP= 675(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4038(MAXA= 36000) NBOND= 3275(MAXB= 36000) NTHETA= 3851(MAXT= 36000) NGRP= 891(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3510(MAXA= 36000) NBOND= 2923(MAXB= 36000) NTHETA= 3675(MAXT= 36000) NGRP= 715(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4158(MAXA= 36000) NBOND= 3355(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 931(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3510(MAXA= 36000) NBOND= 2923(MAXB= 36000) NTHETA= 3675(MAXT= 36000) NGRP= 715(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4158(MAXA= 36000) NBOND= 3355(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 931(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3750(MAXA= 36000) NBOND= 3083(MAXB= 36000) NTHETA= 3755(MAXT= 36000) NGRP= 795(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4398(MAXA= 36000) NBOND= 3515(MAXB= 36000) NTHETA= 3971(MAXT= 36000) NGRP= 1011(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3798(MAXA= 36000) NBOND= 3115(MAXB= 36000) NTHETA= 3771(MAXT= 36000) NGRP= 811(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4446(MAXA= 36000) NBOND= 3547(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 1027(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3960(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 865(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4017(MAXA= 36000) NBOND= 3261(MAXB= 36000) NTHETA= 3844(MAXT= 36000) NGRP= 884(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4665(MAXA= 36000) NBOND= 3693(MAXB= 36000) NTHETA= 4060(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4047(MAXA= 36000) NBOND= 3281(MAXB= 36000) NTHETA= 3854(MAXT= 36000) NGRP= 894(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4695(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1110(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4221(MAXA= 36000) NBOND= 3397(MAXB= 36000) NTHETA= 3912(MAXT= 36000) NGRP= 952(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4869(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4128(MAXT= 36000) NGRP= 1168(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4401(MAXA= 36000) NBOND= 3517(MAXB= 36000) NTHETA= 3972(MAXT= 36000) NGRP= 1012(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5049(MAXA= 36000) NBOND= 3949(MAXB= 36000) NTHETA= 4188(MAXT= 36000) NGRP= 1228(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4416(MAXA= 36000) NBOND= 3527(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 1017(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5064(MAXA= 36000) NBOND= 3959(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 1233(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4416(MAXA= 36000) NBOND= 3527(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 1017(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5064(MAXA= 36000) NBOND= 3959(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 1233(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4416(MAXA= 36000) NBOND= 3527(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 1017(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5064(MAXA= 36000) NBOND= 3959(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 1233(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4416(MAXA= 36000) NBOND= 3527(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 1017(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5064(MAXA= 36000) NBOND= 3959(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 1233(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4416(MAXA= 36000) NBOND= 3527(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 1017(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5064(MAXA= 36000) NBOND= 3959(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 1233(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4416(MAXA= 36000) NBOND= 3527(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 1017(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5064(MAXA= 36000) NBOND= 3959(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 1233(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4431(MAXA= 36000) NBOND= 3537(MAXB= 36000) NTHETA= 3982(MAXT= 36000) NGRP= 1022(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5079(MAXA= 36000) NBOND= 3969(MAXB= 36000) NTHETA= 4198(MAXT= 36000) NGRP= 1238(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4434(MAXA= 36000) NBOND= 3539(MAXB= 36000) NTHETA= 3983(MAXT= 36000) NGRP= 1023(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5082(MAXA= 36000) NBOND= 3971(MAXB= 36000) NTHETA= 4199(MAXT= 36000) NGRP= 1239(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4434(MAXA= 36000) NBOND= 3539(MAXB= 36000) NTHETA= 3983(MAXT= 36000) NGRP= 1023(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5082(MAXA= 36000) NBOND= 3971(MAXB= 36000) NTHETA= 4199(MAXT= 36000) NGRP= 1239(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4458(MAXA= 36000) NBOND= 3555(MAXB= 36000) NTHETA= 3991(MAXT= 36000) NGRP= 1031(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5106(MAXA= 36000) NBOND= 3987(MAXB= 36000) NTHETA= 4207(MAXT= 36000) NGRP= 1247(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4617(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4044(MAXT= 36000) NGRP= 1084(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5265(MAXA= 36000) NBOND= 4093(MAXB= 36000) NTHETA= 4260(MAXT= 36000) NGRP= 1300(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4680(MAXA= 36000) NBOND= 3703(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 1105(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5328(MAXA= 36000) NBOND= 4135(MAXB= 36000) NTHETA= 4281(MAXT= 36000) NGRP= 1321(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4680(MAXA= 36000) NBOND= 3703(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 1105(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5328(MAXA= 36000) NBOND= 4135(MAXB= 36000) NTHETA= 4281(MAXT= 36000) NGRP= 1321(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4680(MAXA= 36000) NBOND= 3703(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 1105(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5328(MAXA= 36000) NBOND= 4135(MAXB= 36000) NTHETA= 4281(MAXT= 36000) NGRP= 1321(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4737(MAXA= 36000) NBOND= 3741(MAXB= 36000) NTHETA= 4084(MAXT= 36000) NGRP= 1124(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5385(MAXA= 36000) NBOND= 4173(MAXB= 36000) NTHETA= 4300(MAXT= 36000) NGRP= 1340(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4743(MAXA= 36000) NBOND= 3745(MAXB= 36000) NTHETA= 4086(MAXT= 36000) NGRP= 1126(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5391(MAXA= 36000) NBOND= 4177(MAXB= 36000) NTHETA= 4302(MAXT= 36000) NGRP= 1342(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4743(MAXA= 36000) NBOND= 3745(MAXB= 36000) NTHETA= 4086(MAXT= 36000) NGRP= 1126(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5391(MAXA= 36000) NBOND= 4177(MAXB= 36000) NTHETA= 4302(MAXT= 36000) NGRP= 1342(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4743(MAXA= 36000) NBOND= 3745(MAXB= 36000) NTHETA= 4086(MAXT= 36000) NGRP= 1126(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5391(MAXA= 36000) NBOND= 4177(MAXB= 36000) NTHETA= 4302(MAXT= 36000) NGRP= 1342(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4743(MAXA= 36000) NBOND= 3745(MAXB= 36000) NTHETA= 4086(MAXT= 36000) NGRP= 1126(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5391(MAXA= 36000) NBOND= 4177(MAXB= 36000) NTHETA= 4302(MAXT= 36000) NGRP= 1342(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4743(MAXA= 36000) NBOND= 3745(MAXB= 36000) NTHETA= 4086(MAXT= 36000) NGRP= 1126(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5391(MAXA= 36000) NBOND= 4177(MAXB= 36000) NTHETA= 4302(MAXT= 36000) NGRP= 1342(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4743(MAXA= 36000) NBOND= 3745(MAXB= 36000) NTHETA= 4086(MAXT= 36000) NGRP= 1126(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= 4743(MAXA= 36000) NBOND= 3745(MAXB= 36000) NTHETA= 4086(MAXT= 36000) NGRP= 1126(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 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 3 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 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 4743 SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN: 2 atoms have been selected out of 4743 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 4743 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4743 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 4743 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4743 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4743 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4743 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3066 atoms have been selected out of 4743 SELRPN: 3066 atoms have been selected out of 4743 SELRPN: 3066 atoms have been selected out of 4743 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4743 SELRPN: 1677 atoms have been selected out of 4743 SELRPN: 1677 atoms have been selected out of 4743 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 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 4743 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9198 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12463 exclusions, 4287 interactions(1-4) and 8176 GB exclusions NBONDS: found 459883 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8178.364 grad(E)=17.441 E(BOND)=250.383 E(ANGL)=285.406 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1072.410 E(ELEC)=-10546.220 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8265.170 grad(E)=16.414 E(BOND)=255.776 E(ANGL)=293.230 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1063.875 E(ELEC)=-10637.708 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8368.624 grad(E)=16.184 E(BOND)=328.989 E(ANGL)=397.286 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1040.980 E(ELEC)=-10895.534 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8511.743 grad(E)=15.461 E(BOND)=435.638 E(ANGL)=332.142 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1022.450 E(ELEC)=-11061.628 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8573.187 grad(E)=15.677 E(BOND)=633.813 E(ANGL)=292.984 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1002.291 E(ELEC)=-11261.932 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8772.972 grad(E)=15.426 E(BOND)=668.559 E(ANGL)=295.788 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1004.478 E(ELEC)=-11501.454 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8898.992 grad(E)=16.571 E(BOND)=924.304 E(ANGL)=315.712 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1020.971 E(ELEC)=-11919.635 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9208.024 grad(E)=18.443 E(BOND)=792.658 E(ANGL)=367.518 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1062.779 E(ELEC)=-12190.636 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-9208.984 grad(E)=18.112 E(BOND)=793.476 E(ANGL)=355.416 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1059.316 E(ELEC)=-12176.847 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9555.568 grad(E)=16.658 E(BOND)=751.717 E(ANGL)=343.946 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1095.100 E(ELEC)=-12505.987 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9555.571 grad(E)=16.667 E(BOND)=751.917 E(ANGL)=344.477 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1095.268 E(ELEC)=-12506.890 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9679.144 grad(E)=15.990 E(BOND)=547.840 E(ANGL)=329.919 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1087.309 E(ELEC)=-12403.867 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9687.871 grad(E)=15.449 E(BOND)=577.536 E(ANGL)=311.513 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1088.564 E(ELEC)=-12425.139 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9746.347 grad(E)=15.164 E(BOND)=507.655 E(ANGL)=296.016 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1087.932 E(ELEC)=-12397.606 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9762.186 grad(E)=15.434 E(BOND)=464.575 E(ANGL)=299.849 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1087.749 E(ELEC)=-12374.015 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9819.941 grad(E)=15.697 E(BOND)=409.917 E(ANGL)=375.672 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1078.449 E(ELEC)=-12443.635 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9822.584 grad(E)=15.432 E(BOND)=416.987 E(ANGL)=352.570 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1079.828 E(ELEC)=-12431.626 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9917.433 grad(E)=15.339 E(BOND)=383.514 E(ANGL)=350.085 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1075.893 E(ELEC)=-12486.582 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459979 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10004.800 grad(E)=16.157 E(BOND)=409.825 E(ANGL)=358.821 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1077.353 E(ELEC)=-12610.455 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10161.159 grad(E)=16.779 E(BOND)=558.034 E(ANGL)=338.043 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1063.455 E(ELEC)=-12880.348 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-10164.334 grad(E)=16.457 E(BOND)=530.430 E(ANGL)=328.889 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1063.614 E(ELEC)=-12846.923 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10281.753 grad(E)=15.561 E(BOND)=713.993 E(ANGL)=309.841 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1037.303 E(ELEC)=-13102.546 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-10291.058 grad(E)=15.234 E(BOND)=657.829 E(ANGL)=297.793 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1041.838 E(ELEC)=-13048.173 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-10330.397 grad(E)=15.070 E(BOND)=618.643 E(ANGL)=300.636 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1038.314 E(ELEC)=-13047.645 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-10344.523 grad(E)=15.241 E(BOND)=596.986 E(ANGL)=311.163 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1034.863 E(ELEC)=-13047.191 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10398.231 grad(E)=15.485 E(BOND)=484.368 E(ANGL)=310.052 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1040.675 E(ELEC)=-12992.982 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-10398.232 grad(E)=15.481 E(BOND)=484.680 E(ANGL)=309.949 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1040.650 E(ELEC)=-12993.166 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10478.676 grad(E)=15.217 E(BOND)=456.019 E(ANGL)=315.506 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1059.211 E(ELEC)=-13069.069 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-10500.047 grad(E)=15.528 E(BOND)=460.689 E(ANGL)=338.818 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1082.323 E(ELEC)=-13141.533 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-10544.944 grad(E)=16.463 E(BOND)=474.006 E(ANGL)=347.281 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1108.046 E(ELEC)=-13233.932 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-10561.679 grad(E)=15.466 E(BOND)=462.321 E(ANGL)=318.653 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1097.051 E(ELEC)=-13199.361 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-10645.649 grad(E)=15.096 E(BOND)=530.108 E(ANGL)=302.642 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1121.187 E(ELEC)=-13359.242 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-10648.553 grad(E)=15.237 E(BOND)=554.862 E(ANGL)=306.382 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1127.970 E(ELEC)=-13397.423 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460375 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-10701.935 grad(E)=15.201 E(BOND)=622.394 E(ANGL)=311.683 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1147.953 E(ELEC)=-13543.620 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-10706.490 grad(E)=15.354 E(BOND)=658.138 E(ANGL)=318.924 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1157.384 E(ELEC)=-13600.592 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-10777.626 grad(E)=15.363 E(BOND)=584.553 E(ANGL)=298.787 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1186.239 E(ELEC)=-13606.860 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-10780.010 grad(E)=15.590 E(BOND)=572.650 E(ANGL)=302.363 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1193.627 E(ELEC)=-13608.305 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-10871.339 grad(E)=15.198 E(BOND)=464.762 E(ANGL)=303.221 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1212.272 E(ELEC)=-13611.249 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-10876.994 grad(E)=15.279 E(BOND)=445.980 E(ANGL)=310.180 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1219.280 E(ELEC)=-13612.089 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-10914.654 grad(E)=15.745 E(BOND)=488.648 E(ANGL)=373.155 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1212.336 E(ELEC)=-13748.449 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4743 X-PLOR> vector do (refx=x) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (refy=y) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (refz=z) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1871 atoms have been selected out of 4743 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4743 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4743 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4743 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4743 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4743 SELRPN: 0 atoms have been selected out of 4743 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14229 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12463 exclusions, 4287 interactions(1-4) and 8176 GB exclusions NBONDS: found 460571 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 =-10914.654 grad(E)=15.745 E(BOND)=488.648 E(ANGL)=373.155 | | E(DIHE)=676.399 E(IMPR)=49.773 E(VDW )=1212.336 E(ELEC)=-13748.449 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=30.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10930.232 grad(E)=15.412 E(BOND)=477.942 E(ANGL)=369.975 | | E(DIHE)=676.343 E(IMPR)=49.646 E(VDW )=1210.086 E(ELEC)=-13747.622 | | E(HARM)=0.001 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=30.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11055.397 grad(E)=12.498 E(BOND)=393.918 E(ANGL)=343.532 | | E(DIHE)=675.841 E(IMPR)=48.593 E(VDW )=1190.188 E(ELEC)=-13740.176 | | E(HARM)=0.058 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=29.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11286.436 grad(E)=7.293 E(BOND)=281.686 E(ANGL)=275.809 | | E(DIHE)=673.802 E(IMPR)=46.125 E(VDW )=1114.405 E(ELEC)=-13709.462 | | E(HARM)=1.294 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=27.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11419.329 grad(E)=5.431 E(BOND)=261.561 E(ANGL)=253.413 | | E(DIHE)=672.434 E(IMPR)=43.577 E(VDW )=1053.146 E(ELEC)=-13732.447 | | E(HARM)=1.996 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=24.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-11529.266 grad(E)=7.829 E(BOND)=327.418 E(ANGL)=229.660 | | E(DIHE)=669.795 E(IMPR)=44.254 E(VDW )=950.364 E(ELEC)=-13778.472 | | E(HARM)=5.139 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=20.263 | | 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= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-11745.139 grad(E)=7.402 E(BOND)=411.144 E(ANGL)=217.305 | | E(DIHE)=665.930 E(IMPR)=71.679 E(VDW )=820.092 E(ELEC)=-13964.330 | | E(HARM)=15.228 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=13.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11747.043 grad(E)=6.664 E(BOND)=392.498 E(ANGL)=212.265 | | E(DIHE)=666.232 E(IMPR)=69.104 E(VDW )=829.212 E(ELEC)=-13948.353 | | E(HARM)=14.039 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=13.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-11870.141 grad(E)=6.525 E(BOND)=399.144 E(ANGL)=212.998 | | E(DIHE)=662.516 E(IMPR)=80.105 E(VDW )=749.355 E(ELEC)=-14014.863 | | E(HARM)=25.888 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=10.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-11872.322 grad(E)=5.891 E(BOND)=385.723 E(ANGL)=210.795 | | E(DIHE)=662.916 E(IMPR)=78.767 E(VDW )=757.501 E(ELEC)=-14007.195 | | E(HARM)=24.244 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=10.476 | | 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= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-11967.306 grad(E)=5.519 E(BOND)=324.846 E(ANGL)=191.403 | | E(DIHE)=660.220 E(IMPR)=84.806 E(VDW )=705.984 E(ELEC)=-13981.166 | | E(HARM)=34.254 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=8.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11968.675 grad(E)=4.889 E(BOND)=323.588 E(ANGL)=190.535 | | E(DIHE)=660.491 E(IMPR)=84.070 E(VDW )=711.056 E(ELEC)=-13983.970 | | E(HARM)=33.053 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=9.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12063.502 grad(E)=3.295 E(BOND)=297.107 E(ANGL)=203.796 | | E(DIHE)=659.027 E(IMPR)=88.933 E(VDW )=672.853 E(ELEC)=-14041.453 | | E(HARM)=44.918 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=8.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12083.739 grad(E)=4.488 E(BOND)=304.481 E(ANGL)=226.761 | | E(DIHE)=658.131 E(IMPR)=93.439 E(VDW )=649.163 E(ELEC)=-14082.776 | | E(HARM)=55.275 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=7.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-12140.480 grad(E)=6.025 E(BOND)=302.476 E(ANGL)=251.822 | | E(DIHE)=656.427 E(IMPR)=106.752 E(VDW )=604.165 E(ELEC)=-14153.843 | | E(HARM)=80.283 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=7.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0002 ----------------------- | Etotal =-12152.237 grad(E)=4.085 E(BOND)=282.480 E(ANGL)=239.819 | | E(DIHE)=656.885 E(IMPR)=102.385 E(VDW )=616.116 E(ELEC)=-14133.293 | | E(HARM)=72.274 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=7.394 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12220.228 grad(E)=3.339 E(BOND)=261.419 E(ANGL)=219.550 | | E(DIHE)=656.053 E(IMPR)=103.115 E(VDW )=594.358 E(ELEC)=-14147.850 | | E(HARM)=83.465 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=7.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-12222.513 grad(E)=3.995 E(BOND)=265.083 E(ANGL)=218.121 | | E(DIHE)=655.884 E(IMPR)=103.545 E(VDW )=589.935 E(ELEC)=-14150.991 | | E(HARM)=86.218 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=7.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12296.600 grad(E)=3.406 E(BOND)=288.398 E(ANGL)=218.468 | | E(DIHE)=655.709 E(IMPR)=105.668 E(VDW )=569.873 E(ELEC)=-14247.487 | | E(HARM)=102.174 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=7.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-12297.710 grad(E)=3.849 E(BOND)=297.209 E(ANGL)=221.150 | | E(DIHE)=655.706 E(IMPR)=106.125 E(VDW )=567.419 E(ELEC)=-14260.825 | | E(HARM)=104.670 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=7.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0007 ----------------------- | Etotal =-12355.946 grad(E)=4.202 E(BOND)=314.895 E(ANGL)=217.658 | | E(DIHE)=655.495 E(IMPR)=106.138 E(VDW )=551.881 E(ELEC)=-14338.285 | | E(HARM)=124.995 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=9.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-12357.533 grad(E)=3.575 E(BOND)=305.900 E(ANGL)=215.827 | | E(DIHE)=655.502 E(IMPR)=105.983 E(VDW )=553.757 E(ELEC)=-14327.437 | | E(HARM)=121.843 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=9.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12408.355 grad(E)=3.583 E(BOND)=313.233 E(ANGL)=205.140 | | E(DIHE)=655.386 E(IMPR)=102.515 E(VDW )=548.364 E(ELEC)=-14381.373 | | E(HARM)=136.810 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=10.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.400 grad(E)=3.478 E(BOND)=311.946 E(ANGL)=205.150 | | E(DIHE)=655.386 E(IMPR)=102.591 E(VDW )=548.476 E(ELEC)=-14379.817 | | E(HARM)=136.336 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=10.124 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12460.622 grad(E)=3.270 E(BOND)=323.770 E(ANGL)=209.491 | | E(DIHE)=655.028 E(IMPR)=103.515 E(VDW )=544.273 E(ELEC)=-14464.456 | | E(HARM)=155.311 E(CDIH)=1.580 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-12461.504 grad(E)=3.691 E(BOND)=330.134 E(ANGL)=211.717 | | E(DIHE)=654.986 E(IMPR)=103.733 E(VDW )=543.879 E(ELEC)=-14477.013 | | E(HARM)=158.374 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=10.996 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12515.427 grad(E)=3.389 E(BOND)=319.783 E(ANGL)=205.975 | | E(DIHE)=654.145 E(IMPR)=104.058 E(VDW )=536.160 E(ELEC)=-14535.294 | | E(HARM)=186.546 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=11.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12515.442 grad(E)=3.438 E(BOND)=320.176 E(ANGL)=206.102 | | E(DIHE)=654.133 E(IMPR)=104.075 E(VDW )=536.064 E(ELEC)=-14536.282 | | E(HARM)=187.062 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=11.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12556.066 grad(E)=3.369 E(BOND)=303.219 E(ANGL)=217.460 | | E(DIHE)=652.888 E(IMPR)=103.348 E(VDW )=527.231 E(ELEC)=-14589.708 | | E(HARM)=214.796 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=11.776 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-12556.681 grad(E)=3.016 E(BOND)=301.494 E(ANGL)=215.271 | | E(DIHE)=653.014 E(IMPR)=103.379 E(VDW )=528.025 E(ELEC)=-14583.884 | | E(HARM)=211.607 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=11.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12583.498 grad(E)=2.937 E(BOND)=300.059 E(ANGL)=233.432 | | E(DIHE)=651.966 E(IMPR)=103.950 E(VDW )=523.209 E(ELEC)=-14643.208 | | E(HARM)=233.151 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=11.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12583.657 grad(E)=2.755 E(BOND)=298.688 E(ANGL)=231.760 | | E(DIHE)=652.037 E(IMPR)=103.893 E(VDW )=523.489 E(ELEC)=-14638.977 | | E(HARM)=231.553 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=11.861 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-12615.969 grad(E)=2.326 E(BOND)=287.575 E(ANGL)=230.990 | | E(DIHE)=650.962 E(IMPR)=102.901 E(VDW )=521.521 E(ELEC)=-14670.128 | | E(HARM)=246.515 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=11.996 | | 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= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-12619.118 grad(E)=3.071 E(BOND)=290.073 E(ANGL)=232.772 | | E(DIHE)=650.528 E(IMPR)=102.606 E(VDW )=521.012 E(ELEC)=-14683.341 | | E(HARM)=253.195 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=12.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-12658.295 grad(E)=2.749 E(BOND)=289.897 E(ANGL)=235.795 | | E(DIHE)=648.945 E(IMPR)=100.292 E(VDW )=520.889 E(ELEC)=-14740.856 | | E(HARM)=272.755 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=12.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-12658.734 grad(E)=3.057 E(BOND)=292.735 E(ANGL)=237.017 | | E(DIHE)=648.767 E(IMPR)=100.085 E(VDW )=521.002 E(ELEC)=-14747.653 | | E(HARM)=275.212 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=12.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12700.112 grad(E)=2.962 E(BOND)=306.895 E(ANGL)=246.069 | | E(DIHE)=647.190 E(IMPR)=97.085 E(VDW )=525.901 E(ELEC)=-14833.725 | | E(HARM)=296.177 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=13.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12700.273 grad(E)=3.154 E(BOND)=309.549 E(ANGL)=247.292 | | E(DIHE)=647.090 E(IMPR)=96.921 E(VDW )=526.302 E(ELEC)=-14839.484 | | E(HARM)=297.682 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=13.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-12741.809 grad(E)=3.022 E(BOND)=310.505 E(ANGL)=242.452 | | E(DIHE)=645.861 E(IMPR)=91.964 E(VDW )=537.534 E(ELEC)=-14902.088 | | E(HARM)=317.019 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=13.632 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12741.810 grad(E)=3.032 E(BOND)=310.600 E(ANGL)=242.471 | | E(DIHE)=645.857 E(IMPR)=91.949 E(VDW )=537.577 E(ELEC)=-14902.303 | | E(HARM)=317.091 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=13.634 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14229 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13058.901 grad(E)=3.050 E(BOND)=310.600 E(ANGL)=242.471 | | E(DIHE)=645.857 E(IMPR)=91.949 E(VDW )=537.577 E(ELEC)=-14902.303 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=13.634 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13067.581 grad(E)=2.313 E(BOND)=305.478 E(ANGL)=241.305 | | E(DIHE)=645.699 E(IMPR)=92.098 E(VDW )=537.431 E(ELEC)=-14904.331 | | E(HARM)=0.006 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=13.571 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13077.853 grad(E)=2.097 E(BOND)=302.921 E(ANGL)=239.899 | | E(DIHE)=645.262 E(IMPR)=92.523 E(VDW )=537.060 E(ELEC)=-14909.991 | | E(HARM)=0.080 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=13.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13091.975 grad(E)=1.548 E(BOND)=297.015 E(ANGL)=233.969 | | E(DIHE)=645.081 E(IMPR)=92.704 E(VDW )=537.584 E(ELEC)=-14912.437 | | E(HARM)=0.174 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=13.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13098.777 grad(E)=2.271 E(BOND)=297.979 E(ANGL)=228.242 | | E(DIHE)=644.854 E(IMPR)=93.027 E(VDW )=538.384 E(ELEC)=-14915.712 | | E(HARM)=0.434 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=12.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13120.598 grad(E)=2.282 E(BOND)=290.452 E(ANGL)=218.999 | | E(DIHE)=644.813 E(IMPR)=93.406 E(VDW )=540.977 E(ELEC)=-14925.151 | | E(HARM)=1.306 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=12.219 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-13120.630 grad(E)=2.371 E(BOND)=290.673 E(ANGL)=218.870 | | E(DIHE)=644.813 E(IMPR)=93.433 E(VDW )=541.092 E(ELEC)=-14925.531 | | E(HARM)=1.355 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=12.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13142.403 grad(E)=2.155 E(BOND)=294.401 E(ANGL)=221.058 | | E(DIHE)=644.496 E(IMPR)=94.273 E(VDW )=543.198 E(ELEC)=-14957.740 | | E(HARM)=2.954 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=11.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13142.403 grad(E)=2.154 E(BOND)=294.395 E(ANGL)=221.055 | | E(DIHE)=644.496 E(IMPR)=94.273 E(VDW )=543.197 E(ELEC)=-14957.729 | | E(HARM)=2.953 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=11.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-13165.287 grad(E)=1.930 E(BOND)=297.364 E(ANGL)=221.549 | | E(DIHE)=643.905 E(IMPR)=94.635 E(VDW )=546.884 E(ELEC)=-14988.028 | | E(HARM)=4.838 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=11.163 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-13167.199 grad(E)=2.532 E(BOND)=303.541 E(ANGL)=222.961 | | E(DIHE)=643.690 E(IMPR)=94.858 E(VDW )=548.435 E(ELEC)=-14999.693 | | E(HARM)=5.752 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=11.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13194.282 grad(E)=2.459 E(BOND)=308.525 E(ANGL)=224.307 | | E(DIHE)=643.196 E(IMPR)=95.497 E(VDW )=556.885 E(ELEC)=-15044.492 | | E(HARM)=9.895 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=10.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13194.544 grad(E)=2.705 E(BOND)=310.965 E(ANGL)=224.919 | | E(DIHE)=643.147 E(IMPR)=95.596 E(VDW )=557.860 E(ELEC)=-15049.344 | | E(HARM)=10.434 E(CDIH)=1.020 E(NCS )=0.000 E(NOE )=10.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13227.131 grad(E)=2.336 E(BOND)=315.571 E(ANGL)=230.475 | | E(DIHE)=641.961 E(IMPR)=96.273 E(VDW )=568.824 E(ELEC)=-15108.715 | | E(HARM)=17.046 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=10.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13228.290 grad(E)=2.807 E(BOND)=321.079 E(ANGL)=232.982 | | E(DIHE)=641.696 E(IMPR)=96.486 E(VDW )=571.523 E(ELEC)=-15122.349 | | E(HARM)=18.852 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=10.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13263.580 grad(E)=2.890 E(BOND)=321.818 E(ANGL)=237.057 | | E(DIHE)=639.737 E(IMPR)=96.983 E(VDW )=585.493 E(ELEC)=-15186.676 | | E(HARM)=30.357 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=9.984 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-13263.651 grad(E)=3.021 E(BOND)=322.987 E(ANGL)=237.533 | | E(DIHE)=639.647 E(IMPR)=97.018 E(VDW )=586.203 E(ELEC)=-15189.717 | | E(HARM)=30.982 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=9.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13299.149 grad(E)=2.877 E(BOND)=320.677 E(ANGL)=238.952 | | E(DIHE)=638.100 E(IMPR)=97.854 E(VDW )=601.673 E(ELEC)=-15253.763 | | E(HARM)=46.555 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=9.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-13299.150 grad(E)=2.893 E(BOND)=320.803 E(ANGL)=238.996 | | E(DIHE)=638.091 E(IMPR)=97.860 E(VDW )=601.766 E(ELEC)=-15254.126 | | E(HARM)=46.653 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=9.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13333.658 grad(E)=2.713 E(BOND)=314.246 E(ANGL)=242.304 | | E(DIHE)=636.529 E(IMPR)=98.911 E(VDW )=614.150 E(ELEC)=-15314.806 | | E(HARM)=63.845 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=8.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13333.792 grad(E)=2.880 E(BOND)=315.288 E(ANGL)=242.919 | | E(DIHE)=636.430 E(IMPR)=99.002 E(VDW )=615.028 E(ELEC)=-15318.886 | | E(HARM)=65.113 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=8.501 | | 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 =-13362.946 grad(E)=2.993 E(BOND)=311.572 E(ANGL)=244.974 | | E(DIHE)=634.276 E(IMPR)=99.478 E(VDW )=626.428 E(ELEC)=-15375.847 | | E(HARM)=86.002 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=7.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-13363.457 grad(E)=2.646 E(BOND)=309.104 E(ANGL)=244.114 | | E(DIHE)=634.516 E(IMPR)=99.391 E(VDW )=624.999 E(ELEC)=-15369.182 | | E(HARM)=83.387 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=7.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-13390.542 grad(E)=2.358 E(BOND)=307.074 E(ANGL)=240.736 | | E(DIHE)=633.502 E(IMPR)=99.518 E(VDW )=633.246 E(ELEC)=-15413.997 | | E(HARM)=99.809 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=7.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-13390.804 grad(E)=2.578 E(BOND)=308.798 E(ANGL)=240.818 | | E(DIHE)=633.399 E(IMPR)=99.558 E(VDW )=634.219 E(ELEC)=-15418.891 | | E(HARM)=101.710 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=7.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13415.766 grad(E)=2.522 E(BOND)=313.060 E(ANGL)=240.405 | | E(DIHE)=632.234 E(IMPR)=99.534 E(VDW )=643.373 E(ELEC)=-15474.611 | | E(HARM)=120.467 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=7.153 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13415.793 grad(E)=2.445 E(BOND)=312.351 E(ANGL)=240.252 | | E(DIHE)=632.270 E(IMPR)=99.526 E(VDW )=643.059 E(ELEC)=-15472.819 | | E(HARM)=119.833 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=7.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13439.960 grad(E)=2.259 E(BOND)=317.111 E(ANGL)=239.698 | | E(DIHE)=630.724 E(IMPR)=98.833 E(VDW )=649.185 E(ELEC)=-15521.517 | | E(HARM)=137.027 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=6.926 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13440.110 grad(E)=2.434 E(BOND)=318.930 E(ANGL)=239.995 | | E(DIHE)=630.595 E(IMPR)=98.793 E(VDW )=649.753 E(ELEC)=-15525.704 | | E(HARM)=138.576 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=6.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13464.517 grad(E)=2.416 E(BOND)=326.815 E(ANGL)=238.824 | | E(DIHE)=629.932 E(IMPR)=97.651 E(VDW )=656.370 E(ELEC)=-15580.924 | | E(HARM)=158.146 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=6.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13464.517 grad(E)=2.418 E(BOND)=326.840 E(ANGL)=238.827 | | E(DIHE)=629.931 E(IMPR)=97.650 E(VDW )=656.377 E(ELEC)=-15580.977 | | E(HARM)=158.165 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=6.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13487.847 grad(E)=2.658 E(BOND)=334.388 E(ANGL)=239.426 | | E(DIHE)=628.954 E(IMPR)=96.329 E(VDW )=664.149 E(ELEC)=-15638.424 | | E(HARM)=178.583 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=7.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13487.879 grad(E)=2.565 E(BOND)=333.485 E(ANGL)=239.254 | | E(DIHE)=628.987 E(IMPR)=96.366 E(VDW )=663.853 E(ELEC)=-15636.370 | | E(HARM)=177.822 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=7.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13514.955 grad(E)=2.032 E(BOND)=327.731 E(ANGL)=238.336 | | E(DIHE)=627.666 E(IMPR)=95.648 E(VDW )=671.105 E(ELEC)=-15683.319 | | E(HARM)=198.375 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=7.577 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13515.610 grad(E)=2.338 E(BOND)=329.701 E(ANGL)=238.948 | | E(DIHE)=627.435 E(IMPR)=95.581 E(VDW )=672.551 E(ELEC)=-15691.927 | | E(HARM)=202.329 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=7.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13533.211 grad(E)=2.605 E(BOND)=323.483 E(ANGL)=239.705 | | E(DIHE)=626.895 E(IMPR)=94.921 E(VDW )=681.245 E(ELEC)=-15732.443 | | E(HARM)=222.925 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=8.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-13534.203 grad(E)=2.092 E(BOND)=321.404 E(ANGL)=238.885 | | E(DIHE)=626.989 E(IMPR)=95.003 E(VDW )=679.519 E(ELEC)=-15724.810 | | E(HARM)=218.914 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=8.086 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13552.235 grad(E)=1.799 E(BOND)=317.146 E(ANGL)=242.803 | | E(DIHE)=626.475 E(IMPR)=94.920 E(VDW )=682.602 E(ELEC)=-15758.042 | | E(HARM)=231.805 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=8.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13553.233 grad(E)=2.222 E(BOND)=319.072 E(ANGL)=244.710 | | E(DIHE)=626.328 E(IMPR)=94.934 E(VDW )=683.625 E(ELEC)=-15767.934 | | E(HARM)=235.788 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=8.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13571.871 grad(E)=2.179 E(BOND)=318.812 E(ANGL)=249.616 | | E(DIHE)=625.405 E(IMPR)=95.608 E(VDW )=684.743 E(ELEC)=-15809.117 | | E(HARM)=252.575 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=8.644 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4743 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4743 atoms have been selected out of 4743 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1871 atoms have been selected out of 4743 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70338 4.25227 -1.04914 velocity [A/ps] : 0.00611 -0.00856 -0.01435 ang. mom. [amu A/ps] : -74618.64673 81798.14859 -64674.34984 kin. ener. [Kcal/mol] : 0.08968 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70338 4.25227 -1.04914 velocity [A/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)=-12428.123 E(kin)=1396.323 temperature=98.765 | | Etotal =-13824.446 grad(E)=2.230 E(BOND)=318.812 E(ANGL)=249.616 | | E(DIHE)=625.405 E(IMPR)=95.608 E(VDW )=684.743 E(ELEC)=-15809.117 | | E(HARM)=0.000 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=8.644 | | 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 461847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11143.801 E(kin)=1271.727 temperature=89.952 | | Etotal =-12415.528 grad(E)=16.319 E(BOND)=769.982 E(ANGL)=560.802 | | E(DIHE)=625.570 E(IMPR)=121.465 E(VDW )=649.925 E(ELEC)=-15597.590 | | E(HARM)=440.965 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=11.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11616.691 E(kin)=1207.435 temperature=85.404 | | Etotal =-12824.126 grad(E)=13.602 E(BOND)=606.493 E(ANGL)=465.302 | | E(DIHE)=625.273 E(IMPR)=107.868 E(VDW )=710.375 E(ELEC)=-15698.860 | | E(HARM)=345.685 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=10.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=405.670 E(kin)=145.626 temperature=10.300 | | Etotal =326.157 grad(E)=2.301 E(BOND)=78.008 E(ANGL)=69.303 | | E(DIHE)=0.861 E(IMPR)=6.974 E(VDW )=33.870 E(ELEC)=87.682 | | E(HARM)=152.825 E(CDIH)=1.034 E(NCS )=0.000 E(NOE )=0.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11351.387 E(kin)=1427.725 temperature=100.986 | | Etotal =-12779.113 grad(E)=15.407 E(BOND)=619.698 E(ANGL)=541.074 | | E(DIHE)=629.891 E(IMPR)=119.729 E(VDW )=752.533 E(ELEC)=-15864.795 | | E(HARM)=405.643 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=13.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11223.346 E(kin)=1453.634 temperature=102.818 | | Etotal =-12676.980 grad(E)=14.733 E(BOND)=643.615 E(ANGL)=515.016 | | E(DIHE)=628.263 E(IMPR)=117.805 E(VDW )=703.990 E(ELEC)=-15758.049 | | E(HARM)=457.579 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=11.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.724 E(kin)=94.770 temperature=6.703 | | Etotal =116.055 grad(E)=1.422 E(BOND)=69.068 E(ANGL)=47.322 | | E(DIHE)=1.338 E(IMPR)=3.117 E(VDW )=25.871 E(ELEC)=77.784 | | E(HARM)=34.041 E(CDIH)=0.914 E(NCS )=0.000 E(NOE )=0.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11420.019 E(kin)=1330.534 temperature=94.111 | | Etotal =-12750.553 grad(E)=14.168 E(BOND)=625.054 E(ANGL)=490.159 | | E(DIHE)=626.768 E(IMPR)=112.836 E(VDW )=707.183 E(ELEC)=-15728.454 | | E(HARM)=401.632 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=11.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=350.890 E(kin)=173.919 temperature=12.302 | | Etotal =255.610 grad(E)=1.995 E(BOND)=75.976 E(ANGL)=64.335 | | E(DIHE)=1.871 E(IMPR)=7.339 E(VDW )=30.305 E(ELEC)=88.006 | | E(HARM)=124.045 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=0.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11357.531 E(kin)=1471.182 temperature=104.060 | | Etotal =-12828.713 grad(E)=13.571 E(BOND)=597.573 E(ANGL)=463.471 | | E(DIHE)=628.422 E(IMPR)=122.676 E(VDW )=660.401 E(ELEC)=-15744.298 | | E(HARM)=428.389 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=11.531 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11353.438 E(kin)=1415.998 temperature=100.156 | | Etotal =-12769.436 grad(E)=14.321 E(BOND)=625.190 E(ANGL)=500.003 | | E(DIHE)=625.617 E(IMPR)=116.766 E(VDW )=709.037 E(ELEC)=-15785.848 | | E(HARM)=425.188 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=11.759 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.749 E(kin)=77.087 temperature=5.453 | | Etotal =73.947 grad(E)=1.174 E(BOND)=57.428 E(ANGL)=33.673 | | E(DIHE)=2.588 E(IMPR)=3.046 E(VDW )=34.765 E(ELEC)=35.238 | | E(HARM)=8.439 E(CDIH)=0.503 E(NCS )=0.000 E(NOE )=1.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11397.825 E(kin)=1359.022 temperature=96.126 | | Etotal =-12756.847 grad(E)=14.219 E(BOND)=625.100 E(ANGL)=493.440 | | E(DIHE)=626.384 E(IMPR)=114.146 E(VDW )=707.801 E(ELEC)=-15747.586 | | E(HARM)=409.484 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=11.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=288.295 E(kin)=154.172 temperature=10.905 | | Etotal =213.213 grad(E)=1.765 E(BOND)=70.339 E(ANGL)=56.204 | | E(DIHE)=2.205 E(IMPR)=6.514 E(VDW )=31.873 E(ELEC)=79.431 | | E(HARM)=102.006 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=1.079 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11412.815 E(kin)=1364.636 temperature=96.523 | | Etotal =-12777.451 grad(E)=14.775 E(BOND)=636.424 E(ANGL)=498.986 | | E(DIHE)=627.151 E(IMPR)=113.614 E(VDW )=721.495 E(ELEC)=-15814.137 | | E(HARM)=426.273 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=10.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11390.516 E(kin)=1422.075 temperature=100.586 | | Etotal =-12812.591 grad(E)=14.273 E(BOND)=614.821 E(ANGL)=494.848 | | E(DIHE)=629.439 E(IMPR)=122.083 E(VDW )=692.044 E(ELEC)=-15811.052 | | E(HARM)=431.424 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=10.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.289 E(kin)=55.856 temperature=3.951 | | Etotal =52.882 grad(E)=0.754 E(BOND)=48.802 E(ANGL)=20.990 | | E(DIHE)=1.144 E(IMPR)=3.399 E(VDW )=16.928 E(ELEC)=32.178 | | E(HARM)=5.302 E(CDIH)=0.532 E(NCS )=0.000 E(NOE )=1.099 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11395.998 E(kin)=1374.785 temperature=97.241 | | Etotal =-12770.783 grad(E)=14.232 E(BOND)=622.530 E(ANGL)=493.792 | | E(DIHE)=627.148 E(IMPR)=116.131 E(VDW )=703.862 E(ELEC)=-15763.452 | | E(HARM)=414.969 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=11.265 | | 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 200 steps ----------------------- | E(kin)+E(total)=249.779 E(kin)=139.112 temperature=9.840 | | Etotal =188.086 grad(E)=1.575 E(BOND)=65.772 E(ANGL)=49.796 | | E(DIHE)=2.392 E(IMPR)=6.821 E(VDW )=29.667 E(ELEC)=75.803 | | E(HARM)=88.888 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=1.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70235 4.25505 -1.04999 velocity [A/ps] : -0.03794 0.00794 -0.02006 ang. mom. [amu A/ps] : 60969.77054 -60436.30790 -4877.56210 kin. ener. [Kcal/mol] : 0.53970 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: 4743 atoms have been selected out of 4743 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4743 atoms have been selected out of 4743 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1871 atoms have been selected out of 4743 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70235 4.25505 -1.04999 velocity [A/ps] : 0.03785 0.00519 0.01885 ang. mom. [amu A/ps] : 105177.14886 76479.15097 -43333.12074 kin. ener. [Kcal/mol] : 0.51439 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70235 4.25505 -1.04999 velocity [A/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)=-10372.010 E(kin)=2831.714 temperature=200.293 | | Etotal =-13203.724 grad(E)=14.482 E(BOND)=636.424 E(ANGL)=498.986 | | E(DIHE)=627.151 E(IMPR)=113.614 E(VDW )=721.495 E(ELEC)=-15814.137 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=10.532 | | 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 462079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8514.576 E(kin)=2645.024 temperature=187.088 | | Etotal =-11159.600 grad(E)=23.905 E(BOND)=1212.458 E(ANGL)=901.095 | | E(DIHE)=628.789 E(IMPR)=142.331 E(VDW )=665.306 E(ELEC)=-15563.583 | | E(HARM)=833.445 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=15.694 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9236.432 E(kin)=2524.344 temperature=178.552 | | Etotal =-11760.777 grad(E)=21.491 E(BOND)=1032.280 E(ANGL)=776.474 | | E(DIHE)=625.909 E(IMPR)=126.177 E(VDW )=726.380 E(ELEC)=-15713.429 | | E(HARM)=647.378 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=13.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=594.001 E(kin)=177.437 temperature=12.550 | | Etotal =490.656 grad(E)=1.859 E(BOND)=112.496 E(ANGL)=84.569 | | E(DIHE)=2.005 E(IMPR)=8.375 E(VDW )=35.806 E(ELEC)=89.664 | | E(HARM)=286.215 E(CDIH)=1.333 E(NCS )=0.000 E(NOE )=3.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8569.067 E(kin)=2821.788 temperature=199.591 | | Etotal =-11390.855 grad(E)=23.741 E(BOND)=1144.979 E(ANGL)=906.002 | | E(DIHE)=626.261 E(IMPR)=137.009 E(VDW )=825.716 E(ELEC)=-15796.587 | | E(HARM)=744.214 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=16.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8527.154 E(kin)=2842.051 temperature=201.024 | | Etotal =-11369.205 grad(E)=22.985 E(BOND)=1133.423 E(ANGL)=856.180 | | E(DIHE)=625.001 E(IMPR)=139.624 E(VDW )=723.117 E(ELEC)=-15658.419 | | E(HARM)=790.722 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=16.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.004 E(kin)=96.743 temperature=6.843 | | Etotal =96.477 grad(E)=1.005 E(BOND)=76.357 E(ANGL)=50.865 | | E(DIHE)=2.358 E(IMPR)=1.684 E(VDW )=49.420 E(ELEC)=65.671 | | E(HARM)=22.653 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=2.954 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8881.793 E(kin)=2683.198 temperature=189.788 | | Etotal =-11564.991 grad(E)=22.238 E(BOND)=1082.852 E(ANGL)=816.327 | | E(DIHE)=625.455 E(IMPR)=132.901 E(VDW )=724.749 E(ELEC)=-15685.924 | | E(HARM)=719.050 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=15.431 | | 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 100 steps ----------------------- | E(kin)+E(total)=550.023 E(kin)=213.672 temperature=15.113 | | Etotal =404.175 grad(E)=1.670 E(BOND)=108.630 E(ANGL)=80.360 | | E(DIHE)=2.236 E(IMPR)=9.038 E(VDW )=43.184 E(ELEC)=83.262 | | E(HARM)=215.298 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=3.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8547.900 E(kin)=2848.817 temperature=201.503 | | Etotal =-11396.716 grad(E)=22.812 E(BOND)=1126.227 E(ANGL)=839.549 | | E(DIHE)=633.318 E(IMPR)=132.854 E(VDW )=667.139 E(ELEC)=-15599.887 | | E(HARM)=781.561 E(CDIH)=7.069 E(NCS )=0.000 E(NOE )=15.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8578.692 E(kin)=2824.213 temperature=199.762 | | Etotal =-11402.904 grad(E)=22.839 E(BOND)=1123.297 E(ANGL)=834.529 | | E(DIHE)=627.634 E(IMPR)=127.837 E(VDW )=748.939 E(ELEC)=-15644.901 | | E(HARM)=757.315 E(CDIH)=5.150 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.944 E(kin)=79.946 temperature=5.655 | | Etotal =78.840 grad(E)=0.794 E(BOND)=72.556 E(ANGL)=37.426 | | E(DIHE)=3.016 E(IMPR)=3.571 E(VDW )=48.542 E(ELEC)=60.191 | | E(HARM)=22.147 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=2.431 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8780.759 E(kin)=2730.203 temperature=193.113 | | Etotal =-11510.962 grad(E)=22.438 E(BOND)=1096.334 E(ANGL)=822.394 | | E(DIHE)=626.182 E(IMPR)=131.213 E(VDW )=732.812 E(ELEC)=-15672.250 | | E(HARM)=731.805 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=16.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=471.376 E(kin)=192.319 temperature=13.603 | | Etotal =341.782 grad(E)=1.466 E(BOND)=99.926 E(ANGL)=69.611 | | E(DIHE)=2.724 E(IMPR)=8.026 E(VDW )=46.462 E(ELEC)=78.762 | | E(HARM)=177.175 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=3.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8603.213 E(kin)=2892.190 temperature=204.570 | | Etotal =-11495.404 grad(E)=22.056 E(BOND)=1056.957 E(ANGL)=785.756 | | E(DIHE)=638.162 E(IMPR)=124.894 E(VDW )=739.966 E(ELEC)=-15571.706 | | E(HARM)=708.787 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=15.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8576.065 E(kin)=2837.853 temperature=200.727 | | Etotal =-11413.919 grad(E)=22.825 E(BOND)=1110.772 E(ANGL)=833.568 | | E(DIHE)=632.653 E(IMPR)=131.364 E(VDW )=703.355 E(ELEC)=-15599.218 | | E(HARM)=751.920 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=16.057 | | 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)=13.607 E(kin)=61.092 temperature=4.321 | | Etotal =59.617 grad(E)=0.592 E(BOND)=64.925 E(ANGL)=26.096 | | E(DIHE)=1.905 E(IMPR)=1.772 E(VDW )=23.211 E(ELEC)=39.663 | | E(HARM)=24.768 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=2.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8729.586 E(kin)=2757.115 temperature=195.016 | | Etotal =-11486.701 grad(E)=22.535 E(BOND)=1099.943 E(ANGL)=825.188 | | E(DIHE)=627.799 E(IMPR)=131.250 E(VDW )=725.448 E(ELEC)=-15653.992 | | E(HARM)=736.834 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=16.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=417.790 E(kin)=175.630 temperature=12.423 | | Etotal =300.442 grad(E)=1.315 E(BOND)=92.638 E(ANGL)=61.870 | | E(DIHE)=3.785 E(IMPR)=7.007 E(VDW )=43.777 E(ELEC)=77.755 | | E(HARM)=154.183 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=3.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70468 4.25611 -1.05045 velocity [A/ps] : 0.04521 -0.00217 -0.00890 ang. mom. [amu A/ps] : 94153.83230 11249.01070 37396.60933 kin. ener. [Kcal/mol] : 0.60310 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: 4743 atoms have been selected out of 4743 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4743 atoms have been selected out of 4743 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1871 atoms have been selected out of 4743 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70468 4.25611 -1.05045 velocity [A/ps] : -0.01351 0.00772 -0.01555 ang. mom. [amu A/ps] : 28798.78096 -19284.57017 31569.05512 kin. ener. [Kcal/mol] : 0.13720 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70468 4.25611 -1.05045 velocity [A/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)=-7872.085 E(kin)=4332.105 temperature=306.419 | | Etotal =-12204.190 grad(E)=21.628 E(BOND)=1056.957 E(ANGL)=785.756 | | E(DIHE)=638.162 E(IMPR)=124.894 E(VDW )=739.966 E(ELEC)=-15571.706 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=15.775 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5607.575 E(kin)=4092.781 temperature=289.491 | | Etotal =-9700.356 grad(E)=29.382 E(BOND)=1689.151 E(ANGL)=1219.452 | | E(DIHE)=634.753 E(IMPR)=151.706 E(VDW )=623.993 E(ELEC)=-15226.125 | | E(HARM)=1175.181 E(CDIH)=11.870 E(NCS )=0.000 E(NOE )=19.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6557.763 E(kin)=3869.252 temperature=273.680 | | Etotal =-10427.015 grad(E)=27.488 E(BOND)=1484.822 E(ANGL)=1104.973 | | E(DIHE)=635.454 E(IMPR)=140.436 E(VDW )=731.095 E(ELEC)=-15466.330 | | E(HARM)=916.556 E(CDIH)=7.776 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=742.887 E(kin)=191.231 temperature=13.526 | | Etotal =648.784 grad(E)=1.712 E(BOND)=128.376 E(ANGL)=105.855 | | E(DIHE)=1.422 E(IMPR)=6.393 E(VDW )=68.827 E(ELEC)=150.623 | | E(HARM)=396.937 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=2.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5711.033 E(kin)=4208.249 temperature=297.658 | | Etotal =-9919.282 grad(E)=30.104 E(BOND)=1702.159 E(ANGL)=1252.894 | | E(DIHE)=631.133 E(IMPR)=153.677 E(VDW )=766.386 E(ELEC)=-15484.984 | | E(HARM)=1037.550 E(CDIH)=6.445 E(NCS )=0.000 E(NOE )=15.459 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5622.851 E(kin)=4263.580 temperature=301.572 | | Etotal =-9886.431 grad(E)=29.110 E(BOND)=1635.372 E(ANGL)=1199.064 | | E(DIHE)=626.064 E(IMPR)=154.838 E(VDW )=693.485 E(ELEC)=-15310.306 | | E(HARM)=1086.413 E(CDIH)=7.184 E(NCS )=0.000 E(NOE )=21.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.152 E(kin)=94.378 temperature=6.676 | | Etotal =104.637 grad(E)=0.934 E(BOND)=90.593 E(ANGL)=62.165 | | E(DIHE)=3.186 E(IMPR)=3.416 E(VDW )=50.664 E(ELEC)=97.220 | | E(HARM)=29.297 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=4.549 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6090.307 E(kin)=4066.416 temperature=287.626 | | Etotal =-10156.723 grad(E)=28.299 E(BOND)=1560.097 E(ANGL)=1152.019 | | E(DIHE)=630.759 E(IMPR)=147.637 E(VDW )=712.290 E(ELEC)=-15388.318 | | E(HARM)=1001.484 E(CDIH)=7.480 E(NCS )=0.000 E(NOE )=19.829 | | 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)=703.640 E(kin)=248.218 temperature=17.557 | | Etotal =537.580 grad(E)=1.600 E(BOND)=134.202 E(ANGL)=98.733 | | E(DIHE)=5.303 E(IMPR)=8.839 E(VDW )=63.290 E(ELEC)=148.847 | | E(HARM)=293.975 E(CDIH)=2.254 E(NCS )=0.000 E(NOE )=3.897 | | 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 463154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5681.382 E(kin)=4190.238 temperature=296.384 | | Etotal =-9871.620 grad(E)=29.208 E(BOND)=1598.856 E(ANGL)=1184.433 | | E(DIHE)=639.071 E(IMPR)=148.648 E(VDW )=762.213 E(ELEC)=-15307.560 | | E(HARM)=1076.193 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=21.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5737.697 E(kin)=4234.348 temperature=299.504 | | Etotal =-9972.045 grad(E)=28.912 E(BOND)=1606.530 E(ANGL)=1161.398 | | E(DIHE)=634.488 E(IMPR)=144.413 E(VDW )=769.584 E(ELEC)=-15358.240 | | E(HARM)=1045.997 E(CDIH)=6.507 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.694 E(kin)=75.505 temperature=5.341 | | Etotal =81.240 grad(E)=0.751 E(BOND)=76.472 E(ANGL)=55.684 | | E(DIHE)=1.968 E(IMPR)=5.646 E(VDW )=11.252 E(ELEC)=55.109 | | E(HARM)=14.404 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=2.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5972.770 E(kin)=4122.393 temperature=291.585 | | Etotal =-10095.164 grad(E)=28.503 E(BOND)=1575.575 E(ANGL)=1155.145 | | E(DIHE)=632.002 E(IMPR)=146.563 E(VDW )=731.388 E(ELEC)=-15378.292 | | E(HARM)=1016.322 E(CDIH)=7.155 E(NCS )=0.000 E(NOE )=18.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=598.226 E(kin)=221.905 temperature=15.696 | | Etotal =449.934 grad(E)=1.407 E(BOND)=120.147 E(ANGL)=86.901 | | E(DIHE)=4.810 E(IMPR)=8.063 E(VDW )=58.669 E(ELEC)=126.427 | | E(HARM)=241.089 E(CDIH)=2.106 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 | ------------------------------------------------------------------------------- NBONDS: found 462508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5784.226 E(kin)=4398.181 temperature=311.092 | | Etotal =-10182.408 grad(E)=27.582 E(BOND)=1485.773 E(ANGL)=1085.069 | | E(DIHE)=636.500 E(IMPR)=143.519 E(VDW )=717.701 E(ELEC)=-15305.351 | | E(HARM)=1029.165 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=20.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5732.651 E(kin)=4263.168 temperature=301.542 | | Etotal =-9995.819 grad(E)=28.866 E(BOND)=1601.723 E(ANGL)=1167.620 | | E(DIHE)=639.387 E(IMPR)=149.377 E(VDW )=721.432 E(ELEC)=-15381.139 | | E(HARM)=1079.987 E(CDIH)=6.973 E(NCS )=0.000 E(NOE )=18.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.435 E(kin)=65.313 temperature=4.620 | | Etotal =77.004 grad(E)=0.639 E(BOND)=81.200 E(ANGL)=41.151 | | E(DIHE)=3.955 E(IMPR)=7.088 E(VDW )=17.112 E(ELEC)=84.716 | | E(HARM)=12.486 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=2.256 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5912.741 E(kin)=4157.587 temperature=294.074 | | Etotal =-10070.327 grad(E)=28.594 E(BOND)=1582.112 E(ANGL)=1158.264 | | E(DIHE)=633.848 E(IMPR)=147.266 E(VDW )=728.899 E(ELEC)=-15379.004 | | E(HARM)=1032.238 E(CDIH)=7.110 E(NCS )=0.000 E(NOE )=18.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=528.855 E(kin)=204.239 temperature=14.446 | | Etotal =393.908 grad(E)=1.269 E(BOND)=112.263 E(ANGL)=78.208 | | E(DIHE)=5.611 E(IMPR)=7.925 E(VDW )=51.704 E(ELEC)=117.403 | | E(HARM)=210.694 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=3.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.71088 4.25985 -1.05178 velocity [A/ps] : 0.00143 -0.05894 -0.00567 ang. mom. [amu A/ps] : -30802.11283-116211.85437 -26151.89582 kin. ener. [Kcal/mol] : 0.99416 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: 4743 atoms have been selected out of 4743 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4743 atoms have been selected out of 4743 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1871 atoms have been selected out of 4743 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.71088 4.25985 -1.05178 velocity [A/ps] : 0.01971 0.01025 0.00582 ang. mom. [amu A/ps] : -31178.92710 90957.00308 32184.80679 kin. ener. [Kcal/mol] : 0.14950 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.71088 4.25985 -1.05178 velocity [A/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)=-5661.411 E(kin)=5550.162 temperature=392.574 | | Etotal =-11211.572 grad(E)=27.187 E(BOND)=1485.773 E(ANGL)=1085.069 | | E(DIHE)=636.500 E(IMPR)=143.519 E(VDW )=717.701 E(ELEC)=-15305.351 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=20.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2727.124 E(kin)=5415.854 temperature=383.074 | | Etotal =-8142.978 grad(E)=34.500 E(BOND)=2148.062 E(ANGL)=1628.403 | | E(DIHE)=652.071 E(IMPR)=164.170 E(VDW )=617.666 E(ELEC)=-14969.582 | | E(HARM)=1583.452 E(CDIH)=11.964 E(NCS )=0.000 E(NOE )=20.815 | | 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)=-3980.592 E(kin)=5173.000 temperature=365.897 | | Etotal =-9153.592 grad(E)=32.054 E(BOND)=1919.108 E(ANGL)=1405.164 | | E(DIHE)=646.867 E(IMPR)=153.120 E(VDW )=691.297 E(ELEC)=-15176.288 | | E(HARM)=1178.578 E(CDIH)=8.978 E(NCS )=0.000 E(NOE )=19.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=959.507 E(kin)=210.194 temperature=14.867 | | Etotal =847.756 grad(E)=1.648 E(BOND)=149.238 E(ANGL)=116.074 | | E(DIHE)=3.465 E(IMPR)=10.797 E(VDW )=56.810 E(ELEC)=161.725 | | E(HARM)=521.682 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=3.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2744.560 E(kin)=5689.748 temperature=402.447 | | Etotal =-8434.308 grad(E)=34.584 E(BOND)=2193.751 E(ANGL)=1608.170 | | E(DIHE)=642.202 E(IMPR)=162.002 E(VDW )=746.361 E(ELEC)=-15189.428 | | E(HARM)=1362.187 E(CDIH)=13.349 E(NCS )=0.000 E(NOE )=27.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2706.904 E(kin)=5666.113 temperature=400.776 | | Etotal =-8373.017 grad(E)=33.972 E(BOND)=2118.696 E(ANGL)=1554.955 | | E(DIHE)=649.706 E(IMPR)=161.984 E(VDW )=677.777 E(ELEC)=-14976.966 | | E(HARM)=1408.584 E(CDIH)=10.559 E(NCS )=0.000 E(NOE )=21.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.225 E(kin)=80.052 temperature=5.662 | | Etotal =85.741 grad(E)=0.645 E(BOND)=86.721 E(ANGL)=67.599 | | E(DIHE)=3.036 E(IMPR)=2.473 E(VDW )=41.720 E(ELEC)=87.003 | | E(HARM)=51.500 E(CDIH)=4.858 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 100 steps ----------------------------- | E(kin)+E(total)=-3343.748 E(kin)=5419.556 temperature=383.336 | | Etotal =-8763.304 grad(E)=33.013 E(BOND)=2018.902 E(ANGL)=1480.060 | | E(DIHE)=648.286 E(IMPR)=157.552 E(VDW )=684.537 E(ELEC)=-15076.627 | | E(HARM)=1293.581 E(CDIH)=9.769 E(NCS )=0.000 E(NOE )=20.636 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=930.832 E(kin)=293.402 temperature=20.753 | | Etotal =717.876 grad(E)=1.577 E(BOND)=157.655 E(ANGL)=120.958 | | E(DIHE)=3.554 E(IMPR)=8.999 E(VDW )=50.295 E(ELEC)=163.690 | | E(HARM)=388.108 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=3.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2753.900 E(kin)=5602.213 temperature=396.256 | | Etotal =-8356.113 grad(E)=33.891 E(BOND)=2058.234 E(ANGL)=1579.739 | | E(DIHE)=642.449 E(IMPR)=154.192 E(VDW )=609.210 E(ELEC)=-14818.914 | | E(HARM)=1392.316 E(CDIH)=6.344 E(NCS )=0.000 E(NOE )=20.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2813.980 E(kin)=5652.562 temperature=399.817 | | Etotal =-8466.542 grad(E)=33.790 E(BOND)=2090.750 E(ANGL)=1524.658 | | E(DIHE)=637.026 E(IMPR)=158.664 E(VDW )=698.591 E(ELEC)=-14974.065 | | E(HARM)=1362.892 E(CDIH)=8.678 E(NCS )=0.000 E(NOE )=26.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.869 E(kin)=68.844 temperature=4.869 | | Etotal =74.276 grad(E)=0.533 E(BOND)=75.314 E(ANGL)=44.088 | | E(DIHE)=3.151 E(IMPR)=3.964 E(VDW )=48.187 E(ELEC)=89.230 | | E(HARM)=23.179 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=4.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3167.159 E(kin)=5497.225 temperature=388.830 | | Etotal =-8664.384 grad(E)=33.272 E(BOND)=2042.851 E(ANGL)=1494.926 | | E(DIHE)=644.533 E(IMPR)=157.923 E(VDW )=689.222 E(ELEC)=-15042.440 | | E(HARM)=1316.685 E(CDIH)=9.405 E(NCS )=0.000 E(NOE )=22.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=800.162 E(kin)=266.523 temperature=18.852 | | Etotal =604.130 grad(E)=1.374 E(BOND)=140.028 E(ANGL)=104.133 | | E(DIHE)=6.317 E(IMPR)=7.714 E(VDW )=50.043 E(ELEC)=151.177 | | E(HARM)=318.850 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=4.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2893.947 E(kin)=5846.782 temperature=413.555 | | Etotal =-8740.730 grad(E)=32.610 E(BOND)=1925.879 E(ANGL)=1426.648 | | E(DIHE)=642.798 E(IMPR)=152.048 E(VDW )=741.920 E(ELEC)=-14999.513 | | E(HARM)=1327.867 E(CDIH)=7.333 E(NCS )=0.000 E(NOE )=34.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2811.840 E(kin)=5684.144 temperature=402.051 | | Etotal =-8495.984 grad(E)=33.747 E(BOND)=2083.815 E(ANGL)=1530.381 | | E(DIHE)=644.778 E(IMPR)=158.581 E(VDW )=718.062 E(ELEC)=-15038.160 | | E(HARM)=1372.820 E(CDIH)=9.185 E(NCS )=0.000 E(NOE )=24.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.823 E(kin)=61.566 temperature=4.355 | | Etotal =75.758 grad(E)=0.475 E(BOND)=91.621 E(ANGL)=37.143 | | E(DIHE)=2.361 E(IMPR)=2.604 E(VDW )=68.256 E(ELEC)=139.622 | | E(HARM)=14.131 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=6.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3078.329 E(kin)=5543.955 temperature=392.135 | | Etotal =-8622.284 grad(E)=33.391 E(BOND)=2053.092 E(ANGL)=1503.790 | | E(DIHE)=644.594 E(IMPR)=158.087 E(VDW )=696.432 E(ELEC)=-15041.370 | | E(HARM)=1330.719 E(CDIH)=9.350 E(NCS )=0.000 E(NOE )=23.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=710.101 E(kin)=246.525 temperature=17.437 | | Etotal =529.606 grad(E)=1.230 E(BOND)=130.840 E(ANGL)=93.346 | | E(DIHE)=5.597 E(IMPR)=6.812 E(VDW )=56.559 E(ELEC)=148.385 | | E(HARM)=277.290 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=5.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70624 4.25678 -1.05441 velocity [A/ps] : 0.03900 -0.02994 -0.01417 ang. mom. [amu A/ps] : -92407.36193 -22385.20604 -7638.01390 kin. ener. [Kcal/mol] : 0.74206 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: 4743 atoms have been selected out of 4743 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4743 atoms have been selected out of 4743 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1871 atoms have been selected out of 4743 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70624 4.25678 -1.05441 velocity [A/ps] : 0.01657 -0.00471 -0.00484 ang. mom. [amu A/ps] : 119023.25059 60269.70714-221657.89762 kin. ener. [Kcal/mol] : 0.09079 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70624 4.25678 -1.05441 velocity [A/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)=-2975.071 E(kin)=7093.526 temperature=501.739 | | Etotal =-10068.597 grad(E)=32.086 E(BOND)=1925.879 E(ANGL)=1426.648 | | E(DIHE)=642.798 E(IMPR)=152.048 E(VDW )=741.920 E(ELEC)=-14999.513 | | E(HARM)=0.000 E(CDIH)=7.333 E(NCS )=0.000 E(NOE )=34.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=217.157 E(kin)=7005.173 temperature=495.490 | | Etotal =-6788.016 grad(E)=38.312 E(BOND)=2581.542 E(ANGL)=1899.885 | | E(DIHE)=654.420 E(IMPR)=184.488 E(VDW )=563.559 E(ELEC)=-14518.354 | | E(HARM)=1817.675 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=24.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1188.328 E(kin)=6545.428 temperature=462.971 | | Etotal =-7733.756 grad(E)=36.536 E(BOND)=2384.626 E(ANGL)=1759.752 | | E(DIHE)=650.954 E(IMPR)=166.455 E(VDW )=703.396 E(ELEC)=-14835.527 | | E(HARM)=1402.128 E(CDIH)=10.427 E(NCS )=0.000 E(NOE )=24.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1079.072 E(kin)=252.252 temperature=17.842 | | Etotal =977.930 grad(E)=1.579 E(BOND)=173.613 E(ANGL)=123.834 | | E(DIHE)=4.113 E(IMPR)=9.125 E(VDW )=96.587 E(ELEC)=209.347 | | E(HARM)=627.368 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=3.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=226.981 E(kin)=7045.714 temperature=498.357 | | Etotal =-6818.732 grad(E)=38.930 E(BOND)=2675.985 E(ANGL)=1982.768 | | E(DIHE)=652.997 E(IMPR)=168.896 E(VDW )=735.509 E(ELEC)=-14710.489 | | E(HARM)=1629.476 E(CDIH)=15.159 E(NCS )=0.000 E(NOE )=30.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=258.683 E(kin)=7069.366 temperature=500.030 | | Etotal =-6810.683 grad(E)=38.508 E(BOND)=2621.224 E(ANGL)=1903.439 | | E(DIHE)=653.868 E(IMPR)=181.837 E(VDW )=655.553 E(ELEC)=-14531.593 | | E(HARM)=1669.019 E(CDIH)=11.092 E(NCS )=0.000 E(NOE )=24.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.767 E(kin)=57.627 temperature=4.076 | | Etotal =58.823 grad(E)=0.410 E(BOND)=91.672 E(ANGL)=53.150 | | E(DIHE)=1.844 E(IMPR)=9.080 E(VDW )=53.600 E(ELEC)=85.372 | | E(HARM)=50.385 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=3.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-464.823 E(kin)=6807.397 temperature=481.501 | | Etotal =-7272.219 grad(E)=37.522 E(BOND)=2502.925 E(ANGL)=1831.596 | | E(DIHE)=652.411 E(IMPR)=174.146 E(VDW )=679.474 E(ELEC)=-14683.560 | | E(HARM)=1535.574 E(CDIH)=10.759 E(NCS )=0.000 E(NOE )=24.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1051.587 E(kin)=319.536 temperature=22.601 | | Etotal =832.418 grad(E)=1.517 E(BOND)=182.393 E(ANGL)=119.337 | | E(DIHE)=3.505 E(IMPR)=11.916 E(VDW )=81.690 E(ELEC)=220.570 | | E(HARM)=464.621 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=3.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=107.331 E(kin)=7033.684 temperature=497.507 | | Etotal =-6926.353 grad(E)=38.331 E(BOND)=2590.252 E(ANGL)=1886.927 | | E(DIHE)=645.552 E(IMPR)=169.412 E(VDW )=669.776 E(ELEC)=-14543.639 | | E(HARM)=1618.300 E(CDIH)=13.841 E(NCS )=0.000 E(NOE )=23.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=109.913 E(kin)=7087.793 temperature=501.334 | | Etotal =-6977.879 grad(E)=38.217 E(BOND)=2585.876 E(ANGL)=1883.005 | | E(DIHE)=649.358 E(IMPR)=173.451 E(VDW )=695.688 E(ELEC)=-14624.009 | | E(HARM)=1619.777 E(CDIH)=10.932 E(NCS )=0.000 E(NOE )=28.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.750 E(kin)=91.099 temperature=6.444 | | Etotal =88.806 grad(E)=0.740 E(BOND)=77.932 E(ANGL)=48.143 | | E(DIHE)=2.745 E(IMPR)=7.718 E(VDW )=23.170 E(ELEC)=62.841 | | E(HARM)=13.672 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=6.163 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-273.244 E(kin)=6900.862 temperature=488.112 | | Etotal =-7174.106 grad(E)=37.754 E(BOND)=2530.576 E(ANGL)=1848.732 | | E(DIHE)=651.393 E(IMPR)=173.914 E(VDW )=684.879 E(ELEC)=-14663.709 | | E(HARM)=1563.642 E(CDIH)=10.817 E(NCS )=0.000 E(NOE )=25.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=900.753 E(kin)=297.165 temperature=21.019 | | Etotal =695.577 grad(E)=1.351 E(BOND)=160.411 E(ANGL)=104.183 | | E(DIHE)=3.574 E(IMPR)=10.706 E(VDW )=68.456 E(ELEC)=185.846 | | E(HARM)=381.514 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=4.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-41.454 E(kin)=7339.688 temperature=519.151 | | Etotal =-7381.142 grad(E)=36.882 E(BOND)=2378.583 E(ANGL)=1769.180 | | E(DIHE)=649.916 E(IMPR)=170.310 E(VDW )=684.147 E(ELEC)=-14614.367 | | E(HARM)=1534.509 E(CDIH)=14.697 E(NCS )=0.000 E(NOE )=31.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=109.984 E(kin)=7101.030 temperature=502.270 | | Etotal =-6991.046 grad(E)=38.174 E(BOND)=2572.336 E(ANGL)=1916.135 | | E(DIHE)=650.873 E(IMPR)=178.158 E(VDW )=699.849 E(ELEC)=-14680.418 | | E(HARM)=1632.419 E(CDIH)=14.508 E(NCS )=0.000 E(NOE )=25.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.318 E(kin)=86.484 temperature=6.117 | | Etotal =118.768 grad(E)=0.555 E(BOND)=83.292 E(ANGL)=58.471 | | E(DIHE)=2.082 E(IMPR)=8.942 E(VDW )=24.839 E(ELEC)=102.770 | | E(HARM)=43.881 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=3.213 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-177.437 E(kin)=6950.904 temperature=491.651 | | Etotal =-7128.341 grad(E)=37.859 E(BOND)=2541.016 E(ANGL)=1865.583 | | E(DIHE)=651.263 E(IMPR)=174.975 E(VDW )=688.621 E(ELEC)=-14667.886 | | E(HARM)=1580.836 E(CDIH)=11.740 E(NCS )=0.000 E(NOE )=25.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=797.824 E(kin)=274.978 temperature=19.450 | | Etotal =610.475 grad(E)=1.216 E(BOND)=146.151 E(ANGL)=99.233 | | E(DIHE)=3.273 E(IMPR)=10.456 E(VDW )=60.917 E(ELEC)=169.106 | | E(HARM)=332.465 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=4.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/ps] : -0.02319 -0.01078 0.03038 ang. mom. [amu A/ps] :-266374.37964-166774.51371 -5029.24346 kin. ener. [Kcal/mol] : 0.44690 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: 4743 atoms have been selected out of 4743 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4743 atoms have been selected out of 4743 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4743 SELRPN: 0 atoms have been selected out of 4743 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/ps] : -0.06761 -0.00877 -0.02450 ang. mom. [amu A/ps] : 177837.28989 210668.01779 138394.84149 kin. ener. [Kcal/mol] : 1.48739 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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 12463 exclusions, 4287 interactions(1-4) and 8176 GB exclusions NBONDS: found 463590 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)=-625.149 E(kin)=6990.670 temperature=494.464 | | Etotal =-7615.820 grad(E)=36.400 E(BOND)=2378.583 E(ANGL)=1769.180 | | E(DIHE)=1949.747 E(IMPR)=170.310 E(VDW )=684.147 E(ELEC)=-14614.367 | | E(HARM)=0.000 E(CDIH)=14.697 E(NCS )=0.000 E(NOE )=31.884 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-192.655 E(kin)=7135.667 temperature=504.720 | | Etotal =-7328.322 grad(E)=37.062 E(BOND)=2303.419 E(ANGL)=2062.856 | | E(DIHE)=1709.173 E(IMPR)=197.780 E(VDW )=531.603 E(ELEC)=-14200.142 | | E(HARM)=0.000 E(CDIH)=16.507 E(NCS )=0.000 E(NOE )=50.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-273.364 E(kin)=7019.755 temperature=496.521 | | Etotal =-7293.118 grad(E)=36.989 E(BOND)=2452.856 E(ANGL)=1966.610 | | E(DIHE)=1795.575 E(IMPR)=191.186 E(VDW )=716.104 E(ELEC)=-14461.079 | | E(HARM)=0.000 E(CDIH)=15.995 E(NCS )=0.000 E(NOE )=29.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=184.010 E(kin)=100.250 temperature=7.091 | | Etotal =165.591 grad(E)=0.402 E(BOND)=87.057 E(ANGL)=87.723 | | E(DIHE)=69.860 E(IMPR)=11.796 E(VDW )=96.852 E(ELEC)=173.437 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=9.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-498.908 E(kin)=6993.540 temperature=494.667 | | Etotal =-7492.448 grad(E)=37.438 E(BOND)=2385.244 E(ANGL)=2083.234 | | E(DIHE)=1635.114 E(IMPR)=224.600 E(VDW )=367.829 E(ELEC)=-14244.347 | | E(HARM)=0.000 E(CDIH)=14.332 E(NCS )=0.000 E(NOE )=41.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-424.056 E(kin)=7105.280 temperature=502.571 | | Etotal =-7529.336 grad(E)=36.750 E(BOND)=2404.647 E(ANGL)=1999.517 | | E(DIHE)=1649.109 E(IMPR)=216.389 E(VDW )=409.762 E(ELEC)=-14260.710 | | E(HARM)=0.000 E(CDIH)=15.567 E(NCS )=0.000 E(NOE )=36.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.780 E(kin)=78.662 temperature=5.564 | | Etotal =91.768 grad(E)=0.509 E(BOND)=80.390 E(ANGL)=47.134 | | E(DIHE)=25.255 E(IMPR)=7.724 E(VDW )=49.871 E(ELEC)=61.659 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=6.267 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-348.710 E(kin)=7062.518 temperature=499.546 | | Etotal =-7411.227 grad(E)=36.870 E(BOND)=2428.751 E(ANGL)=1983.064 | | E(DIHE)=1722.342 E(IMPR)=203.787 E(VDW )=562.933 E(ELEC)=-14360.894 | | E(HARM)=0.000 E(CDIH)=15.781 E(NCS )=0.000 E(NOE )=33.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.045 E(kin)=99.737 temperature=7.055 | | Etotal =178.523 grad(E)=0.474 E(BOND)=87.188 E(ANGL)=72.313 | | E(DIHE)=90.123 E(IMPR)=16.068 E(VDW )=171.450 E(ELEC)=164.250 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=8.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-740.496 E(kin)=7095.905 temperature=501.908 | | Etotal =-7836.401 grad(E)=37.011 E(BOND)=2368.487 E(ANGL)=1960.637 | | E(DIHE)=1601.552 E(IMPR)=225.848 E(VDW )=448.804 E(ELEC)=-14483.747 | | E(HARM)=0.000 E(CDIH)=14.258 E(NCS )=0.000 E(NOE )=27.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-578.914 E(kin)=7101.956 temperature=502.336 | | Etotal =-7680.869 grad(E)=36.580 E(BOND)=2386.570 E(ANGL)=2015.859 | | E(DIHE)=1600.774 E(IMPR)=217.815 E(VDW )=461.154 E(ELEC)=-14413.613 | | E(HARM)=0.000 E(CDIH)=13.992 E(NCS )=0.000 E(NOE )=36.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.868 E(kin)=62.230 temperature=4.402 | | Etotal =110.583 grad(E)=0.510 E(BOND)=89.832 E(ANGL)=48.730 | | E(DIHE)=11.437 E(IMPR)=8.431 E(VDW )=36.471 E(ELEC)=61.384 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=6.021 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-425.444 E(kin)=7075.664 temperature=500.476 | | Etotal =-7501.108 grad(E)=36.773 E(BOND)=2414.691 E(ANGL)=1993.995 | | E(DIHE)=1681.819 E(IMPR)=208.463 E(VDW )=529.007 E(ELEC)=-14378.467 | | E(HARM)=0.000 E(CDIH)=15.185 E(NCS )=0.000 E(NOE )=34.199 | | 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 150 steps ----------------------- | E(kin)+E(total)=177.310 E(kin)=90.929 temperature=6.432 | | Etotal =203.667 grad(E)=0.505 E(BOND)=90.295 E(ANGL)=67.206 | | E(DIHE)=93.502 E(IMPR)=15.477 E(VDW )=149.473 E(ELEC)=140.922 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=8.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-862.647 E(kin)=7074.489 temperature=500.393 | | Etotal =-7937.136 grad(E)=36.262 E(BOND)=2340.696 E(ANGL)=1987.204 | | E(DIHE)=1622.732 E(IMPR)=225.675 E(VDW )=532.887 E(ELEC)=-14710.319 | | E(HARM)=0.000 E(CDIH)=18.738 E(NCS )=0.000 E(NOE )=45.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-811.676 E(kin)=7081.692 temperature=500.902 | | Etotal =-7893.369 grad(E)=36.341 E(BOND)=2367.260 E(ANGL)=1980.669 | | E(DIHE)=1608.349 E(IMPR)=221.455 E(VDW )=526.315 E(ELEC)=-14645.040 | | E(HARM)=0.000 E(CDIH)=13.997 E(NCS )=0.000 E(NOE )=33.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.079 E(kin)=55.814 temperature=3.948 | | Etotal =69.629 grad(E)=0.415 E(BOND)=72.372 E(ANGL)=41.076 | | E(DIHE)=9.813 E(IMPR)=10.499 E(VDW )=25.532 E(ELEC)=70.456 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=4.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-522.002 E(kin)=7077.171 temperature=500.583 | | Etotal =-7599.173 grad(E)=36.665 E(BOND)=2402.833 E(ANGL)=1990.664 | | E(DIHE)=1663.451 E(IMPR)=211.711 E(VDW )=528.334 E(ELEC)=-14445.110 | | E(HARM)=0.000 E(CDIH)=14.888 E(NCS )=0.000 E(NOE )=34.056 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=228.064 E(kin)=83.587 temperature=5.912 | | Etotal =247.331 grad(E)=0.519 E(BOND)=88.578 E(ANGL)=61.989 | | E(DIHE)=87.138 E(IMPR)=15.455 E(VDW )=130.080 E(ELEC)=171.637 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=7.345 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-996.156 E(kin)=7113.944 temperature=503.184 | | Etotal =-8110.100 grad(E)=35.777 E(BOND)=2359.334 E(ANGL)=1976.597 | | E(DIHE)=1568.975 E(IMPR)=245.364 E(VDW )=466.753 E(ELEC)=-14767.396 | | E(HARM)=0.000 E(CDIH)=13.228 E(NCS )=0.000 E(NOE )=27.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-925.011 E(kin)=7085.710 temperature=501.187 | | Etotal =-8010.721 grad(E)=36.151 E(BOND)=2347.015 E(ANGL)=1993.624 | | E(DIHE)=1597.073 E(IMPR)=227.870 E(VDW )=497.920 E(ELEC)=-14725.942 | | E(HARM)=0.000 E(CDIH)=15.255 E(NCS )=0.000 E(NOE )=36.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.718 E(kin)=53.362 temperature=3.774 | | Etotal =59.225 grad(E)=0.234 E(BOND)=77.140 E(ANGL)=33.495 | | E(DIHE)=16.404 E(IMPR)=10.659 E(VDW )=26.888 E(ELEC)=70.411 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=4.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-602.604 E(kin)=7078.879 temperature=500.703 | | Etotal =-7681.483 grad(E)=36.562 E(BOND)=2391.670 E(ANGL)=1991.256 | | E(DIHE)=1650.176 E(IMPR)=214.943 E(VDW )=522.251 E(ELEC)=-14501.277 | | E(HARM)=0.000 E(CDIH)=14.961 E(NCS )=0.000 E(NOE )=34.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=260.381 E(kin)=78.553 temperature=5.556 | | Etotal =277.018 grad(E)=0.518 E(BOND)=89.250 E(ANGL)=57.445 | | E(DIHE)=82.664 E(IMPR)=15.987 E(VDW )=117.598 E(ELEC)=192.815 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=6.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1289.617 E(kin)=7062.230 temperature=499.526 | | Etotal =-8351.847 grad(E)=35.523 E(BOND)=2396.213 E(ANGL)=1929.368 | | E(DIHE)=1552.702 E(IMPR)=223.336 E(VDW )=403.841 E(ELEC)=-14906.642 | | E(HARM)=0.000 E(CDIH)=15.190 E(NCS )=0.000 E(NOE )=34.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1157.296 E(kin)=7104.106 temperature=502.488 | | Etotal =-8261.402 grad(E)=35.826 E(BOND)=2320.437 E(ANGL)=1963.401 | | E(DIHE)=1558.987 E(IMPR)=229.385 E(VDW )=438.969 E(ELEC)=-14825.550 | | E(HARM)=0.000 E(CDIH)=14.463 E(NCS )=0.000 E(NOE )=38.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.199 E(kin)=34.034 temperature=2.407 | | Etotal =84.827 grad(E)=0.215 E(BOND)=76.712 E(ANGL)=25.195 | | E(DIHE)=6.916 E(IMPR)=12.059 E(VDW )=20.348 E(ELEC)=51.311 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=8.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-695.053 E(kin)=7083.083 temperature=501.001 | | Etotal =-7778.136 grad(E)=36.440 E(BOND)=2379.798 E(ANGL)=1986.613 | | E(DIHE)=1634.978 E(IMPR)=217.350 E(VDW )=508.371 E(ELEC)=-14555.322 | | E(HARM)=0.000 E(CDIH)=14.878 E(NCS )=0.000 E(NOE )=35.199 | | 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 300 steps ----------------------- | E(kin)+E(total)=316.971 E(kin)=73.645 temperature=5.209 | | Etotal =334.451 grad(E)=0.554 E(BOND)=91.233 E(ANGL)=54.438 | | E(DIHE)=82.809 E(IMPR)=16.316 E(VDW )=112.057 E(ELEC)=214.533 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=7.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1282.464 E(kin)=7088.433 temperature=501.379 | | Etotal =-8370.897 grad(E)=35.648 E(BOND)=2372.282 E(ANGL)=1910.706 | | E(DIHE)=1530.824 E(IMPR)=215.209 E(VDW )=503.066 E(ELEC)=-14953.878 | | E(HARM)=0.000 E(CDIH)=16.720 E(NCS )=0.000 E(NOE )=34.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1269.986 E(kin)=7068.690 temperature=499.983 | | Etotal =-8338.676 grad(E)=35.614 E(BOND)=2298.321 E(ANGL)=1952.603 | | E(DIHE)=1550.156 E(IMPR)=217.407 E(VDW )=506.689 E(ELEC)=-14915.833 | | E(HARM)=0.000 E(CDIH)=15.992 E(NCS )=0.000 E(NOE )=35.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.389 E(kin)=35.337 temperature=2.499 | | Etotal =37.753 grad(E)=0.299 E(BOND)=60.318 E(ANGL)=30.351 | | E(DIHE)=6.998 E(IMPR)=7.804 E(VDW )=44.593 E(ELEC)=57.924 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=5.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-777.186 E(kin)=7081.027 temperature=500.855 | | Etotal =-7858.213 grad(E)=36.322 E(BOND)=2368.158 E(ANGL)=1981.755 | | E(DIHE)=1622.860 E(IMPR)=217.358 E(VDW )=508.130 E(ELEC)=-14606.824 | | E(HARM)=0.000 E(CDIH)=15.037 E(NCS )=0.000 E(NOE )=35.312 | | 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 350 steps ----------------------- | E(kin)+E(total)=355.835 E(kin)=69.660 temperature=4.927 | | Etotal =366.818 grad(E)=0.599 E(BOND)=92.016 E(ANGL)=53.041 | | E(DIHE)=82.254 E(IMPR)=15.391 E(VDW )=105.106 E(ELEC)=236.312 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=7.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1399.048 E(kin)=7022.762 temperature=496.734 | | Etotal =-8421.809 grad(E)=35.577 E(BOND)=2334.733 E(ANGL)=2002.542 | | E(DIHE)=1531.959 E(IMPR)=231.698 E(VDW )=373.115 E(ELEC)=-14948.216 | | E(HARM)=0.000 E(CDIH)=17.681 E(NCS )=0.000 E(NOE )=34.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1301.308 E(kin)=7082.099 temperature=500.931 | | Etotal =-8383.407 grad(E)=35.556 E(BOND)=2280.529 E(ANGL)=1986.810 | | E(DIHE)=1533.264 E(IMPR)=224.834 E(VDW )=429.497 E(ELEC)=-14894.776 | | E(HARM)=0.000 E(CDIH)=15.257 E(NCS )=0.000 E(NOE )=41.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.883 E(kin)=47.493 temperature=3.359 | | Etotal =63.933 grad(E)=0.139 E(BOND)=65.835 E(ANGL)=42.358 | | E(DIHE)=10.051 E(IMPR)=5.953 E(VDW )=48.490 E(ELEC)=43.642 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=8.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-842.701 E(kin)=7081.161 temperature=500.865 | | Etotal =-7923.862 grad(E)=36.226 E(BOND)=2357.204 E(ANGL)=1982.387 | | E(DIHE)=1611.661 E(IMPR)=218.293 E(VDW )=498.301 E(ELEC)=-14642.818 | | E(HARM)=0.000 E(CDIH)=15.065 E(NCS )=0.000 E(NOE )=36.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=375.522 E(kin)=67.291 temperature=4.760 | | Etotal =385.248 grad(E)=0.617 E(BOND)=93.757 E(ANGL)=51.853 | | E(DIHE)=82.526 E(IMPR)=14.758 E(VDW )=103.134 E(ELEC)=241.185 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=7.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1367.071 E(kin)=7026.023 temperature=496.965 | | Etotal =-8393.094 grad(E)=35.366 E(BOND)=2350.383 E(ANGL)=2006.300 | | E(DIHE)=1534.227 E(IMPR)=229.461 E(VDW )=379.725 E(ELEC)=-14941.355 | | E(HARM)=0.000 E(CDIH)=14.863 E(NCS )=0.000 E(NOE )=33.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1342.921 E(kin)=7064.086 temperature=499.657 | | Etotal =-8407.007 grad(E)=35.546 E(BOND)=2279.357 E(ANGL)=2012.654 | | E(DIHE)=1526.177 E(IMPR)=219.581 E(VDW )=399.242 E(ELEC)=-14896.325 | | E(HARM)=0.000 E(CDIH)=16.923 E(NCS )=0.000 E(NOE )=35.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.675 E(kin)=47.564 temperature=3.364 | | Etotal =47.832 grad(E)=0.211 E(BOND)=64.877 E(ANGL)=26.893 | | E(DIHE)=6.871 E(IMPR)=7.413 E(VDW )=46.690 E(ELEC)=51.434 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=4.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-898.281 E(kin)=7079.264 temperature=500.731 | | Etotal =-7977.545 grad(E)=36.150 E(BOND)=2348.555 E(ANGL)=1985.750 | | E(DIHE)=1602.163 E(IMPR)=218.436 E(VDW )=487.295 E(ELEC)=-14670.985 | | E(HARM)=0.000 E(CDIH)=15.271 E(NCS )=0.000 E(NOE )=35.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=387.487 E(kin)=65.613 temperature=4.641 | | Etotal =393.998 grad(E)=0.624 E(BOND)=94.233 E(ANGL)=50.605 | | E(DIHE)=82.346 E(IMPR)=14.138 E(VDW )=103.277 E(ELEC)=241.553 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=7.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1432.944 E(kin)=7088.917 temperature=501.413 | | Etotal =-8521.861 grad(E)=35.192 E(BOND)=2308.467 E(ANGL)=2001.600 | | E(DIHE)=1566.455 E(IMPR)=237.912 E(VDW )=447.071 E(ELEC)=-15127.391 | | E(HARM)=0.000 E(CDIH)=16.722 E(NCS )=0.000 E(NOE )=27.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1411.895 E(kin)=7078.637 temperature=500.686 | | Etotal =-8490.531 grad(E)=35.470 E(BOND)=2269.370 E(ANGL)=1974.049 | | E(DIHE)=1543.983 E(IMPR)=233.986 E(VDW )=420.944 E(ELEC)=-14975.363 | | E(HARM)=0.000 E(CDIH)=13.390 E(NCS )=0.000 E(NOE )=29.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.463 E(kin)=33.128 temperature=2.343 | | Etotal =41.306 grad(E)=0.196 E(BOND)=57.832 E(ANGL)=43.884 | | E(DIHE)=11.095 E(IMPR)=4.987 E(VDW )=31.903 E(ELEC)=75.571 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=4.332 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-949.643 E(kin)=7079.201 temperature=500.726 | | Etotal =-8028.844 grad(E)=36.082 E(BOND)=2340.636 E(ANGL)=1984.580 | | E(DIHE)=1596.345 E(IMPR)=219.991 E(VDW )=480.659 E(ELEC)=-14701.423 | | E(HARM)=0.000 E(CDIH)=15.083 E(NCS )=0.000 E(NOE )=35.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=398.738 E(kin)=63.122 temperature=4.465 | | Etotal =404.432 grad(E)=0.629 E(BOND)=94.290 E(ANGL)=50.096 | | E(DIHE)=80.123 E(IMPR)=14.288 E(VDW )=100.487 E(ELEC)=247.835 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=7.287 | | 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 511820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1473.889 E(kin)=7095.222 temperature=501.859 | | Etotal =-8569.112 grad(E)=35.076 E(BOND)=2282.142 E(ANGL)=1993.153 | | E(DIHE)=1533.104 E(IMPR)=248.124 E(VDW )=460.804 E(ELEC)=-15146.215 | | E(HARM)=0.000 E(CDIH)=20.799 E(NCS )=0.000 E(NOE )=38.978 | | 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)=-1508.379 E(kin)=7073.266 temperature=500.306 | | Etotal =-8581.646 grad(E)=35.376 E(BOND)=2258.944 E(ANGL)=1991.642 | | E(DIHE)=1545.851 E(IMPR)=238.548 E(VDW )=418.227 E(ELEC)=-15085.727 | | E(HARM)=0.000 E(CDIH)=20.217 E(NCS )=0.000 E(NOE )=30.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.642 E(kin)=52.471 temperature=3.711 | | Etotal =71.326 grad(E)=0.236 E(BOND)=51.527 E(ANGL)=35.880 | | E(DIHE)=14.901 E(IMPR)=8.247 E(VDW )=15.010 E(ELEC)=56.481 | | E(HARM)=0.000 E(CDIH)=4.308 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 550 steps ----------------------------- | E(kin)+E(total)=-1000.437 E(kin)=7078.661 temperature=500.688 | | Etotal =-8079.098 grad(E)=36.018 E(BOND)=2333.210 E(ANGL)=1985.222 | | E(DIHE)=1591.754 E(IMPR)=221.678 E(VDW )=474.984 E(ELEC)=-14736.360 | | E(HARM)=0.000 E(CDIH)=15.550 E(NCS )=0.000 E(NOE )=34.864 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=413.100 E(kin)=62.252 temperature=4.403 | | Etotal =417.629 grad(E)=0.637 E(BOND)=94.209 E(ANGL)=49.017 | | E(DIHE)=77.891 E(IMPR)=14.840 E(VDW )=97.582 E(ELEC)=261.408 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=7.235 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 520796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1587.731 E(kin)=7085.206 temperature=501.151 | | Etotal =-8672.937 grad(E)=35.327 E(BOND)=2329.098 E(ANGL)=1966.758 | | E(DIHE)=1516.364 E(IMPR)=224.163 E(VDW )=286.366 E(ELEC)=-15042.074 | | E(HARM)=0.000 E(CDIH)=21.090 E(NCS )=0.000 E(NOE )=25.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1515.058 E(kin)=7084.408 temperature=501.094 | | Etotal =-8599.467 grad(E)=35.376 E(BOND)=2257.288 E(ANGL)=2024.726 | | E(DIHE)=1520.078 E(IMPR)=229.240 E(VDW )=379.761 E(ELEC)=-15059.610 | | E(HARM)=0.000 E(CDIH)=17.077 E(NCS )=0.000 E(NOE )=31.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.720 E(kin)=32.633 temperature=2.308 | | Etotal =53.836 grad(E)=0.232 E(BOND)=56.319 E(ANGL)=25.322 | | E(DIHE)=8.943 E(IMPR)=10.048 E(VDW )=63.202 E(ELEC)=50.158 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=5.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1043.322 E(kin)=7079.140 temperature=500.722 | | Etotal =-8122.462 grad(E)=35.965 E(BOND)=2326.883 E(ANGL)=1988.514 | | E(DIHE)=1585.781 E(IMPR)=222.308 E(VDW )=467.049 E(ELEC)=-14763.297 | | E(HARM)=0.000 E(CDIH)=15.677 E(NCS )=0.000 E(NOE )=34.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=420.467 E(kin)=60.363 temperature=4.270 | | Etotal =425.212 grad(E)=0.639 E(BOND)=94.023 E(ANGL)=48.735 | | E(DIHE)=77.204 E(IMPR)=14.651 E(VDW )=98.763 E(ELEC)=266.141 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=7.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1727.186 E(kin)=7086.688 temperature=501.256 | | Etotal =-8813.875 grad(E)=34.975 E(BOND)=2237.767 E(ANGL)=2014.733 | | E(DIHE)=1510.174 E(IMPR)=214.472 E(VDW )=373.208 E(ELEC)=-15228.159 | | E(HARM)=0.000 E(CDIH)=20.410 E(NCS )=0.000 E(NOE )=43.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1677.409 E(kin)=7085.853 temperature=501.197 | | Etotal =-8763.262 grad(E)=35.191 E(BOND)=2228.208 E(ANGL)=1984.872 | | E(DIHE)=1528.162 E(IMPR)=225.044 E(VDW )=362.143 E(ELEC)=-15149.721 | | E(HARM)=0.000 E(CDIH)=18.317 E(NCS )=0.000 E(NOE )=39.713 | | 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)=42.837 E(kin)=40.806 temperature=2.886 | | Etotal =52.937 grad(E)=0.315 E(BOND)=56.922 E(ANGL)=38.497 | | E(DIHE)=7.271 E(IMPR)=5.319 E(VDW )=40.898 E(ELEC)=68.499 | | E(HARM)=0.000 E(CDIH)=4.386 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1092.098 E(kin)=7079.657 temperature=500.758 | | Etotal =-8171.755 grad(E)=35.905 E(BOND)=2319.293 E(ANGL)=1988.234 | | E(DIHE)=1581.349 E(IMPR)=222.519 E(VDW )=458.979 E(ELEC)=-14793.022 | | E(HARM)=0.000 E(CDIH)=15.880 E(NCS )=0.000 E(NOE )=35.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=438.045 E(kin)=59.116 temperature=4.181 | | Etotal =443.023 grad(E)=0.653 E(BOND)=95.399 E(ANGL)=48.035 | | E(DIHE)=75.775 E(IMPR)=14.172 E(VDW )=99.569 E(ELEC)=276.309 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=7.198 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 534337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1741.570 E(kin)=7113.171 temperature=503.129 | | Etotal =-8854.740 grad(E)=35.092 E(BOND)=2194.795 E(ANGL)=2025.179 | | E(DIHE)=1517.110 E(IMPR)=221.313 E(VDW )=401.322 E(ELEC)=-15264.664 | | E(HARM)=0.000 E(CDIH)=19.976 E(NCS )=0.000 E(NOE )=30.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1754.684 E(kin)=7071.788 temperature=500.202 | | Etotal =-8826.472 grad(E)=35.106 E(BOND)=2226.541 E(ANGL)=2030.124 | | E(DIHE)=1512.888 E(IMPR)=221.017 E(VDW )=433.840 E(ELEC)=-15304.732 | | E(HARM)=0.000 E(CDIH)=16.475 E(NCS )=0.000 E(NOE )=37.374 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.038 E(kin)=42.044 temperature=2.974 | | Etotal =42.945 grad(E)=0.268 E(BOND)=57.585 E(ANGL)=31.874 | | E(DIHE)=8.475 E(IMPR)=8.510 E(VDW )=32.584 E(ELEC)=60.920 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=8.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1139.425 E(kin)=7079.095 temperature=500.719 | | Etotal =-8218.520 grad(E)=35.848 E(BOND)=2312.667 E(ANGL)=1991.226 | | E(DIHE)=1576.459 E(IMPR)=222.411 E(VDW )=457.183 E(ELEC)=-14829.573 | | E(HARM)=0.000 E(CDIH)=15.923 E(NCS )=0.000 E(NOE )=35.183 | | 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 700 steps ----------------------- | E(kin)+E(total)=455.323 E(kin)=58.098 temperature=4.109 | | Etotal =459.144 grad(E)=0.666 E(BOND)=96.220 E(ANGL)=48.285 | | E(DIHE)=75.151 E(IMPR)=13.850 E(VDW )=96.559 E(ELEC)=297.533 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=7.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1722.086 E(kin)=7042.895 temperature=498.158 | | Etotal =-8764.982 grad(E)=35.643 E(BOND)=2223.439 E(ANGL)=2014.858 | | E(DIHE)=1502.258 E(IMPR)=216.884 E(VDW )=345.253 E(ELEC)=-15120.912 | | E(HARM)=0.000 E(CDIH)=11.537 E(NCS )=0.000 E(NOE )=41.701 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1722.830 E(kin)=7066.430 temperature=499.823 | | Etotal =-8789.260 grad(E)=35.192 E(BOND)=2221.570 E(ANGL)=2011.354 | | E(DIHE)=1506.594 E(IMPR)=217.574 E(VDW )=373.372 E(ELEC)=-15173.818 | | E(HARM)=0.000 E(CDIH)=18.466 E(NCS )=0.000 E(NOE )=35.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.153 E(kin)=42.838 temperature=3.030 | | Etotal =42.520 grad(E)=0.221 E(BOND)=48.126 E(ANGL)=33.670 | | E(DIHE)=10.183 E(IMPR)=4.798 E(VDW )=25.818 E(ELEC)=56.315 | | E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=4.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1178.319 E(kin)=7078.250 temperature=500.659 | | Etotal =-8256.570 grad(E)=35.804 E(BOND)=2306.594 E(ANGL)=1992.568 | | E(DIHE)=1571.801 E(IMPR)=222.089 E(VDW )=451.596 E(ELEC)=-14852.523 | | E(HARM)=0.000 E(CDIH)=16.092 E(NCS )=0.000 E(NOE )=35.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=463.355 E(kin)=57.295 temperature=4.053 | | Etotal =465.992 grad(E)=0.667 E(BOND)=96.498 E(ANGL)=47.716 | | E(DIHE)=74.711 E(IMPR)=13.492 E(VDW )=95.831 E(ELEC)=300.348 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=7.161 | | 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 546749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1793.918 E(kin)=7076.996 temperature=500.570 | | Etotal =-8870.914 grad(E)=35.576 E(BOND)=2193.455 E(ANGL)=2008.186 | | E(DIHE)=1510.363 E(IMPR)=220.491 E(VDW )=364.844 E(ELEC)=-15212.240 | | E(HARM)=0.000 E(CDIH)=16.879 E(NCS )=0.000 E(NOE )=27.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1764.885 E(kin)=7078.374 temperature=500.668 | | Etotal =-8843.259 grad(E)=35.232 E(BOND)=2229.299 E(ANGL)=2001.317 | | E(DIHE)=1503.531 E(IMPR)=211.716 E(VDW )=369.706 E(ELEC)=-15209.472 | | E(HARM)=0.000 E(CDIH)=12.091 E(NCS )=0.000 E(NOE )=38.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.562 E(kin)=52.569 temperature=3.718 | | Etotal =58.764 grad(E)=0.334 E(BOND)=56.076 E(ANGL)=42.604 | | E(DIHE)=5.211 E(IMPR)=4.793 E(VDW )=32.466 E(ELEC)=51.418 | | E(HARM)=0.000 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=4.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1214.980 E(kin)=7078.258 temperature=500.659 | | Etotal =-8293.238 grad(E)=35.768 E(BOND)=2301.763 E(ANGL)=1993.114 | | E(DIHE)=1567.534 E(IMPR)=221.441 E(VDW )=446.478 E(ELEC)=-14874.832 | | E(HARM)=0.000 E(CDIH)=15.842 E(NCS )=0.000 E(NOE )=35.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=470.635 E(kin)=57.011 temperature=4.033 | | Etotal =473.245 grad(E)=0.666 E(BOND)=96.314 E(ANGL)=47.460 | | E(DIHE)=74.214 E(IMPR)=13.356 E(VDW )=95.228 E(ELEC)=303.647 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=7.086 | | 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 552222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1897.516 E(kin)=7015.403 temperature=496.214 | | Etotal =-8912.919 grad(E)=35.280 E(BOND)=2221.804 E(ANGL)=2039.762 | | E(DIHE)=1495.285 E(IMPR)=225.644 E(VDW )=390.942 E(ELEC)=-15334.128 | | E(HARM)=0.000 E(CDIH)=16.617 E(NCS )=0.000 E(NOE )=31.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1889.914 E(kin)=7079.556 temperature=500.751 | | Etotal =-8969.470 grad(E)=35.040 E(BOND)=2219.230 E(ANGL)=2002.316 | | E(DIHE)=1506.064 E(IMPR)=219.290 E(VDW )=396.022 E(ELEC)=-15360.192 | | E(HARM)=0.000 E(CDIH)=15.509 E(NCS )=0.000 E(NOE )=32.291 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.513 E(kin)=55.671 temperature=3.938 | | Etotal =56.443 grad(E)=0.380 E(BOND)=52.829 E(ANGL)=34.449 | | E(DIHE)=12.042 E(IMPR)=3.401 E(VDW )=26.508 E(ELEC)=48.260 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=3.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1254.682 E(kin)=7078.334 temperature=500.665 | | Etotal =-8333.016 grad(E)=35.726 E(BOND)=2296.908 E(ANGL)=1993.656 | | E(DIHE)=1563.919 E(IMPR)=221.314 E(VDW )=443.510 E(ELEC)=-14903.383 | | E(HARM)=0.000 E(CDIH)=15.823 E(NCS )=0.000 E(NOE )=35.238 | | 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 850 steps ----------------------- | E(kin)+E(total)=483.486 E(kin)=56.934 temperature=4.027 | | Etotal =486.098 grad(E)=0.674 E(BOND)=96.292 E(ANGL)=46.845 | | E(DIHE)=73.495 E(IMPR)=12.994 E(VDW )=93.366 E(ELEC)=316.160 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=6.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1850.246 E(kin)=7150.024 temperature=505.736 | | Etotal =-9000.270 grad(E)=35.043 E(BOND)=2170.134 E(ANGL)=1955.689 | | E(DIHE)=1528.999 E(IMPR)=216.395 E(VDW )=415.883 E(ELEC)=-15340.950 | | E(HARM)=0.000 E(CDIH)=27.144 E(NCS )=0.000 E(NOE )=26.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1848.258 E(kin)=7066.054 temperature=499.796 | | Etotal =-8914.313 grad(E)=35.091 E(BOND)=2216.825 E(ANGL)=1988.142 | | E(DIHE)=1521.430 E(IMPR)=212.569 E(VDW )=393.774 E(ELEC)=-15297.238 | | E(HARM)=0.000 E(CDIH)=18.581 E(NCS )=0.000 E(NOE )=31.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.512 E(kin)=51.037 temperature=3.610 | | Etotal =57.129 grad(E)=0.395 E(BOND)=51.624 E(ANGL)=36.785 | | E(DIHE)=13.583 E(IMPR)=5.060 E(VDW )=28.859 E(ELEC)=71.737 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=4.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1287.658 E(kin)=7077.652 temperature=500.617 | | Etotal =-8365.310 grad(E)=35.690 E(BOND)=2292.459 E(ANGL)=1993.349 | | E(DIHE)=1561.558 E(IMPR)=220.828 E(VDW )=440.747 E(ELEC)=-14925.263 | | E(HARM)=0.000 E(CDIH)=15.976 E(NCS )=0.000 E(NOE )=35.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=489.197 E(kin)=56.692 temperature=4.010 | | Etotal =490.993 grad(E)=0.678 E(BOND)=96.133 E(ANGL)=46.361 | | E(DIHE)=72.155 E(IMPR)=12.841 E(VDW )=91.700 E(ELEC)=320.670 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=6.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1863.039 E(kin)=7050.662 temperature=498.708 | | Etotal =-8913.701 grad(E)=35.075 E(BOND)=2149.118 E(ANGL)=2003.356 | | E(DIHE)=1515.589 E(IMPR)=227.870 E(VDW )=355.726 E(ELEC)=-15211.031 | | E(HARM)=0.000 E(CDIH)=15.115 E(NCS )=0.000 E(NOE )=30.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1904.518 E(kin)=7068.182 temperature=499.947 | | Etotal =-8972.700 grad(E)=34.994 E(BOND)=2209.719 E(ANGL)=1986.536 | | E(DIHE)=1524.777 E(IMPR)=220.800 E(VDW )=349.975 E(ELEC)=-15312.031 | | E(HARM)=0.000 E(CDIH)=19.001 E(NCS )=0.000 E(NOE )=28.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.923 E(kin)=40.040 temperature=2.832 | | Etotal =40.638 grad(E)=0.130 E(BOND)=42.223 E(ANGL)=36.316 | | E(DIHE)=6.952 E(IMPR)=4.805 E(VDW )=38.895 E(ELEC)=58.447 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=5.174 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1320.124 E(kin)=7077.154 temperature=500.581 | | Etotal =-8397.278 grad(E)=35.654 E(BOND)=2288.105 E(ANGL)=1992.991 | | E(DIHE)=1559.622 E(IMPR)=220.827 E(VDW )=435.969 E(ELEC)=-14945.620 | | E(HARM)=0.000 E(CDIH)=16.135 E(NCS )=0.000 E(NOE )=34.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=495.691 E(kin)=55.979 temperature=3.960 | | Etotal =496.858 grad(E)=0.678 E(BOND)=95.866 E(ANGL)=45.912 | | E(DIHE)=70.727 E(IMPR)=12.547 E(VDW )=91.961 E(ELEC)=324.123 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=6.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1862.393 E(kin)=7074.703 temperature=500.408 | | Etotal =-8937.096 grad(E)=34.874 E(BOND)=2138.858 E(ANGL)=2041.358 | | E(DIHE)=1537.415 E(IMPR)=233.787 E(VDW )=363.728 E(ELEC)=-15316.307 | | E(HARM)=0.000 E(CDIH)=26.954 E(NCS )=0.000 E(NOE )=37.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1892.509 E(kin)=7068.742 temperature=499.986 | | Etotal =-8961.251 grad(E)=35.000 E(BOND)=2212.692 E(ANGL)=2004.085 | | E(DIHE)=1547.149 E(IMPR)=235.633 E(VDW )=303.241 E(ELEC)=-15314.010 | | E(HARM)=0.000 E(CDIH)=16.664 E(NCS )=0.000 E(NOE )=33.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.452 E(kin)=38.518 temperature=2.724 | | Etotal =44.029 grad(E)=0.184 E(BOND)=49.986 E(ANGL)=26.216 | | E(DIHE)=12.061 E(IMPR)=4.252 E(VDW )=43.198 E(ELEC)=38.610 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=3.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1348.744 E(kin)=7076.733 temperature=500.552 | | Etotal =-8425.477 grad(E)=35.621 E(BOND)=2284.334 E(ANGL)=1993.545 | | E(DIHE)=1558.999 E(IMPR)=221.567 E(VDW )=429.333 E(ELEC)=-14964.039 | | E(HARM)=0.000 E(CDIH)=16.161 E(NCS )=0.000 E(NOE )=34.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=499.021 E(kin)=55.268 temperature=3.909 | | Etotal =499.730 grad(E)=0.678 E(BOND)=95.529 E(ANGL)=45.197 | | E(DIHE)=69.043 E(IMPR)=12.684 E(VDW )=94.679 E(ELEC)=326.073 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=6.837 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1860.912 E(kin)=7090.822 temperature=501.548 | | Etotal =-8951.734 grad(E)=34.854 E(BOND)=2188.846 E(ANGL)=2040.416 | | E(DIHE)=1541.650 E(IMPR)=228.430 E(VDW )=406.902 E(ELEC)=-15425.452 | | E(HARM)=0.000 E(CDIH)=21.545 E(NCS )=0.000 E(NOE )=45.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1854.854 E(kin)=7070.074 temperature=500.081 | | Etotal =-8924.928 grad(E)=35.051 E(BOND)=2206.618 E(ANGL)=2013.096 | | E(DIHE)=1540.770 E(IMPR)=237.178 E(VDW )=324.831 E(ELEC)=-15304.062 | | E(HARM)=0.000 E(CDIH)=19.321 E(NCS )=0.000 E(NOE )=37.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.579 E(kin)=42.731 temperature=3.022 | | Etotal =44.205 grad(E)=0.277 E(BOND)=42.394 E(ANGL)=32.114 | | E(DIHE)=5.996 E(IMPR)=7.142 E(VDW )=34.382 E(ELEC)=48.486 | | E(HARM)=0.000 E(CDIH)=7.515 E(NCS )=0.000 E(NOE )=4.976 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1372.844 E(kin)=7076.416 temperature=500.529 | | Etotal =-8449.260 grad(E)=35.594 E(BOND)=2280.633 E(ANGL)=1994.476 | | E(DIHE)=1558.131 E(IMPR)=222.310 E(VDW )=424.357 E(ELEC)=-14980.231 | | E(HARM)=0.000 E(CDIH)=16.312 E(NCS )=0.000 E(NOE )=34.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=498.792 E(kin)=54.755 temperature=3.873 | | Etotal =499.243 grad(E)=0.675 E(BOND)=95.136 E(ANGL)=44.854 | | E(DIHE)=67.503 E(IMPR)=12.911 E(VDW )=95.335 E(ELEC)=326.521 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=6.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1871.946 E(kin)=7116.800 temperature=503.386 | | Etotal =-8988.746 grad(E)=34.899 E(BOND)=2214.415 E(ANGL)=1952.443 | | E(DIHE)=1508.009 E(IMPR)=236.545 E(VDW )=364.589 E(ELEC)=-15306.182 | | E(HARM)=0.000 E(CDIH)=16.044 E(NCS )=0.000 E(NOE )=25.391 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1871.353 E(kin)=7070.545 temperature=500.114 | | Etotal =-8941.898 grad(E)=35.075 E(BOND)=2215.416 E(ANGL)=1992.994 | | E(DIHE)=1511.116 E(IMPR)=231.901 E(VDW )=354.322 E(ELEC)=-15301.335 | | E(HARM)=0.000 E(CDIH)=18.783 E(NCS )=0.000 E(NOE )=34.905 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.949 E(kin)=37.185 temperature=2.630 | | Etotal =37.933 grad(E)=0.186 E(BOND)=42.265 E(ANGL)=26.640 | | E(DIHE)=23.215 E(IMPR)=3.847 E(VDW )=44.523 E(ELEC)=61.767 | | E(HARM)=0.000 E(CDIH)=5.962 E(NCS )=0.000 E(NOE )=6.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1395.504 E(kin)=7076.149 temperature=500.510 | | Etotal =-8471.653 grad(E)=35.570 E(BOND)=2277.669 E(ANGL)=1994.409 | | E(DIHE)=1555.994 E(IMPR)=222.746 E(VDW )=421.173 E(ELEC)=-14994.826 | | E(HARM)=0.000 E(CDIH)=16.424 E(NCS )=0.000 E(NOE )=34.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=498.276 E(kin)=54.094 temperature=3.826 | | Etotal =498.508 grad(E)=0.669 E(BOND)=94.367 E(ANGL)=44.191 | | E(DIHE)=66.858 E(IMPR)=12.798 E(VDW )=94.755 E(ELEC)=326.216 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=6.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2015.754 E(kin)=7069.966 temperature=500.073 | | Etotal =-9085.721 grad(E)=34.850 E(BOND)=2234.980 E(ANGL)=1960.547 | | E(DIHE)=1501.078 E(IMPR)=209.112 E(VDW )=329.089 E(ELEC)=-15370.762 | | E(HARM)=0.000 E(CDIH)=16.235 E(NCS )=0.000 E(NOE )=34.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1944.957 E(kin)=7086.470 temperature=501.240 | | Etotal =-9031.427 grad(E)=34.996 E(BOND)=2203.485 E(ANGL)=2001.872 | | E(DIHE)=1499.574 E(IMPR)=231.810 E(VDW )=338.656 E(ELEC)=-15359.207 | | E(HARM)=0.000 E(CDIH)=13.718 E(NCS )=0.000 E(NOE )=38.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.609 E(kin)=35.827 temperature=2.534 | | Etotal =49.546 grad(E)=0.287 E(BOND)=48.058 E(ANGL)=33.050 | | E(DIHE)=11.113 E(IMPR)=12.638 E(VDW )=30.724 E(ELEC)=52.506 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=10.440 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1419.393 E(kin)=7076.598 temperature=500.542 | | Etotal =-8495.991 grad(E)=35.545 E(BOND)=2274.443 E(ANGL)=1994.734 | | E(DIHE)=1553.541 E(IMPR)=223.140 E(VDW )=417.585 E(ELEC)=-15010.669 | | E(HARM)=0.000 E(CDIH)=16.307 E(NCS )=0.000 E(NOE )=34.928 | | 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 1150 steps ----------------------- | E(kin)+E(total)=500.094 E(kin)=53.471 temperature=3.782 | | Etotal =500.843 grad(E)=0.668 E(BOND)=94.060 E(ANGL)=43.792 | | E(DIHE)=66.433 E(IMPR)=12.924 E(VDW )=94.406 E(ELEC)=327.768 | | E(HARM)=0.000 E(CDIH)=5.112 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 | ------------------------------------------------------------------------------- NBONDS: found 569017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1966.257 E(kin)=7112.773 temperature=503.101 | | Etotal =-9079.030 grad(E)=35.186 E(BOND)=2193.623 E(ANGL)=2020.909 | | E(DIHE)=1506.255 E(IMPR)=226.024 E(VDW )=230.589 E(ELEC)=-15297.456 | | E(HARM)=0.000 E(CDIH)=13.697 E(NCS )=0.000 E(NOE )=27.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1974.250 E(kin)=7065.269 temperature=499.741 | | Etotal =-9039.519 grad(E)=34.948 E(BOND)=2192.790 E(ANGL)=2016.421 | | E(DIHE)=1505.488 E(IMPR)=226.182 E(VDW )=302.599 E(ELEC)=-15330.263 | | E(HARM)=0.000 E(CDIH)=17.656 E(NCS )=0.000 E(NOE )=29.608 | | 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)=52.097 E(kin)=44.510 temperature=3.148 | | Etotal =63.530 grad(E)=0.225 E(BOND)=45.099 E(ANGL)=29.110 | | E(DIHE)=10.633 E(IMPR)=8.377 E(VDW )=31.666 E(ELEC)=63.355 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=5.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1442.512 E(kin)=7076.126 temperature=500.509 | | Etotal =-8518.638 grad(E)=35.520 E(BOND)=2271.041 E(ANGL)=1995.637 | | E(DIHE)=1551.538 E(IMPR)=223.267 E(VDW )=412.794 E(ELEC)=-15023.985 | | E(HARM)=0.000 E(CDIH)=16.363 E(NCS )=0.000 E(NOE )=34.707 | | 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 1200 steps ----------------------- | E(kin)+E(total)=502.076 E(kin)=53.176 temperature=3.761 | | Etotal =502.351 grad(E)=0.666 E(BOND)=93.966 E(ANGL)=43.496 | | E(DIHE)=65.775 E(IMPR)=12.781 E(VDW )=95.451 E(ELEC)=327.416 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=7.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2000.226 E(kin)=7031.782 temperature=497.372 | | Etotal =-9032.008 grad(E)=35.397 E(BOND)=2234.095 E(ANGL)=2032.489 | | E(DIHE)=1475.131 E(IMPR)=216.732 E(VDW )=280.504 E(ELEC)=-15338.012 | | E(HARM)=0.000 E(CDIH)=22.052 E(NCS )=0.000 E(NOE )=45.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1928.916 E(kin)=7071.599 temperature=500.188 | | Etotal =-9000.516 grad(E)=34.987 E(BOND)=2191.469 E(ANGL)=1999.680 | | E(DIHE)=1481.329 E(IMPR)=222.295 E(VDW )=253.506 E(ELEC)=-15200.424 | | E(HARM)=0.000 E(CDIH)=16.871 E(NCS )=0.000 E(NOE )=34.759 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.742 E(kin)=51.965 temperature=3.676 | | Etotal =65.779 grad(E)=0.332 E(BOND)=45.788 E(ANGL)=26.987 | | E(DIHE)=11.787 E(IMPR)=2.648 E(VDW )=9.536 E(ELEC)=65.941 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=7.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1461.968 E(kin)=7075.945 temperature=500.496 | | Etotal =-8537.913 grad(E)=35.499 E(BOND)=2267.858 E(ANGL)=1995.799 | | E(DIHE)=1548.730 E(IMPR)=223.228 E(VDW )=406.423 E(ELEC)=-15031.043 | | E(HARM)=0.000 E(CDIH)=16.383 E(NCS )=0.000 E(NOE )=34.709 | | 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 1250 steps ----------------------- | E(kin)+E(total)=501.147 E(kin)=53.136 temperature=3.758 | | Etotal =501.350 grad(E)=0.664 E(BOND)=93.826 E(ANGL)=42.965 | | E(DIHE)=65.941 E(IMPR)=12.535 E(VDW )=98.612 E(ELEC)=322.928 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=7.064 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1915.008 E(kin)=7092.325 temperature=501.654 | | Etotal =-9007.332 grad(E)=35.273 E(BOND)=2224.312 E(ANGL)=1944.307 | | E(DIHE)=1543.740 E(IMPR)=226.520 E(VDW )=199.163 E(ELEC)=-15196.241 | | E(HARM)=0.000 E(CDIH)=14.776 E(NCS )=0.000 E(NOE )=36.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1948.872 E(kin)=7059.637 temperature=499.342 | | Etotal =-9008.509 grad(E)=34.935 E(BOND)=2191.528 E(ANGL)=2004.471 | | E(DIHE)=1511.316 E(IMPR)=226.355 E(VDW )=241.009 E(ELEC)=-15233.007 | | E(HARM)=0.000 E(CDIH)=17.857 E(NCS )=0.000 E(NOE )=31.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.499 E(kin)=49.901 temperature=3.530 | | Etotal =71.854 grad(E)=0.321 E(BOND)=44.937 E(ANGL)=37.897 | | E(DIHE)=19.600 E(IMPR)=5.502 E(VDW )=70.268 E(ELEC)=116.134 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=6.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1480.695 E(kin)=7075.318 temperature=500.451 | | Etotal =-8556.013 grad(E)=35.477 E(BOND)=2264.922 E(ANGL)=1996.132 | | E(DIHE)=1547.291 E(IMPR)=223.349 E(VDW )=400.061 E(ELEC)=-15038.811 | | E(HARM)=0.000 E(CDIH)=16.440 E(NCS )=0.000 E(NOE )=34.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=500.388 E(kin)=53.107 temperature=3.756 | | Etotal =500.073 grad(E)=0.663 E(BOND)=93.584 E(ANGL)=42.814 | | E(DIHE)=65.173 E(IMPR)=12.354 E(VDW )=102.724 E(ELEC)=319.842 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=7.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2004.820 E(kin)=7084.767 temperature=501.120 | | Etotal =-9089.587 grad(E)=34.624 E(BOND)=2231.728 E(ANGL)=2021.634 | | E(DIHE)=1524.480 E(IMPR)=217.454 E(VDW )=313.942 E(ELEC)=-15450.825 | | E(HARM)=0.000 E(CDIH)=18.812 E(NCS )=0.000 E(NOE )=33.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1992.747 E(kin)=7077.814 temperature=500.628 | | Etotal =-9070.562 grad(E)=34.864 E(BOND)=2197.078 E(ANGL)=2003.718 | | E(DIHE)=1524.008 E(IMPR)=224.447 E(VDW )=305.976 E(ELEC)=-15373.266 | | E(HARM)=0.000 E(CDIH)=14.470 E(NCS )=0.000 E(NOE )=33.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.059 E(kin)=36.940 temperature=2.613 | | Etotal =40.184 grad(E)=0.226 E(BOND)=43.443 E(ANGL)=32.305 | | E(DIHE)=6.880 E(IMPR)=5.181 E(VDW )=43.278 E(ELEC)=65.467 | | E(HARM)=0.000 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=4.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1499.660 E(kin)=7075.410 temperature=500.458 | | Etotal =-8575.070 grad(E)=35.455 E(BOND)=2262.410 E(ANGL)=1996.413 | | E(DIHE)=1546.429 E(IMPR)=223.389 E(VDW )=396.576 E(ELEC)=-15051.198 | | E(HARM)=0.000 E(CDIH)=16.367 E(NCS )=0.000 E(NOE )=34.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=500.501 E(kin)=52.599 temperature=3.720 | | Etotal =500.314 grad(E)=0.663 E(BOND)=93.100 E(ANGL)=42.495 | | E(DIHE)=64.119 E(IMPR)=12.166 E(VDW )=102.696 E(ELEC)=320.403 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=6.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1859.969 E(kin)=7047.470 temperature=498.482 | | Etotal =-8907.439 grad(E)=34.844 E(BOND)=2252.229 E(ANGL)=1927.335 | | E(DIHE)=1500.739 E(IMPR)=241.728 E(VDW )=284.972 E(ELEC)=-15164.441 | | E(HARM)=0.000 E(CDIH)=15.326 E(NCS )=0.000 E(NOE )=34.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1906.946 E(kin)=7050.667 temperature=498.708 | | Etotal =-8957.614 grad(E)=34.954 E(BOND)=2197.522 E(ANGL)=1998.076 | | E(DIHE)=1513.892 E(IMPR)=237.630 E(VDW )=283.352 E(ELEC)=-15248.233 | | E(HARM)=0.000 E(CDIH)=18.457 E(NCS )=0.000 E(NOE )=41.691 | | 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)=48.772 E(kin)=31.389 temperature=2.220 | | Etotal =48.612 grad(E)=0.156 E(BOND)=37.391 E(ANGL)=42.053 | | E(DIHE)=7.091 E(IMPR)=9.326 E(VDW )=20.583 E(ELEC)=85.924 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=7.549 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-1514.206 E(kin)=7074.526 temperature=500.395 | | Etotal =-8588.732 grad(E)=35.437 E(BOND)=2260.092 E(ANGL)=1996.473 | | E(DIHE)=1545.267 E(IMPR)=223.898 E(VDW )=392.532 E(ELEC)=-15058.235 | | E(HARM)=0.000 E(CDIH)=16.441 E(NCS )=0.000 E(NOE )=34.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=497.346 E(kin)=52.194 temperature=3.692 | | Etotal =496.486 grad(E)=0.658 E(BOND)=92.482 E(ANGL)=42.480 | | E(DIHE)=63.267 E(IMPR)=12.361 E(VDW )=103.084 E(ELEC)=317.163 | | E(HARM)=0.000 E(CDIH)=4.951 E(NCS )=0.000 E(NOE )=7.128 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1848.398 E(kin)=7097.650 temperature=502.031 | | Etotal =-8946.048 grad(E)=34.919 E(BOND)=2258.073 E(ANGL)=2027.564 | | E(DIHE)=1475.970 E(IMPR)=228.380 E(VDW )=276.947 E(ELEC)=-15259.307 | | E(HARM)=0.000 E(CDIH)=18.817 E(NCS )=0.000 E(NOE )=27.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1826.880 E(kin)=7069.249 temperature=500.022 | | Etotal =-8896.129 grad(E)=34.964 E(BOND)=2198.942 E(ANGL)=2018.531 | | E(DIHE)=1485.349 E(IMPR)=226.830 E(VDW )=257.391 E(ELEC)=-15135.423 | | E(HARM)=0.000 E(CDIH)=18.467 E(NCS )=0.000 E(NOE )=33.782 | | 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)=15.287 E(kin)=36.295 temperature=2.567 | | Etotal =37.524 grad(E)=0.242 E(BOND)=41.776 E(ANGL)=30.241 | | E(DIHE)=10.094 E(IMPR)=6.630 E(VDW )=18.103 E(ELEC)=52.130 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=5.501 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1524.988 E(kin)=7074.344 temperature=500.383 | | Etotal =-8599.332 grad(E)=35.421 E(BOND)=2257.984 E(ANGL)=1997.233 | | E(DIHE)=1543.200 E(IMPR)=223.999 E(VDW )=387.872 E(ELEC)=-15060.897 | | E(HARM)=0.000 E(CDIH)=16.511 E(NCS )=0.000 E(NOE )=34.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=492.023 E(kin)=51.736 temperature=3.659 | | Etotal =491.114 grad(E)=0.654 E(BOND)=91.884 E(ANGL)=42.309 | | E(DIHE)=63.148 E(IMPR)=12.220 E(VDW )=104.304 E(ELEC)=312.115 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=7.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1788.818 E(kin)=7061.518 temperature=499.475 | | Etotal =-8850.336 grad(E)=35.099 E(BOND)=2286.111 E(ANGL)=1977.696 | | E(DIHE)=1513.473 E(IMPR)=237.994 E(VDW )=284.264 E(ELEC)=-15193.182 | | E(HARM)=0.000 E(CDIH)=11.041 E(NCS )=0.000 E(NOE )=32.267 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1802.683 E(kin)=7061.831 temperature=499.498 | | Etotal =-8864.514 grad(E)=35.054 E(BOND)=2203.097 E(ANGL)=2026.875 | | E(DIHE)=1502.329 E(IMPR)=229.001 E(VDW )=302.257 E(ELEC)=-15182.406 | | E(HARM)=0.000 E(CDIH)=20.108 E(NCS )=0.000 E(NOE )=34.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.422 E(kin)=60.113 temperature=4.252 | | Etotal =66.438 grad(E)=0.241 E(BOND)=48.014 E(ANGL)=36.435 | | E(DIHE)=12.580 E(IMPR)=8.222 E(VDW )=16.893 E(ELEC)=27.441 | | E(HARM)=0.000 E(CDIH)=6.015 E(NCS )=0.000 E(NOE )=3.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1534.244 E(kin)=7073.927 temperature=500.353 | | Etotal =-8608.172 grad(E)=35.408 E(BOND)=2256.154 E(ANGL)=1998.222 | | E(DIHE)=1541.838 E(IMPR)=224.166 E(VDW )=385.019 E(ELEC)=-15064.947 | | E(HARM)=0.000 E(CDIH)=16.631 E(NCS )=0.000 E(NOE )=34.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=486.379 E(kin)=52.085 temperature=3.684 | | Etotal =485.352 grad(E)=0.648 E(BOND)=91.298 E(ANGL)=42.461 | | E(DIHE)=62.561 E(IMPR)=12.142 E(VDW )=103.742 E(ELEC)=307.684 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=6.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1809.750 E(kin)=7062.968 temperature=499.578 | | Etotal =-8872.718 grad(E)=35.149 E(BOND)=2226.460 E(ANGL)=2017.377 | | E(DIHE)=1505.318 E(IMPR)=232.601 E(VDW )=268.062 E(ELEC)=-15175.514 | | E(HARM)=0.000 E(CDIH)=18.090 E(NCS )=0.000 E(NOE )=34.887 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1785.194 E(kin)=7071.077 temperature=500.151 | | Etotal =-8856.271 grad(E)=35.063 E(BOND)=2200.479 E(ANGL)=1998.394 | | E(DIHE)=1499.969 E(IMPR)=242.163 E(VDW )=250.931 E(ELEC)=-15097.715 | | E(HARM)=0.000 E(CDIH)=18.417 E(NCS )=0.000 E(NOE )=31.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.011 E(kin)=44.341 temperature=3.136 | | Etotal =48.298 grad(E)=0.240 E(BOND)=51.277 E(ANGL)=36.258 | | E(DIHE)=7.041 E(IMPR)=5.237 E(VDW )=30.541 E(ELEC)=49.606 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=4.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1542.339 E(kin)=7073.835 temperature=500.347 | | Etotal =-8616.175 grad(E)=35.397 E(BOND)=2254.358 E(ANGL)=1998.227 | | E(DIHE)=1540.487 E(IMPR)=224.746 E(VDW )=380.693 E(ELEC)=-15066.004 | | E(HARM)=0.000 E(CDIH)=16.689 E(NCS )=0.000 E(NOE )=34.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=480.539 E(kin)=51.856 temperature=3.668 | | Etotal =479.546 grad(E)=0.641 E(BOND)=90.818 E(ANGL)=42.276 | | E(DIHE)=61.999 E(IMPR)=12.396 E(VDW )=104.912 E(ELEC)=302.867 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=6.952 | | 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 554360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1683.232 E(kin)=7039.649 temperature=497.929 | | Etotal =-8722.881 grad(E)=35.318 E(BOND)=2236.760 E(ANGL)=2062.840 | | E(DIHE)=1504.638 E(IMPR)=232.556 E(VDW )=112.735 E(ELEC)=-14917.390 | | E(HARM)=0.000 E(CDIH)=16.593 E(NCS )=0.000 E(NOE )=28.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1792.955 E(kin)=7052.715 temperature=498.853 | | Etotal =-8845.670 grad(E)=35.114 E(BOND)=2199.009 E(ANGL)=1996.211 | | E(DIHE)=1519.348 E(IMPR)=227.651 E(VDW )=216.404 E(ELEC)=-15049.271 | | E(HARM)=0.000 E(CDIH)=12.349 E(NCS )=0.000 E(NOE )=32.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.880 E(kin)=39.029 temperature=2.761 | | Etotal =73.910 grad(E)=0.242 E(BOND)=41.378 E(ANGL)=36.891 | | E(DIHE)=8.997 E(IMPR)=5.574 E(VDW )=45.410 E(ELEC)=89.161 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=7.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1550.171 E(kin)=7073.175 temperature=500.300 | | Etotal =-8623.347 grad(E)=35.388 E(BOND)=2252.628 E(ANGL)=1998.164 | | E(DIHE)=1539.827 E(IMPR)=224.837 E(VDW )=375.559 E(ELEC)=-15065.481 | | E(HARM)=0.000 E(CDIH)=16.553 E(NCS )=0.000 E(NOE )=34.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=475.062 E(kin)=51.634 temperature=3.652 | | Etotal =473.859 grad(E)=0.635 E(BOND)=90.202 E(ANGL)=42.119 | | E(DIHE)=61.154 E(IMPR)=12.251 E(VDW )=107.444 E(ELEC)=298.528 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=6.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1669.954 E(kin)=7121.294 temperature=503.703 | | Etotal =-8791.248 grad(E)=35.009 E(BOND)=2123.922 E(ANGL)=1972.940 | | E(DIHE)=1479.532 E(IMPR)=221.167 E(VDW )=182.623 E(ELEC)=-14830.882 | | E(HARM)=0.000 E(CDIH)=17.104 E(NCS )=0.000 E(NOE )=42.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1658.496 E(kin)=7069.108 temperature=500.012 | | Etotal =-8727.604 grad(E)=35.280 E(BOND)=2209.781 E(ANGL)=2004.014 | | E(DIHE)=1491.865 E(IMPR)=226.205 E(VDW )=162.297 E(ELEC)=-14870.970 | | E(HARM)=0.000 E(CDIH)=16.647 E(NCS )=0.000 E(NOE )=32.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.569 E(kin)=52.178 temperature=3.691 | | Etotal =54.751 grad(E)=0.302 E(BOND)=52.485 E(ANGL)=35.806 | | E(DIHE)=8.727 E(IMPR)=3.790 E(VDW )=34.751 E(ELEC)=23.477 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=6.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1553.454 E(kin)=7073.052 temperature=500.291 | | Etotal =-8626.506 grad(E)=35.385 E(BOND)=2251.330 E(ANGL)=1998.341 | | E(DIHE)=1538.373 E(IMPR)=224.878 E(VDW )=369.097 E(ELEC)=-15059.587 | | E(HARM)=0.000 E(CDIH)=16.556 E(NCS )=0.000 E(NOE )=34.505 | | 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 1650 steps ----------------------- | E(kin)+E(total)=468.195 E(kin)=51.656 temperature=3.654 | | Etotal =467.064 grad(E)=0.628 E(BOND)=89.595 E(ANGL)=41.954 | | E(DIHE)=60.798 E(IMPR)=12.084 E(VDW )=112.104 E(ELEC)=295.883 | | E(HARM)=0.000 E(CDIH)=5.010 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 | ------------------------------------------------------------------------------- NBONDS: found 552910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1687.618 E(kin)=7115.115 temperature=503.266 | | Etotal =-8802.733 grad(E)=35.119 E(BOND)=2192.207 E(ANGL)=1978.428 | | E(DIHE)=1501.291 E(IMPR)=221.826 E(VDW )=240.293 E(ELEC)=-14972.751 | | E(HARM)=0.000 E(CDIH)=16.435 E(NCS )=0.000 E(NOE )=19.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1636.535 E(kin)=7071.319 temperature=500.169 | | Etotal =-8707.854 grad(E)=35.353 E(BOND)=2217.072 E(ANGL)=1989.322 | | E(DIHE)=1510.079 E(IMPR)=221.700 E(VDW )=228.392 E(ELEC)=-14921.920 | | E(HARM)=0.000 E(CDIH)=15.126 E(NCS )=0.000 E(NOE )=32.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.522 E(kin)=40.670 temperature=2.877 | | Etotal =47.120 grad(E)=0.240 E(BOND)=42.936 E(ANGL)=22.031 | | E(DIHE)=11.147 E(IMPR)=8.056 E(VDW )=28.458 E(ELEC)=58.250 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=7.815 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1555.897 E(kin)=7073.001 temperature=500.288 | | Etotal =-8628.899 grad(E)=35.384 E(BOND)=2250.322 E(ANGL)=1998.076 | | E(DIHE)=1537.541 E(IMPR)=224.785 E(VDW )=364.958 E(ELEC)=-15055.538 | | E(HARM)=0.000 E(CDIH)=16.514 E(NCS )=0.000 E(NOE )=34.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=461.490 E(kin)=51.367 temperature=3.633 | | Etotal =460.420 grad(E)=0.620 E(BOND)=88.763 E(ANGL)=41.533 | | E(DIHE)=60.118 E(IMPR)=11.997 E(VDW )=113.078 E(ELEC)=292.597 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=7.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1705.810 E(kin)=7087.431 temperature=501.308 | | Etotal =-8793.241 grad(E)=35.450 E(BOND)=2217.233 E(ANGL)=2019.590 | | E(DIHE)=1491.104 E(IMPR)=209.920 E(VDW )=288.940 E(ELEC)=-15058.314 | | E(HARM)=0.000 E(CDIH)=12.626 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1646.772 E(kin)=7071.330 temperature=500.169 | | Etotal =-8718.102 grad(E)=35.427 E(BOND)=2228.078 E(ANGL)=2036.447 | | E(DIHE)=1499.285 E(IMPR)=210.351 E(VDW )=326.882 E(ELEC)=-15060.607 | | E(HARM)=0.000 E(CDIH)=15.231 E(NCS )=0.000 E(NOE )=26.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.838 E(kin)=46.153 temperature=3.265 | | Etotal =57.644 grad(E)=0.244 E(BOND)=39.883 E(ANGL)=31.937 | | E(DIHE)=11.375 E(IMPR)=7.776 E(VDW )=32.027 E(ELEC)=27.810 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=5.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1558.494 E(kin)=7072.953 temperature=500.284 | | Etotal =-8631.447 grad(E)=35.385 E(BOND)=2249.687 E(ANGL)=1999.172 | | E(DIHE)=1536.448 E(IMPR)=224.373 E(VDW )=363.870 E(ELEC)=-15055.683 | | E(HARM)=0.000 E(CDIH)=16.477 E(NCS )=0.000 E(NOE )=34.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=455.144 E(kin)=51.226 temperature=3.623 | | Etotal =454.143 grad(E)=0.612 E(BOND)=87.824 E(ANGL)=41.781 | | E(DIHE)=59.626 E(IMPR)=12.138 E(VDW )=111.763 E(ELEC)=288.426 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=7.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1613.301 E(kin)=7012.946 temperature=496.040 | | Etotal =-8626.247 grad(E)=35.527 E(BOND)=2279.740 E(ANGL)=1963.956 | | E(DIHE)=1499.668 E(IMPR)=225.130 E(VDW )=265.329 E(ELEC)=-14914.125 | | E(HARM)=0.000 E(CDIH)=10.989 E(NCS )=0.000 E(NOE )=43.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1662.309 E(kin)=7055.732 temperature=499.066 | | Etotal =-8718.041 grad(E)=35.322 E(BOND)=2220.139 E(ANGL)=1994.961 | | E(DIHE)=1488.544 E(IMPR)=216.804 E(VDW )=247.823 E(ELEC)=-14935.653 | | E(HARM)=0.000 E(CDIH)=16.188 E(NCS )=0.000 E(NOE )=33.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.042 E(kin)=38.438 temperature=2.719 | | Etotal =48.223 grad(E)=0.182 E(BOND)=41.036 E(ANGL)=34.902 | | E(DIHE)=11.475 E(IMPR)=7.150 E(VDW )=27.478 E(ELEC)=66.304 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=5.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1561.378 E(kin)=7072.475 temperature=500.250 | | Etotal =-8633.853 grad(E)=35.384 E(BOND)=2248.866 E(ANGL)=1999.055 | | E(DIHE)=1535.118 E(IMPR)=224.162 E(VDW )=360.647 E(ELEC)=-15052.349 | | E(HARM)=0.000 E(CDIH)=16.469 E(NCS )=0.000 E(NOE )=34.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=449.136 E(kin)=50.993 temperature=3.607 | | Etotal =448.089 grad(E)=0.604 E(BOND)=87.001 E(ANGL)=41.611 | | E(DIHE)=59.348 E(IMPR)=12.091 E(VDW )=111.931 E(ELEC)=285.289 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=7.066 | | 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 551493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1726.005 E(kin)=7087.415 temperature=501.307 | | Etotal =-8813.420 grad(E)=35.201 E(BOND)=2212.205 E(ANGL)=1980.796 | | E(DIHE)=1502.018 E(IMPR)=222.436 E(VDW )=169.534 E(ELEC)=-14949.497 | | E(HARM)=0.000 E(CDIH)=22.109 E(NCS )=0.000 E(NOE )=26.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1694.443 E(kin)=7084.516 temperature=501.102 | | Etotal =-8778.958 grad(E)=35.240 E(BOND)=2224.741 E(ANGL)=2019.194 | | E(DIHE)=1500.033 E(IMPR)=219.910 E(VDW )=216.336 E(ELEC)=-15005.981 | | E(HARM)=0.000 E(CDIH)=15.822 E(NCS )=0.000 E(NOE )=30.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.161 E(kin)=42.420 temperature=3.000 | | Etotal =59.000 grad(E)=0.247 E(BOND)=36.382 E(ANGL)=37.362 | | E(DIHE)=13.463 E(IMPR)=6.715 E(VDW )=30.584 E(ELEC)=40.599 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=6.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1564.974 E(kin)=7072.800 temperature=500.273 | | Etotal =-8637.774 grad(E)=35.380 E(BOND)=2248.214 E(ANGL)=1999.600 | | E(DIHE)=1534.169 E(IMPR)=224.047 E(VDW )=356.746 E(ELEC)=-15051.095 | | E(HARM)=0.000 E(CDIH)=16.452 E(NCS )=0.000 E(NOE )=34.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=443.639 E(kin)=50.818 temperature=3.594 | | Etotal =442.725 grad(E)=0.598 E(BOND)=86.114 E(ANGL)=41.630 | | E(DIHE)=58.858 E(IMPR)=11.998 E(VDW )=112.973 E(ELEC)=281.587 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=7.068 | | 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 550759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1645.136 E(kin)=7045.370 temperature=498.333 | | Etotal =-8690.506 grad(E)=35.348 E(BOND)=2223.648 E(ANGL)=1993.661 | | E(DIHE)=1496.330 E(IMPR)=223.755 E(VDW )=252.282 E(ELEC)=-14927.385 | | E(HARM)=0.000 E(CDIH)=15.276 E(NCS )=0.000 E(NOE )=31.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1695.224 E(kin)=7057.677 temperature=499.204 | | Etotal =-8752.901 grad(E)=35.262 E(BOND)=2225.482 E(ANGL)=1966.418 | | E(DIHE)=1499.811 E(IMPR)=222.968 E(VDW )=204.345 E(ELEC)=-14923.116 | | E(HARM)=0.000 E(CDIH)=17.605 E(NCS )=0.000 E(NOE )=33.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.913 E(kin)=36.408 temperature=2.575 | | Etotal =53.842 grad(E)=0.218 E(BOND)=37.464 E(ANGL)=32.508 | | E(DIHE)=6.284 E(IMPR)=6.293 E(VDW )=29.551 E(ELEC)=28.240 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=8.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1568.402 E(kin)=7072.403 temperature=500.245 | | Etotal =-8640.804 grad(E)=35.377 E(BOND)=2247.616 E(ANGL)=1998.726 | | E(DIHE)=1533.265 E(IMPR)=224.019 E(VDW )=352.736 E(ELEC)=-15047.727 | | E(HARM)=0.000 E(CDIH)=16.482 E(NCS )=0.000 E(NOE )=34.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=438.305 E(kin)=50.549 temperature=3.575 | | Etotal =437.336 grad(E)=0.591 E(BOND)=85.268 E(ANGL)=41.755 | | E(DIHE)=58.347 E(IMPR)=11.884 E(VDW )=114.215 E(ELEC)=278.649 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=7.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1698.215 E(kin)=7183.361 temperature=508.094 | | Etotal =-8881.576 grad(E)=34.676 E(BOND)=2157.289 E(ANGL)=1953.948 | | E(DIHE)=1483.726 E(IMPR)=212.390 E(VDW )=280.031 E(ELEC)=-15014.640 | | E(HARM)=0.000 E(CDIH)=17.261 E(NCS )=0.000 E(NOE )=28.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1690.108 E(kin)=7078.493 temperature=500.676 | | Etotal =-8768.601 grad(E)=35.273 E(BOND)=2229.841 E(ANGL)=1980.013 | | E(DIHE)=1496.165 E(IMPR)=220.294 E(VDW )=251.495 E(ELEC)=-14998.316 | | E(HARM)=0.000 E(CDIH)=17.442 E(NCS )=0.000 E(NOE )=34.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.897 E(kin)=50.446 temperature=3.568 | | Etotal =53.308 grad(E)=0.343 E(BOND)=43.772 E(ANGL)=48.998 | | E(DIHE)=5.475 E(IMPR)=6.551 E(VDW )=15.718 E(ELEC)=40.609 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=4.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1571.522 E(kin)=7072.559 temperature=500.256 | | Etotal =-8644.081 grad(E)=35.374 E(BOND)=2247.160 E(ANGL)=1998.247 | | E(DIHE)=1532.314 E(IMPR)=223.923 E(VDW )=350.140 E(ELEC)=-15046.461 | | E(HARM)=0.000 E(CDIH)=16.507 E(NCS )=0.000 E(NOE )=34.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=433.099 E(kin)=50.556 temperature=3.576 | | Etotal =432.249 grad(E)=0.587 E(BOND)=84.506 E(ANGL)=42.061 | | E(DIHE)=57.898 E(IMPR)=11.792 E(VDW )=113.899 E(ELEC)=275.241 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=7.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1691.434 E(kin)=7054.032 temperature=498.946 | | Etotal =-8745.467 grad(E)=35.147 E(BOND)=2240.011 E(ANGL)=2025.763 | | E(DIHE)=1512.999 E(IMPR)=218.537 E(VDW )=104.851 E(ELEC)=-14898.471 | | E(HARM)=0.000 E(CDIH)=18.173 E(NCS )=0.000 E(NOE )=32.669 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1699.186 E(kin)=7065.998 temperature=499.792 | | Etotal =-8765.184 grad(E)=35.240 E(BOND)=2214.868 E(ANGL)=2004.982 | | E(DIHE)=1503.649 E(IMPR)=213.039 E(VDW )=222.548 E(ELEC)=-14972.154 | | E(HARM)=0.000 E(CDIH)=18.615 E(NCS )=0.000 E(NOE )=29.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.283 E(kin)=31.621 temperature=2.237 | | Etotal =32.153 grad(E)=0.226 E(BOND)=37.317 E(ANGL)=38.876 | | E(DIHE)=7.794 E(IMPR)=4.947 E(VDW )=74.319 E(ELEC)=71.134 | | E(HARM)=0.000 E(CDIH)=4.464 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 2000 steps ----------------------------- | E(kin)+E(total)=-1574.714 E(kin)=7072.395 temperature=500.245 | | Etotal =-8647.108 grad(E)=35.371 E(BOND)=2246.353 E(ANGL)=1998.415 | | E(DIHE)=1531.597 E(IMPR)=223.651 E(VDW )=346.950 E(ELEC)=-15044.603 | | E(HARM)=0.000 E(CDIH)=16.559 E(NCS )=0.000 E(NOE )=33.968 | | 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 2000 steps ----------------------- | E(kin)+E(total)=428.119 E(kin)=50.180 temperature=3.549 | | Etotal =427.261 grad(E)=0.581 E(BOND)=83.803 E(ANGL)=41.997 | | E(DIHE)=57.358 E(IMPR)=11.793 E(VDW )=114.820 E(ELEC)=272.259 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=7.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4743 SELRPN: 0 atoms have been selected out of 4743 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 4743 SELRPN: 849 atoms have been selected out of 4743 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 4743 SELRPN: 849 atoms have been selected out of 4743 SELRPN: 849 atoms have been selected out of 4743 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 95 atoms have been selected out of 4743 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/ps] : -0.00767 -0.01844 0.02917 ang. mom. [amu A/ps] : 10133.38055 31179.12727 81606.01277 kin. ener. [Kcal/mol] : 0.35421 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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 12463 exclusions, 4287 interactions(1-4) and 8176 GB exclusions NBONDS: found 549549 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)=-492.361 E(kin)=7138.191 temperature=504.899 | | Etotal =-7630.551 grad(E)=34.642 E(BOND)=2197.843 E(ANGL)=2086.765 | | E(DIHE)=2521.666 E(IMPR)=305.952 E(VDW )=104.851 E(ELEC)=-14898.471 | | E(HARM)=0.000 E(CDIH)=18.173 E(NCS )=0.000 E(NOE )=32.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-675.575 E(kin)=7137.181 temperature=504.827 | | Etotal =-7812.757 grad(E)=35.197 E(BOND)=2241.246 E(ANGL)=2022.410 | | E(DIHE)=2326.979 E(IMPR)=273.966 E(VDW )=224.739 E(ELEC)=-14960.707 | | E(HARM)=0.000 E(CDIH)=27.262 E(NCS )=0.000 E(NOE )=31.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-571.899 E(kin)=7093.741 temperature=501.755 | | Etotal =-7665.640 grad(E)=35.638 E(BOND)=2264.321 E(ANGL)=2072.823 | | E(DIHE)=2396.434 E(IMPR)=274.257 E(VDW )=192.038 E(ELEC)=-14913.462 | | E(HARM)=0.000 E(CDIH)=18.242 E(NCS )=0.000 E(NOE )=29.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.387 E(kin)=53.967 temperature=3.817 | | Etotal =80.072 grad(E)=0.526 E(BOND)=34.689 E(ANGL)=50.579 | | E(DIHE)=47.091 E(IMPR)=12.908 E(VDW )=40.877 E(ELEC)=51.029 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=2.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-584.519 E(kin)=7092.146 temperature=501.642 | | Etotal =-7676.665 grad(E)=35.914 E(BOND)=2271.806 E(ANGL)=1976.729 | | E(DIHE)=2337.873 E(IMPR)=258.009 E(VDW )=335.388 E(ELEC)=-14904.050 | | E(HARM)=0.000 E(CDIH)=20.348 E(NCS )=0.000 E(NOE )=27.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-655.290 E(kin)=7058.167 temperature=499.238 | | Etotal =-7713.457 grad(E)=35.570 E(BOND)=2261.373 E(ANGL)=2004.764 | | E(DIHE)=2343.093 E(IMPR)=268.528 E(VDW )=268.417 E(ELEC)=-14910.744 | | E(HARM)=0.000 E(CDIH)=16.510 E(NCS )=0.000 E(NOE )=34.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.727 E(kin)=46.709 temperature=3.304 | | Etotal =60.653 grad(E)=0.352 E(BOND)=34.114 E(ANGL)=50.992 | | E(DIHE)=11.353 E(IMPR)=9.053 E(VDW )=35.877 E(ELEC)=42.014 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=2.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-613.595 E(kin)=7075.954 temperature=500.496 | | Etotal =-7689.548 grad(E)=35.604 E(BOND)=2262.847 E(ANGL)=2038.793 | | E(DIHE)=2369.764 E(IMPR)=271.392 E(VDW )=230.228 E(ELEC)=-14912.103 | | E(HARM)=0.000 E(CDIH)=17.376 E(NCS )=0.000 E(NOE )=32.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=61.524 E(kin)=53.512 temperature=3.785 | | Etotal =74.946 grad(E)=0.449 E(BOND)=34.434 E(ANGL)=61.133 | | E(DIHE)=43.412 E(IMPR)=11.511 E(VDW )=54.198 E(ELEC)=46.759 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=3.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-857.914 E(kin)=7070.868 temperature=500.137 | | Etotal =-7928.783 grad(E)=35.281 E(BOND)=2196.944 E(ANGL)=2000.062 | | E(DIHE)=2310.093 E(IMPR)=278.757 E(VDW )=186.759 E(ELEC)=-14950.759 | | E(HARM)=0.000 E(CDIH)=21.040 E(NCS )=0.000 E(NOE )=28.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-751.277 E(kin)=7101.007 temperature=502.269 | | Etotal =-7852.284 grad(E)=35.486 E(BOND)=2251.259 E(ANGL)=1992.938 | | E(DIHE)=2306.868 E(IMPR)=264.105 E(VDW )=276.097 E(ELEC)=-14994.620 | | E(HARM)=0.000 E(CDIH)=18.725 E(NCS )=0.000 E(NOE )=32.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.187 E(kin)=36.835 temperature=2.605 | | Etotal =88.942 grad(E)=0.259 E(BOND)=33.333 E(ANGL)=33.711 | | E(DIHE)=14.134 E(IMPR)=10.457 E(VDW )=51.173 E(ELEC)=36.040 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=9.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-659.489 E(kin)=7084.305 temperature=501.087 | | Etotal =-7743.794 grad(E)=35.565 E(BOND)=2258.984 E(ANGL)=2023.508 | | E(DIHE)=2348.798 E(IMPR)=268.963 E(VDW )=245.517 E(ELEC)=-14939.608 | | E(HARM)=0.000 E(CDIH)=17.826 E(NCS )=0.000 E(NOE )=32.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=98.136 E(kin)=50.007 temperature=3.537 | | Etotal =110.754 grad(E)=0.400 E(BOND)=34.506 E(ANGL)=57.771 | | E(DIHE)=46.926 E(IMPR)=11.687 E(VDW )=57.435 E(ELEC)=58.341 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=6.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-886.478 E(kin)=7174.346 temperature=507.456 | | Etotal =-8060.824 grad(E)=35.152 E(BOND)=2178.071 E(ANGL)=1959.484 | | E(DIHE)=2317.392 E(IMPR)=254.320 E(VDW )=140.495 E(ELEC)=-14965.327 | | E(HARM)=0.000 E(CDIH)=13.774 E(NCS )=0.000 E(NOE )=40.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-809.437 E(kin)=7075.209 temperature=500.444 | | Etotal =-7884.647 grad(E)=35.465 E(BOND)=2244.510 E(ANGL)=1984.982 | | E(DIHE)=2322.496 E(IMPR)=261.722 E(VDW )=193.093 E(ELEC)=-14945.727 | | E(HARM)=0.000 E(CDIH)=17.440 E(NCS )=0.000 E(NOE )=36.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.612 E(kin)=49.363 temperature=3.492 | | Etotal =62.217 grad(E)=0.285 E(BOND)=38.275 E(ANGL)=34.116 | | E(DIHE)=8.873 E(IMPR)=6.805 E(VDW )=26.540 E(ELEC)=34.463 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=5.382 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-696.976 E(kin)=7082.031 temperature=500.926 | | Etotal =-7779.007 grad(E)=35.540 E(BOND)=2255.366 E(ANGL)=2013.877 | | E(DIHE)=2342.223 E(IMPR)=267.153 E(VDW )=232.411 E(ELEC)=-14941.138 | | E(HARM)=0.000 E(CDIH)=17.729 E(NCS )=0.000 E(NOE )=33.372 | | 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 200 steps ----------------------- | E(kin)+E(total)=108.042 E(kin)=50.002 temperature=3.537 | | Etotal =117.846 grad(E)=0.377 E(BOND)=36.035 E(ANGL)=55.429 | | E(DIHE)=42.437 E(IMPR)=11.128 E(VDW )=56.262 E(ELEC)=53.448 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=6.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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 4743 SELRPN: 849 atoms have been selected out of 4743 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 4743 SELRPN: 849 atoms have been selected out of 4743 SELRPN: 849 atoms have been selected out of 4743 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 95 atoms have been selected out of 4743 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/ps] : -0.00314 0.07163 -0.04664 ang. mom. [amu A/ps] :-155992.65273-228080.82777 255810.07216 kin. ener. [Kcal/mol] : 2.07320 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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)=-1182.548 E(kin)=6756.847 temperature=477.925 | | Etotal =-7939.395 grad(E)=34.698 E(BOND)=2139.911 E(ANGL)=2017.345 | | E(DIHE)=2317.392 E(IMPR)=356.049 E(VDW )=140.495 E(ELEC)=-14965.327 | | E(HARM)=0.000 E(CDIH)=13.774 E(NCS )=0.000 E(NOE )=40.966 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 554621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1475.742 E(kin)=6807.447 temperature=481.504 | | Etotal =-8283.190 grad(E)=34.512 E(BOND)=2162.479 E(ANGL)=1846.991 | | E(DIHE)=2302.861 E(IMPR)=304.596 E(VDW )=223.339 E(ELEC)=-15176.353 | | E(HARM)=0.000 E(CDIH)=20.330 E(NCS )=0.000 E(NOE )=32.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1293.588 E(kin)=6754.230 temperature=477.740 | | Etotal =-8047.818 grad(E)=34.764 E(BOND)=2206.646 E(ANGL)=1905.688 | | E(DIHE)=2300.605 E(IMPR)=313.495 E(VDW )=251.797 E(ELEC)=-15077.622 | | E(HARM)=0.000 E(CDIH)=13.897 E(NCS )=0.000 E(NOE )=37.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.764 E(kin)=63.261 temperature=4.475 | | Etotal =106.822 grad(E)=0.323 E(BOND)=49.114 E(ANGL)=33.860 | | E(DIHE)=9.081 E(IMPR)=18.348 E(VDW )=42.575 E(ELEC)=69.507 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=3.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1480.015 E(kin)=6687.437 temperature=473.016 | | Etotal =-8167.453 grad(E)=34.881 E(BOND)=2177.324 E(ANGL)=1906.177 | | E(DIHE)=2300.829 E(IMPR)=287.645 E(VDW )=240.150 E(ELEC)=-15131.182 | | E(HARM)=0.000 E(CDIH)=9.356 E(NCS )=0.000 E(NOE )=42.249 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1461.138 E(kin)=6712.645 temperature=474.799 | | Etotal =-8173.783 grad(E)=34.567 E(BOND)=2186.849 E(ANGL)=1865.353 | | E(DIHE)=2314.731 E(IMPR)=298.467 E(VDW )=239.613 E(ELEC)=-15128.422 | | E(HARM)=0.000 E(CDIH)=16.707 E(NCS )=0.000 E(NOE )=32.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.601 E(kin)=49.332 temperature=3.489 | | Etotal =56.066 grad(E)=0.222 E(BOND)=38.505 E(ANGL)=26.973 | | E(DIHE)=6.964 E(IMPR)=11.560 E(VDW )=15.598 E(ELEC)=40.888 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=4.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1377.363 E(kin)=6733.438 temperature=476.270 | | Etotal =-8110.800 grad(E)=34.665 E(BOND)=2196.747 E(ANGL)=1885.520 | | E(DIHE)=2307.668 E(IMPR)=305.981 E(VDW )=245.705 E(ELEC)=-15103.022 | | E(HARM)=0.000 E(CDIH)=15.302 E(NCS )=0.000 E(NOE )=35.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=100.261 E(kin)=60.416 temperature=4.273 | | Etotal =106.038 grad(E)=0.294 E(BOND)=45.226 E(ANGL)=36.657 | | E(DIHE)=10.741 E(IMPR)=17.076 E(VDW )=32.636 E(ELEC)=62.424 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=4.484 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 554721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1498.212 E(kin)=6709.373 temperature=474.567 | | Etotal =-8207.585 grad(E)=34.687 E(BOND)=2144.802 E(ANGL)=1922.569 | | E(DIHE)=2286.487 E(IMPR)=269.268 E(VDW )=255.282 E(ELEC)=-15141.595 | | E(HARM)=0.000 E(CDIH)=22.560 E(NCS )=0.000 E(NOE )=33.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1483.565 E(kin)=6718.885 temperature=475.240 | | Etotal =-8202.450 grad(E)=34.531 E(BOND)=2186.310 E(ANGL)=1882.762 | | E(DIHE)=2292.352 E(IMPR)=294.171 E(VDW )=280.094 E(ELEC)=-15193.482 | | E(HARM)=0.000 E(CDIH)=17.674 E(NCS )=0.000 E(NOE )=37.670 | | 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)=14.728 E(kin)=34.498 temperature=2.440 | | Etotal =36.844 grad(E)=0.227 E(BOND)=40.685 E(ANGL)=29.805 | | E(DIHE)=10.772 E(IMPR)=16.361 E(VDW )=26.661 E(ELEC)=30.950 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=5.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1412.764 E(kin)=6728.587 temperature=475.926 | | Etotal =-8141.350 grad(E)=34.621 E(BOND)=2193.268 E(ANGL)=1884.601 | | E(DIHE)=2302.563 E(IMPR)=302.044 E(VDW )=257.168 E(ELEC)=-15133.176 | | E(HARM)=0.000 E(CDIH)=16.093 E(NCS )=0.000 E(NOE )=36.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=96.334 E(kin)=53.639 temperature=3.794 | | Etotal =99.071 grad(E)=0.281 E(BOND)=44.040 E(ANGL)=34.549 | | E(DIHE)=12.951 E(IMPR)=17.738 E(VDW )=34.782 E(ELEC)=68.815 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=5.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1424.962 E(kin)=6754.651 temperature=477.770 | | Etotal =-8179.614 grad(E)=34.419 E(BOND)=2123.085 E(ANGL)=1861.901 | | E(DIHE)=2338.785 E(IMPR)=270.834 E(VDW )=338.466 E(ELEC)=-15161.212 | | E(HARM)=0.000 E(CDIH)=15.302 E(NCS )=0.000 E(NOE )=33.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1454.292 E(kin)=6706.858 temperature=474.390 | | Etotal =-8161.149 grad(E)=34.563 E(BOND)=2195.769 E(ANGL)=1892.762 | | E(DIHE)=2323.974 E(IMPR)=284.707 E(VDW )=278.058 E(ELEC)=-15189.326 | | E(HARM)=0.000 E(CDIH)=18.777 E(NCS )=0.000 E(NOE )=34.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.628 E(kin)=39.665 temperature=2.806 | | Etotal =48.385 grad(E)=0.241 E(BOND)=35.289 E(ANGL)=40.628 | | E(DIHE)=14.859 E(IMPR)=7.485 E(VDW )=27.269 E(ELEC)=18.676 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=4.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1423.146 E(kin)=6723.154 temperature=475.542 | | Etotal =-8146.300 grad(E)=34.606 E(BOND)=2193.893 E(ANGL)=1886.641 | | E(DIHE)=2307.916 E(IMPR)=297.710 E(VDW )=262.391 E(ELEC)=-15147.213 | | E(HARM)=0.000 E(CDIH)=16.764 E(NCS )=0.000 E(NOE )=35.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=87.183 E(kin)=51.379 temperature=3.634 | | Etotal =89.555 grad(E)=0.273 E(BOND)=42.038 E(ANGL)=36.337 | | E(DIHE)=16.339 E(IMPR)=17.502 E(VDW )=34.279 E(ELEC)=65.039 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=4.974 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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 4743 SELRPN: 849 atoms have been selected out of 4743 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 4743 SELRPN: 849 atoms have been selected out of 4743 SELRPN: 849 atoms have been selected out of 4743 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 95 atoms have been selected out of 4743 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/ps] : -0.01745 0.00760 0.02680 ang. mom. [amu A/ps] :-135849.36388 46336.31221 -96067.36852 kin. ener. [Kcal/mol] : 0.30618 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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)=-1706.765 E(kin)=6349.669 temperature=449.125 | | Etotal =-8056.434 grad(E)=33.987 E(BOND)=2082.043 E(ANGL)=1917.790 | | E(DIHE)=2338.785 E(IMPR)=379.167 E(VDW )=338.466 E(ELEC)=-15161.212 | | E(HARM)=0.000 E(CDIH)=15.302 E(NCS )=0.000 E(NOE )=33.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2175.391 E(kin)=6389.076 temperature=451.912 | | Etotal =-8564.467 grad(E)=33.587 E(BOND)=2020.592 E(ANGL)=1862.850 | | E(DIHE)=2296.795 E(IMPR)=312.749 E(VDW )=265.504 E(ELEC)=-15380.079 | | E(HARM)=0.000 E(CDIH)=18.584 E(NCS )=0.000 E(NOE )=38.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1939.069 E(kin)=6420.502 temperature=454.135 | | Etotal =-8359.571 grad(E)=34.066 E(BOND)=2114.140 E(ANGL)=1873.761 | | E(DIHE)=2319.668 E(IMPR)=339.518 E(VDW )=240.265 E(ELEC)=-15300.719 | | E(HARM)=0.000 E(CDIH)=17.670 E(NCS )=0.000 E(NOE )=36.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.855 E(kin)=59.786 temperature=4.229 | | Etotal =166.534 grad(E)=0.583 E(BOND)=40.263 E(ANGL)=57.776 | | E(DIHE)=12.084 E(IMPR)=17.998 E(VDW )=40.904 E(ELEC)=60.646 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=4.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2288.258 E(kin)=6340.084 temperature=448.447 | | Etotal =-8628.343 grad(E)=33.854 E(BOND)=2064.640 E(ANGL)=1848.599 | | E(DIHE)=2287.989 E(IMPR)=331.645 E(VDW )=314.497 E(ELEC)=-15508.750 | | E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=27.433 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2216.691 E(kin)=6375.858 temperature=450.977 | | Etotal =-8592.549 grad(E)=33.734 E(BOND)=2085.173 E(ANGL)=1819.524 | | E(DIHE)=2289.188 E(IMPR)=324.822 E(VDW )=287.386 E(ELEC)=-15450.895 | | E(HARM)=0.000 E(CDIH)=15.687 E(NCS )=0.000 E(NOE )=36.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.965 E(kin)=41.453 temperature=2.932 | | Etotal =58.440 grad(E)=0.440 E(BOND)=29.383 E(ANGL)=40.990 | | E(DIHE)=13.257 E(IMPR)=9.435 E(VDW )=16.994 E(ELEC)=53.718 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=5.694 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2077.880 E(kin)=6398.180 temperature=452.556 | | Etotal =-8476.060 grad(E)=33.900 E(BOND)=2099.656 E(ANGL)=1846.643 | | E(DIHE)=2304.428 E(IMPR)=332.170 E(VDW )=263.825 E(ELEC)=-15375.807 | | E(HARM)=0.000 E(CDIH)=16.678 E(NCS )=0.000 E(NOE )=36.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.711 E(kin)=56.077 temperature=3.966 | | Etotal =170.716 grad(E)=0.543 E(BOND)=38.105 E(ANGL)=56.961 | | E(DIHE)=19.828 E(IMPR)=16.139 E(VDW )=39.193 E(ELEC)=94.446 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=5.087 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2295.434 E(kin)=6388.278 temperature=451.856 | | Etotal =-8683.712 grad(E)=33.796 E(BOND)=2042.264 E(ANGL)=1795.682 | | E(DIHE)=2309.395 E(IMPR)=316.098 E(VDW )=272.413 E(ELEC)=-15466.931 | | E(HARM)=0.000 E(CDIH)=17.196 E(NCS )=0.000 E(NOE )=30.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2270.724 E(kin)=6364.943 temperature=450.205 | | Etotal =-8635.668 grad(E)=33.654 E(BOND)=2078.599 E(ANGL)=1815.826 | | E(DIHE)=2294.534 E(IMPR)=313.803 E(VDW )=300.980 E(ELEC)=-15483.944 | | E(HARM)=0.000 E(CDIH)=13.311 E(NCS )=0.000 E(NOE )=31.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.171 E(kin)=46.089 temperature=3.260 | | Etotal =50.132 grad(E)=0.393 E(BOND)=39.464 E(ANGL)=42.219 | | E(DIHE)=9.139 E(IMPR)=9.467 E(VDW )=13.321 E(ELEC)=23.252 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=4.382 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2142.161 E(kin)=6387.101 temperature=451.773 | | Etotal =-8529.263 grad(E)=33.818 E(BOND)=2092.637 E(ANGL)=1836.370 | | E(DIHE)=2301.130 E(IMPR)=326.048 E(VDW )=276.210 E(ELEC)=-15411.852 | | E(HARM)=0.000 E(CDIH)=15.556 E(NCS )=0.000 E(NOE )=34.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.590 E(kin)=55.227 temperature=3.906 | | Etotal =161.022 grad(E)=0.511 E(BOND)=39.821 E(ANGL)=54.481 | | E(DIHE)=17.655 E(IMPR)=16.688 E(VDW )=37.282 E(ELEC)=93.410 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=5.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2276.039 E(kin)=6329.685 temperature=447.711 | | Etotal =-8605.724 grad(E)=33.909 E(BOND)=2103.144 E(ANGL)=1833.330 | | E(DIHE)=2288.547 E(IMPR)=328.271 E(VDW )=232.597 E(ELEC)=-15435.815 | | E(HARM)=0.000 E(CDIH)=10.382 E(NCS )=0.000 E(NOE )=33.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2304.590 E(kin)=6358.752 temperature=449.767 | | Etotal =-8663.342 grad(E)=33.555 E(BOND)=2069.775 E(ANGL)=1806.996 | | E(DIHE)=2308.783 E(IMPR)=308.881 E(VDW )=234.445 E(ELEC)=-15440.894 | | E(HARM)=0.000 E(CDIH)=13.156 E(NCS )=0.000 E(NOE )=35.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.200 E(kin)=39.377 temperature=2.785 | | Etotal =44.708 grad(E)=0.212 E(BOND)=38.554 E(ANGL)=29.457 | | E(DIHE)=9.908 E(IMPR)=10.569 E(VDW )=20.252 E(ELEC)=30.984 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=2.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2182.769 E(kin)=6380.014 temperature=451.271 | | Etotal =-8562.783 grad(E)=33.752 E(BOND)=2086.922 E(ANGL)=1829.027 | | E(DIHE)=2303.043 E(IMPR)=321.756 E(VDW )=265.769 E(ELEC)=-15419.113 | | E(HARM)=0.000 E(CDIH)=14.956 E(NCS )=0.000 E(NOE )=34.858 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.450 E(kin)=53.158 temperature=3.760 | | Etotal =152.698 grad(E)=0.469 E(BOND)=40.729 E(ANGL)=51.038 | | E(DIHE)=16.410 E(IMPR)=17.089 E(VDW )=38.367 E(ELEC)=83.320 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=4.932 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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 4743 SELRPN: 849 atoms have been selected out of 4743 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 4743 SELRPN: 849 atoms have been selected out of 4743 SELRPN: 849 atoms have been selected out of 4743 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 95 atoms have been selected out of 4743 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/ps] : 0.06833 0.03811 -0.02617 ang. mom. [amu A/ps] : -40229.70925 133699.51136-110682.16630 kin. ener. [Kcal/mol] : 1.92890 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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)=-2391.240 E(kin)=6068.656 temperature=429.248 | | Etotal =-8459.896 grad(E)=33.584 E(BOND)=2064.157 E(ANGL)=1886.836 | | E(DIHE)=2288.547 E(IMPR)=459.580 E(VDW )=232.597 E(ELEC)=-15435.815 | | E(HARM)=0.000 E(CDIH)=10.382 E(NCS )=0.000 E(NOE )=33.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2812.600 E(kin)=5991.380 temperature=423.782 | | Etotal =-8803.980 grad(E)=32.871 E(BOND)=1993.210 E(ANGL)=1815.481 | | E(DIHE)=2292.614 E(IMPR)=334.384 E(VDW )=262.520 E(ELEC)=-15550.746 | | E(HARM)=0.000 E(CDIH)=12.488 E(NCS )=0.000 E(NOE )=36.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2657.576 E(kin)=6058.244 temperature=428.512 | | Etotal =-8715.820 grad(E)=32.941 E(BOND)=2025.478 E(ANGL)=1769.036 | | E(DIHE)=2293.362 E(IMPR)=372.531 E(VDW )=229.331 E(ELEC)=-15452.048 | | E(HARM)=0.000 E(CDIH)=11.940 E(NCS )=0.000 E(NOE )=34.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.310 E(kin)=45.682 temperature=3.231 | | Etotal =101.441 grad(E)=0.292 E(BOND)=32.075 E(ANGL)=37.639 | | E(DIHE)=9.792 E(IMPR)=30.567 E(VDW )=24.495 E(ELEC)=38.820 | | E(HARM)=0.000 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=5.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2916.667 E(kin)=5944.265 temperature=420.450 | | Etotal =-8860.932 grad(E)=33.117 E(BOND)=2044.181 E(ANGL)=1823.337 | | E(DIHE)=2286.105 E(IMPR)=355.079 E(VDW )=230.024 E(ELEC)=-15641.192 | | E(HARM)=0.000 E(CDIH)=11.766 E(NCS )=0.000 E(NOE )=29.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2858.732 E(kin)=6022.005 temperature=425.949 | | Etotal =-8880.737 grad(E)=32.621 E(BOND)=1996.766 E(ANGL)=1761.190 | | E(DIHE)=2291.610 E(IMPR)=344.918 E(VDW )=219.072 E(ELEC)=-15537.329 | | E(HARM)=0.000 E(CDIH)=12.159 E(NCS )=0.000 E(NOE )=30.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.429 E(kin)=45.364 temperature=3.209 | | Etotal =62.560 grad(E)=0.415 E(BOND)=35.347 E(ANGL)=25.800 | | E(DIHE)=6.627 E(IMPR)=10.229 E(VDW )=27.181 E(ELEC)=40.748 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=6.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2758.154 E(kin)=6040.125 temperature=427.230 | | Etotal =-8798.278 grad(E)=32.781 E(BOND)=2011.122 E(ANGL)=1765.113 | | E(DIHE)=2292.486 E(IMPR)=358.725 E(VDW )=224.202 E(ELEC)=-15494.689 | | E(HARM)=0.000 E(CDIH)=12.050 E(NCS )=0.000 E(NOE )=32.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.505 E(kin)=48.997 temperature=3.466 | | Etotal =117.904 grad(E)=0.392 E(BOND)=36.677 E(ANGL)=32.505 | | E(DIHE)=8.406 E(IMPR)=26.648 E(VDW )=26.377 E(ELEC)=58.326 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=6.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2966.055 E(kin)=6001.144 temperature=424.473 | | Etotal =-8967.199 grad(E)=32.783 E(BOND)=1950.847 E(ANGL)=1789.528 | | E(DIHE)=2294.836 E(IMPR)=323.042 E(VDW )=344.170 E(ELEC)=-15708.054 | | E(HARM)=0.000 E(CDIH)=7.568 E(NCS )=0.000 E(NOE )=30.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2970.997 E(kin)=6015.049 temperature=425.457 | | Etotal =-8986.047 grad(E)=32.465 E(BOND)=1992.583 E(ANGL)=1750.552 | | E(DIHE)=2297.880 E(IMPR)=331.259 E(VDW )=283.788 E(ELEC)=-15685.298 | | E(HARM)=0.000 E(CDIH)=12.604 E(NCS )=0.000 E(NOE )=30.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.313 E(kin)=35.094 temperature=2.482 | | Etotal =40.190 grad(E)=0.298 E(BOND)=27.723 E(ANGL)=31.259 | | E(DIHE)=11.176 E(IMPR)=12.945 E(VDW )=30.213 E(ELEC)=23.878 | | E(HARM)=0.000 E(CDIH)=3.095 E(NCS )=0.000 E(NOE )=3.125 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2829.101 E(kin)=6031.766 temperature=426.639 | | Etotal =-8860.868 grad(E)=32.676 E(BOND)=2004.942 E(ANGL)=1760.259 | | E(DIHE)=2294.284 E(IMPR)=349.570 E(VDW )=244.064 E(ELEC)=-15558.225 | | E(HARM)=0.000 E(CDIH)=12.234 E(NCS )=0.000 E(NOE )=32.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.651 E(kin)=46.376 temperature=3.280 | | Etotal =132.819 grad(E)=0.393 E(BOND)=35.062 E(ANGL)=32.821 | | E(DIHE)=9.758 E(IMPR)=26.399 E(VDW )=39.460 E(ELEC)=102.624 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=5.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3115.205 E(kin)=5912.643 temperature=418.213 | | Etotal =-9027.848 grad(E)=32.631 E(BOND)=2011.200 E(ANGL)=1793.293 | | E(DIHE)=2296.249 E(IMPR)=346.339 E(VDW )=396.822 E(ELEC)=-15907.129 | | E(HARM)=0.000 E(CDIH)=7.952 E(NCS )=0.000 E(NOE )=27.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3073.199 E(kin)=6025.061 temperature=426.165 | | Etotal =-9098.260 grad(E)=32.303 E(BOND)=1982.155 E(ANGL)=1723.834 | | E(DIHE)=2296.573 E(IMPR)=334.520 E(VDW )=347.967 E(ELEC)=-15829.716 | | E(HARM)=0.000 E(CDIH)=13.594 E(NCS )=0.000 E(NOE )=32.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.659 E(kin)=39.934 temperature=2.825 | | Etotal =56.102 grad(E)=0.291 E(BOND)=27.562 E(ANGL)=32.820 | | E(DIHE)=7.855 E(IMPR)=10.532 E(VDW )=20.149 E(ELEC)=49.889 | | E(HARM)=0.000 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=6.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2890.126 E(kin)=6030.090 temperature=426.520 | | Etotal =-8920.216 grad(E)=32.582 E(BOND)=1999.245 E(ANGL)=1751.153 | | E(DIHE)=2294.856 E(IMPR)=345.807 E(VDW )=270.040 E(ELEC)=-15626.098 | | E(HARM)=0.000 E(CDIH)=12.574 E(NCS )=0.000 E(NOE )=32.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.456 E(kin)=44.946 temperature=3.179 | | Etotal =156.793 grad(E)=0.404 E(BOND)=34.775 E(ANGL)=36.414 | | E(DIHE)=9.371 E(IMPR)=24.349 E(VDW )=57.390 E(ELEC)=149.470 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=5.740 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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 4743 SELRPN: 849 atoms have been selected out of 4743 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 4743 SELRPN: 849 atoms have been selected out of 4743 SELRPN: 849 atoms have been selected out of 4743 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 95 atoms have been selected out of 4743 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/ps] : -0.02376 0.00503 -0.02278 ang. mom. [amu A/ps] : 4836.60021-321843.68166 102411.54617 kin. ener. [Kcal/mol] : 0.31416 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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)=-3219.726 E(kin)=5651.940 temperature=399.773 | | Etotal =-8871.666 grad(E)=32.404 E(BOND)=1974.840 E(ANGL)=1847.301 | | E(DIHE)=2296.249 E(IMPR)=484.874 E(VDW )=396.822 E(ELEC)=-15907.129 | | E(HARM)=0.000 E(CDIH)=7.952 E(NCS )=0.000 E(NOE )=27.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3715.177 E(kin)=5665.869 temperature=400.758 | | Etotal =-9381.046 grad(E)=31.721 E(BOND)=1898.317 E(ANGL)=1679.896 | | E(DIHE)=2299.254 E(IMPR)=351.975 E(VDW )=241.406 E(ELEC)=-15894.606 | | E(HARM)=0.000 E(CDIH)=9.432 E(NCS )=0.000 E(NOE )=33.281 | | 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)=-3573.054 E(kin)=5716.283 temperature=404.324 | | Etotal =-9289.337 grad(E)=31.825 E(BOND)=1939.617 E(ANGL)=1676.732 | | E(DIHE)=2297.419 E(IMPR)=380.971 E(VDW )=299.442 E(ELEC)=-15936.796 | | E(HARM)=0.000 E(CDIH)=12.579 E(NCS )=0.000 E(NOE )=40.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.820 E(kin)=60.012 temperature=4.245 | | Etotal =119.198 grad(E)=0.312 E(BOND)=34.485 E(ANGL)=35.663 | | E(DIHE)=5.005 E(IMPR)=35.079 E(VDW )=35.965 E(ELEC)=30.278 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=8.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3796.454 E(kin)=5663.633 temperature=400.600 | | Etotal =-9460.087 grad(E)=31.654 E(BOND)=1894.199 E(ANGL)=1648.031 | | E(DIHE)=2304.776 E(IMPR)=365.389 E(VDW )=313.436 E(ELEC)=-16017.791 | | E(HARM)=0.000 E(CDIH)=11.808 E(NCS )=0.000 E(NOE )=20.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3742.457 E(kin)=5665.075 temperature=400.702 | | Etotal =-9407.532 grad(E)=31.648 E(BOND)=1920.731 E(ANGL)=1654.845 | | E(DIHE)=2295.088 E(IMPR)=356.614 E(VDW )=286.259 E(ELEC)=-15963.321 | | E(HARM)=0.000 E(CDIH)=13.453 E(NCS )=0.000 E(NOE )=28.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.481 E(kin)=38.246 temperature=2.705 | | Etotal =54.825 grad(E)=0.218 E(BOND)=28.627 E(ANGL)=30.923 | | E(DIHE)=6.532 E(IMPR)=7.339 E(VDW )=30.093 E(ELEC)=59.470 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=4.281 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3657.756 E(kin)=5690.679 temperature=402.513 | | Etotal =-9348.434 grad(E)=31.736 E(BOND)=1930.174 E(ANGL)=1665.788 | | E(DIHE)=2296.253 E(IMPR)=368.792 E(VDW )=292.851 E(ELEC)=-15950.059 | | E(HARM)=0.000 E(CDIH)=13.016 E(NCS )=0.000 E(NOE )=34.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.271 E(kin)=56.459 temperature=3.993 | | Etotal =109.998 grad(E)=0.283 E(BOND)=33.069 E(ANGL)=35.126 | | E(DIHE)=5.934 E(IMPR)=28.116 E(VDW )=33.808 E(ELEC)=49.017 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=9.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3885.629 E(kin)=5662.624 temperature=400.529 | | Etotal =-9548.253 grad(E)=31.223 E(BOND)=1875.364 E(ANGL)=1624.056 | | E(DIHE)=2292.911 E(IMPR)=326.155 E(VDW )=436.266 E(ELEC)=-16140.933 | | E(HARM)=0.000 E(CDIH)=12.447 E(NCS )=0.000 E(NOE )=25.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3846.399 E(kin)=5666.020 temperature=400.769 | | Etotal =-9512.420 grad(E)=31.541 E(BOND)=1923.949 E(ANGL)=1622.706 | | E(DIHE)=2303.163 E(IMPR)=353.577 E(VDW )=383.754 E(ELEC)=-16142.966 | | E(HARM)=0.000 E(CDIH)=11.964 E(NCS )=0.000 E(NOE )=31.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.054 E(kin)=32.923 temperature=2.329 | | Etotal =46.531 grad(E)=0.231 E(BOND)=36.840 E(ANGL)=33.885 | | E(DIHE)=5.558 E(IMPR)=12.561 E(VDW )=27.845 E(ELEC)=50.609 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=5.858 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3720.637 E(kin)=5682.459 temperature=401.932 | | Etotal =-9403.096 grad(E)=31.671 E(BOND)=1928.099 E(ANGL)=1651.427 | | E(DIHE)=2298.557 E(IMPR)=363.721 E(VDW )=323.152 E(ELEC)=-16014.361 | | E(HARM)=0.000 E(CDIH)=12.665 E(NCS )=0.000 E(NOE )=33.644 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.411 E(kin)=51.201 temperature=3.622 | | Etotal =121.507 grad(E)=0.282 E(BOND)=34.497 E(ANGL)=40.221 | | E(DIHE)=6.662 E(IMPR)=25.121 E(VDW )=53.449 E(ELEC)=103.562 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=8.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3952.705 E(kin)=5646.899 temperature=399.417 | | Etotal =-9599.604 grad(E)=31.447 E(BOND)=1904.072 E(ANGL)=1693.147 | | E(DIHE)=2268.931 E(IMPR)=350.530 E(VDW )=470.462 E(ELEC)=-16327.987 | | E(HARM)=0.000 E(CDIH)=10.961 E(NCS )=0.000 E(NOE )=30.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3902.964 E(kin)=5663.374 temperature=400.582 | | Etotal =-9566.337 grad(E)=31.433 E(BOND)=1918.516 E(ANGL)=1620.478 | | E(DIHE)=2286.143 E(IMPR)=341.307 E(VDW )=448.788 E(ELEC)=-16226.133 | | E(HARM)=0.000 E(CDIH)=13.166 E(NCS )=0.000 E(NOE )=31.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.440 E(kin)=26.227 temperature=1.855 | | Etotal =42.323 grad(E)=0.183 E(BOND)=24.971 E(ANGL)=26.405 | | E(DIHE)=11.628 E(IMPR)=8.514 E(VDW )=16.207 E(ELEC)=55.203 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=3.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3766.219 E(kin)=5677.688 temperature=401.594 | | Etotal =-9443.906 grad(E)=31.612 E(BOND)=1925.703 E(ANGL)=1643.690 | | E(DIHE)=2295.453 E(IMPR)=358.117 E(VDW )=354.561 E(ELEC)=-16067.304 | | E(HARM)=0.000 E(CDIH)=12.791 E(NCS )=0.000 E(NOE )=33.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.605 E(kin)=46.972 temperature=3.322 | | Etotal =128.519 grad(E)=0.281 E(BOND)=32.644 E(ANGL)=39.588 | | E(DIHE)=9.797 E(IMPR)=24.199 E(VDW )=71.887 E(ELEC)=131.204 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=7.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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 4743 SELRPN: 849 atoms have been selected out of 4743 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 4743 SELRPN: 849 atoms have been selected out of 4743 SELRPN: 849 atoms have been selected out of 4743 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 95 atoms have been selected out of 4743 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/ps] : -0.01053 -0.02020 0.06471 ang. mom. [amu A/ps] : 5491.38274-151395.61039 -34348.80162 kin. ener. [Kcal/mol] : 1.33375 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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)=-4145.786 E(kin)=5291.752 temperature=374.296 | | Etotal =-9437.537 grad(E)=31.332 E(BOND)=1871.592 E(ANGL)=1747.481 | | E(DIHE)=2268.931 E(IMPR)=490.743 E(VDW )=470.462 E(ELEC)=-16327.987 | | E(HARM)=0.000 E(CDIH)=10.961 E(NCS )=0.000 E(NOE )=30.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4535.396 E(kin)=5312.598 temperature=375.771 | | Etotal =-9847.994 grad(E)=30.726 E(BOND)=1834.060 E(ANGL)=1572.000 | | E(DIHE)=2300.778 E(IMPR)=330.289 E(VDW )=420.693 E(ELEC)=-16347.634 | | E(HARM)=0.000 E(CDIH)=13.628 E(NCS )=0.000 E(NOE )=28.192 | | 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)=-4418.652 E(kin)=5350.171 temperature=378.428 | | Etotal =-9768.823 grad(E)=30.527 E(BOND)=1833.591 E(ANGL)=1580.832 | | E(DIHE)=2278.941 E(IMPR)=378.951 E(VDW )=391.349 E(ELEC)=-16278.215 | | E(HARM)=0.000 E(CDIH)=12.049 E(NCS )=0.000 E(NOE )=33.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.251 E(kin)=48.469 temperature=3.428 | | Etotal =76.578 grad(E)=0.222 E(BOND)=35.943 E(ANGL)=28.956 | | E(DIHE)=9.111 E(IMPR)=34.770 E(VDW )=24.810 E(ELEC)=41.222 | | E(HARM)=0.000 E(CDIH)=3.367 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 570300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4529.370 E(kin)=5266.015 temperature=372.476 | | Etotal =-9795.385 grad(E)=30.469 E(BOND)=1783.039 E(ANGL)=1603.460 | | E(DIHE)=2299.404 E(IMPR)=337.589 E(VDW )=445.911 E(ELEC)=-16319.201 | | E(HARM)=0.000 E(CDIH)=17.187 E(NCS )=0.000 E(NOE )=37.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4562.396 E(kin)=5299.005 temperature=374.809 | | Etotal =-9861.402 grad(E)=30.303 E(BOND)=1819.744 E(ANGL)=1538.789 | | E(DIHE)=2306.938 E(IMPR)=349.904 E(VDW )=431.673 E(ELEC)=-16355.672 | | E(HARM)=0.000 E(CDIH)=12.333 E(NCS )=0.000 E(NOE )=34.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.398 E(kin)=35.528 temperature=2.513 | | Etotal =38.771 grad(E)=0.181 E(BOND)=37.569 E(ANGL)=26.828 | | E(DIHE)=10.132 E(IMPR)=14.353 E(VDW )=18.668 E(ELEC)=24.925 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=4.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4490.524 E(kin)=5324.588 temperature=376.619 | | Etotal =-9815.112 grad(E)=30.415 E(BOND)=1826.667 E(ANGL)=1559.810 | | E(DIHE)=2292.940 E(IMPR)=364.428 E(VDW )=411.511 E(ELEC)=-16316.944 | | E(HARM)=0.000 E(CDIH)=12.191 E(NCS )=0.000 E(NOE )=34.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=105.717 E(kin)=49.601 temperature=3.508 | | Etotal =76.331 grad(E)=0.231 E(BOND)=37.411 E(ANGL)=34.943 | | E(DIHE)=16.994 E(IMPR)=30.305 E(VDW )=29.808 E(ELEC)=51.577 | | E(HARM)=0.000 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=4.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4627.701 E(kin)=5332.152 temperature=377.154 | | Etotal =-9959.853 grad(E)=30.074 E(BOND)=1742.122 E(ANGL)=1589.382 | | E(DIHE)=2288.310 E(IMPR)=299.999 E(VDW )=388.894 E(ELEC)=-16320.995 | | E(HARM)=0.000 E(CDIH)=16.550 E(NCS )=0.000 E(NOE )=35.885 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4619.410 E(kin)=5315.200 temperature=375.955 | | Etotal =-9934.611 grad(E)=30.255 E(BOND)=1811.820 E(ANGL)=1552.730 | | E(DIHE)=2300.574 E(IMPR)=333.445 E(VDW )=384.141 E(ELEC)=-16363.470 | | E(HARM)=0.000 E(CDIH)=14.026 E(NCS )=0.000 E(NOE )=32.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.192 E(kin)=28.866 temperature=2.042 | | Etotal =34.029 grad(E)=0.133 E(BOND)=35.601 E(ANGL)=32.180 | | E(DIHE)=11.170 E(IMPR)=15.968 E(VDW )=16.858 E(ELEC)=31.086 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=2.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4533.486 E(kin)=5321.459 temperature=376.397 | | Etotal =-9854.945 grad(E)=30.362 E(BOND)=1821.718 E(ANGL)=1557.450 | | E(DIHE)=2295.484 E(IMPR)=354.100 E(VDW )=402.388 E(ELEC)=-16332.452 | | E(HARM)=0.000 E(CDIH)=12.803 E(NCS )=0.000 E(NOE )=33.563 | | 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)=108.203 E(kin)=44.017 temperature=3.113 | | Etotal =86.276 grad(E)=0.218 E(BOND)=37.477 E(ANGL)=34.210 | | E(DIHE)=15.718 E(IMPR)=30.176 E(VDW )=29.216 E(ELEC)=50.760 | | E(HARM)=0.000 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=4.127 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4712.151 E(kin)=5278.575 temperature=373.364 | | Etotal =-9990.726 grad(E)=29.861 E(BOND)=1768.752 E(ANGL)=1585.449 | | E(DIHE)=2279.290 E(IMPR)=347.125 E(VDW )=476.760 E(ELEC)=-16488.420 | | E(HARM)=0.000 E(CDIH)=9.204 E(NCS )=0.000 E(NOE )=31.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4661.835 E(kin)=5310.639 temperature=375.632 | | Etotal =-9972.474 grad(E)=30.196 E(BOND)=1812.923 E(ANGL)=1580.167 | | E(DIHE)=2291.207 E(IMPR)=339.346 E(VDW )=429.465 E(ELEC)=-16469.223 | | E(HARM)=0.000 E(CDIH)=10.055 E(NCS )=0.000 E(NOE )=33.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.424 E(kin)=28.633 temperature=2.025 | | Etotal =42.697 grad(E)=0.192 E(BOND)=32.882 E(ANGL)=22.644 | | E(DIHE)=7.715 E(IMPR)=13.596 E(VDW )=23.494 E(ELEC)=63.271 | | E(HARM)=0.000 E(CDIH)=3.050 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)=-4565.573 E(kin)=5318.754 temperature=376.206 | | Etotal =-9884.327 grad(E)=30.320 E(BOND)=1819.519 E(ANGL)=1563.129 | | E(DIHE)=2294.415 E(IMPR)=350.412 E(VDW )=409.157 E(ELEC)=-16366.645 | | E(HARM)=0.000 E(CDIH)=12.116 E(NCS )=0.000 E(NOE )=33.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.147 E(kin)=40.988 temperature=2.899 | | Etotal =92.889 grad(E)=0.223 E(BOND)=36.581 E(ANGL)=33.207 | | E(DIHE)=14.269 E(IMPR)=27.748 E(VDW )=30.259 E(ELEC)=80.254 | | E(HARM)=0.000 E(CDIH)=3.277 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] : 27.70253 4.25740 -1.05302 velocity [A/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 4743 SELRPN: 849 atoms have been selected out of 4743 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 4743 SELRPN: 849 atoms have been selected out of 4743 SELRPN: 849 atoms have been selected out of 4743 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 95 atoms have been selected out of 4743 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/ps] : 0.04720 0.01489 -0.00061 ang. mom. [amu A/ps] :-202968.16544 -9080.63026 -43988.03205 kin. ener. [Kcal/mol] : 0.69436 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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)=-4884.343 E(kin)=4947.468 temperature=349.944 | | Etotal =-9831.811 grad(E)=29.789 E(BOND)=1735.272 E(ANGL)=1638.994 | | E(DIHE)=2279.290 E(IMPR)=485.975 E(VDW )=476.760 E(ELEC)=-16488.420 | | E(HARM)=0.000 E(CDIH)=9.204 E(NCS )=0.000 E(NOE )=31.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5292.302 E(kin)=4947.810 temperature=349.969 | | Etotal =-10240.112 grad(E)=29.159 E(BOND)=1687.375 E(ANGL)=1556.485 | | E(DIHE)=2303.455 E(IMPR)=315.837 E(VDW )=495.738 E(ELEC)=-16650.421 | | E(HARM)=0.000 E(CDIH)=19.186 E(NCS )=0.000 E(NOE )=32.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5162.524 E(kin)=4997.762 temperature=353.502 | | Etotal =-10160.287 grad(E)=29.371 E(BOND)=1732.550 E(ANGL)=1528.988 | | E(DIHE)=2294.925 E(IMPR)=370.129 E(VDW )=466.894 E(ELEC)=-16599.410 | | E(HARM)=0.000 E(CDIH)=14.721 E(NCS )=0.000 E(NOE )=30.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.362 E(kin)=53.113 temperature=3.757 | | Etotal =105.008 grad(E)=0.291 E(BOND)=33.532 E(ANGL)=45.542 | | E(DIHE)=6.657 E(IMPR)=39.730 E(VDW )=19.312 E(ELEC)=36.251 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=3.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5424.108 E(kin)=4996.554 temperature=353.416 | | Etotal =-10420.662 grad(E)=28.791 E(BOND)=1647.652 E(ANGL)=1474.867 | | E(DIHE)=2308.726 E(IMPR)=338.314 E(VDW )=441.295 E(ELEC)=-16678.137 | | E(HARM)=0.000 E(CDIH)=13.765 E(NCS )=0.000 E(NOE )=32.857 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5356.882 E(kin)=4966.249 temperature=351.273 | | Etotal =-10323.131 grad(E)=29.040 E(BOND)=1704.580 E(ANGL)=1476.728 | | E(DIHE)=2299.781 E(IMPR)=344.395 E(VDW )=489.463 E(ELEC)=-16681.906 | | E(HARM)=0.000 E(CDIH)=12.400 E(NCS )=0.000 E(NOE )=31.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.913 E(kin)=29.723 temperature=2.102 | | Etotal =41.786 grad(E)=0.133 E(BOND)=29.436 E(ANGL)=28.312 | | E(DIHE)=11.949 E(IMPR)=11.747 E(VDW )=22.885 E(ELEC)=27.564 | | E(HARM)=0.000 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=3.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5259.703 E(kin)=4982.006 temperature=352.387 | | Etotal =-10241.709 grad(E)=29.206 E(BOND)=1718.565 E(ANGL)=1502.858 | | E(DIHE)=2297.353 E(IMPR)=357.262 E(VDW )=478.179 E(ELEC)=-16640.658 | | E(HARM)=0.000 E(CDIH)=13.560 E(NCS )=0.000 E(NOE )=31.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.312 E(kin)=45.831 temperature=3.242 | | Etotal =114.088 grad(E)=0.280 E(BOND)=34.512 E(ANGL)=46.050 | | E(DIHE)=9.972 E(IMPR)=31.997 E(VDW )=23.993 E(ELEC)=52.329 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=3.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5415.195 E(kin)=4975.539 temperature=351.930 | | Etotal =-10390.734 grad(E)=28.610 E(BOND)=1643.164 E(ANGL)=1467.723 | | E(DIHE)=2324.566 E(IMPR)=344.618 E(VDW )=447.755 E(ELEC)=-16654.592 | | E(HARM)=0.000 E(CDIH)=11.752 E(NCS )=0.000 E(NOE )=24.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5407.066 E(kin)=4945.940 temperature=349.836 | | Etotal =-10353.007 grad(E)=28.916 E(BOND)=1687.958 E(ANGL)=1462.151 | | E(DIHE)=2303.872 E(IMPR)=346.013 E(VDW )=459.505 E(ELEC)=-16660.676 | | E(HARM)=0.000 E(CDIH)=13.795 E(NCS )=0.000 E(NOE )=34.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.732 E(kin)=29.043 temperature=2.054 | | Etotal =36.004 grad(E)=0.251 E(BOND)=32.689 E(ANGL)=25.064 | | E(DIHE)=8.684 E(IMPR)=10.837 E(VDW )=18.010 E(ELEC)=30.507 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=4.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5308.824 E(kin)=4969.984 temperature=351.537 | | Etotal =-10278.808 grad(E)=29.109 E(BOND)=1708.363 E(ANGL)=1489.289 | | E(DIHE)=2299.526 E(IMPR)=353.512 E(VDW )=471.954 E(ELEC)=-16647.331 | | E(HARM)=0.000 E(CDIH)=13.638 E(NCS )=0.000 E(NOE )=32.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.973 E(kin)=44.391 temperature=3.140 | | Etotal =108.913 grad(E)=0.303 E(BOND)=36.856 E(ANGL)=44.625 | | E(DIHE)=10.044 E(IMPR)=27.383 E(VDW )=23.862 E(ELEC)=47.168 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=4.146 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5515.653 E(kin)=4933.029 temperature=348.923 | | Etotal =-10448.682 grad(E)=28.797 E(BOND)=1684.737 E(ANGL)=1486.964 | | E(DIHE)=2306.225 E(IMPR)=350.937 E(VDW )=474.453 E(ELEC)=-16809.022 | | E(HARM)=0.000 E(CDIH)=13.498 E(NCS )=0.000 E(NOE )=43.526 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5464.555 E(kin)=4960.298 temperature=350.852 | | Etotal =-10424.853 grad(E)=28.825 E(BOND)=1693.261 E(ANGL)=1471.174 | | E(DIHE)=2298.035 E(IMPR)=361.212 E(VDW )=439.756 E(ELEC)=-16738.548 | | E(HARM)=0.000 E(CDIH)=13.668 E(NCS )=0.000 E(NOE )=36.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.266 E(kin)=26.152 temperature=1.850 | | Etotal =47.011 grad(E)=0.194 E(BOND)=29.993 E(ANGL)=17.275 | | E(DIHE)=12.005 E(IMPR)=12.538 E(VDW )=27.231 E(ELEC)=54.274 | | E(HARM)=0.000 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=5.992 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5347.757 E(kin)=4967.562 temperature=351.366 | | Etotal =-10315.319 grad(E)=29.038 E(BOND)=1704.587 E(ANGL)=1484.760 | | E(DIHE)=2299.153 E(IMPR)=355.437 E(VDW )=463.905 E(ELEC)=-16670.135 | | E(HARM)=0.000 E(CDIH)=13.646 E(NCS )=0.000 E(NOE )=33.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.297 E(kin)=40.823 temperature=2.887 | | Etotal =115.967 grad(E)=0.306 E(BOND)=35.867 E(ANGL)=40.369 | | E(DIHE)=10.588 E(IMPR)=24.754 E(VDW )=28.405 E(ELEC)=62.970 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=5.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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 4743 SELRPN: 849 atoms have been selected out of 4743 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 4743 SELRPN: 849 atoms have been selected out of 4743 SELRPN: 849 atoms have been selected out of 4743 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 95 atoms have been selected out of 4743 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/ps] : -0.05051 0.01303 -0.03356 ang. mom. [amu A/ps] : 121913.76182 64452.29185 93072.65595 kin. ener. [Kcal/mol] : 1.09031 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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)=-5608.622 E(kin)=4679.785 temperature=331.011 | | Etotal =-10288.408 grad(E)=28.860 E(BOND)=1653.740 E(ANGL)=1537.861 | | E(DIHE)=2306.225 E(IMPR)=491.311 E(VDW )=474.453 E(ELEC)=-16809.022 | | E(HARM)=0.000 E(CDIH)=13.498 E(NCS )=0.000 E(NOE )=43.526 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6133.492 E(kin)=4551.686 temperature=321.950 | | Etotal =-10685.178 grad(E)=28.274 E(BOND)=1628.398 E(ANGL)=1400.668 | | E(DIHE)=2323.429 E(IMPR)=334.410 E(VDW )=480.494 E(ELEC)=-16897.028 | | E(HARM)=0.000 E(CDIH)=14.110 E(NCS )=0.000 E(NOE )=30.339 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5969.603 E(kin)=4656.738 temperature=329.380 | | Etotal =-10626.342 grad(E)=28.265 E(BOND)=1637.248 E(ANGL)=1422.575 | | E(DIHE)=2306.611 E(IMPR)=364.036 E(VDW )=480.370 E(ELEC)=-16882.723 | | E(HARM)=0.000 E(CDIH)=12.707 E(NCS )=0.000 E(NOE )=32.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.362 E(kin)=53.832 temperature=3.808 | | Etotal =111.835 grad(E)=0.357 E(BOND)=38.296 E(ANGL)=38.581 | | E(DIHE)=8.782 E(IMPR)=33.004 E(VDW )=14.469 E(ELEC)=34.630 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=4.850 | | 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 578009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6264.906 E(kin)=4613.940 temperature=326.353 | | Etotal =-10878.846 grad(E)=27.850 E(BOND)=1614.321 E(ANGL)=1356.215 | | E(DIHE)=2307.734 E(IMPR)=316.744 E(VDW )=565.971 E(ELEC)=-17086.499 | | E(HARM)=0.000 E(CDIH)=10.277 E(NCS )=0.000 E(NOE )=36.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6192.979 E(kin)=4612.628 temperature=326.260 | | Etotal =-10805.608 grad(E)=27.896 E(BOND)=1609.489 E(ANGL)=1382.999 | | E(DIHE)=2311.631 E(IMPR)=337.059 E(VDW )=520.986 E(ELEC)=-17012.086 | | E(HARM)=0.000 E(CDIH)=11.259 E(NCS )=0.000 E(NOE )=33.056 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.181 E(kin)=27.581 temperature=1.951 | | Etotal =44.650 grad(E)=0.165 E(BOND)=32.166 E(ANGL)=25.086 | | E(DIHE)=5.710 E(IMPR)=10.978 E(VDW )=45.063 E(ELEC)=69.731 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=6.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6081.291 E(kin)=4634.683 temperature=327.820 | | Etotal =-10715.975 grad(E)=28.081 E(BOND)=1623.369 E(ANGL)=1402.787 | | E(DIHE)=2309.121 E(IMPR)=350.548 E(VDW )=500.678 E(ELEC)=-16947.405 | | E(HARM)=0.000 E(CDIH)=11.983 E(NCS )=0.000 E(NOE )=32.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.163 E(kin)=48.122 temperature=3.404 | | Etotal =123.630 grad(E)=0.334 E(BOND)=37.990 E(ANGL)=38.085 | | E(DIHE)=7.821 E(IMPR)=28.050 E(VDW )=39.146 E(ELEC)=84.938 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=5.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6263.681 E(kin)=4573.935 temperature=323.524 | | Etotal =-10837.616 grad(E)=27.701 E(BOND)=1630.805 E(ANGL)=1363.726 | | E(DIHE)=2317.354 E(IMPR)=327.480 E(VDW )=660.321 E(ELEC)=-17180.859 | | E(HARM)=0.000 E(CDIH)=13.705 E(NCS )=0.000 E(NOE )=29.851 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6267.447 E(kin)=4593.077 temperature=324.878 | | Etotal =-10860.524 grad(E)=27.800 E(BOND)=1606.605 E(ANGL)=1373.612 | | E(DIHE)=2307.799 E(IMPR)=323.889 E(VDW )=581.268 E(ELEC)=-17097.427 | | E(HARM)=0.000 E(CDIH)=11.317 E(NCS )=0.000 E(NOE )=32.413 | | 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)=9.478 E(kin)=17.757 temperature=1.256 | | Etotal =19.399 grad(E)=0.143 E(BOND)=28.680 E(ANGL)=20.218 | | E(DIHE)=3.911 E(IMPR)=12.936 E(VDW )=43.635 E(ELEC)=41.441 | | E(HARM)=0.000 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=4.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6143.343 E(kin)=4620.814 temperature=326.839 | | Etotal =-10764.158 grad(E)=27.987 E(BOND)=1617.781 E(ANGL)=1393.062 | | E(DIHE)=2308.680 E(IMPR)=341.661 E(VDW )=527.541 E(ELEC)=-16997.412 | | E(HARM)=0.000 E(CDIH)=11.761 E(NCS )=0.000 E(NOE )=32.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.556 E(kin)=45.096 temperature=3.190 | | Etotal =122.304 grad(E)=0.314 E(BOND)=36.039 E(ANGL)=35.950 | | E(DIHE)=6.802 E(IMPR)=27.171 E(VDW )=55.674 E(ELEC)=101.900 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=5.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6470.686 E(kin)=4581.158 temperature=324.035 | | Etotal =-11051.844 grad(E)=27.501 E(BOND)=1595.008 E(ANGL)=1338.967 | | E(DIHE)=2282.582 E(IMPR)=348.552 E(VDW )=548.482 E(ELEC)=-17217.523 | | E(HARM)=0.000 E(CDIH)=9.755 E(NCS )=0.000 E(NOE )=42.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6353.424 E(kin)=4620.727 temperature=326.833 | | Etotal =-10974.151 grad(E)=27.701 E(BOND)=1602.459 E(ANGL)=1357.748 | | E(DIHE)=2294.906 E(IMPR)=337.796 E(VDW )=604.934 E(ELEC)=-17213.422 | | E(HARM)=0.000 E(CDIH)=12.574 E(NCS )=0.000 E(NOE )=28.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.710 E(kin)=31.977 temperature=2.262 | | Etotal =79.169 grad(E)=0.219 E(BOND)=29.347 E(ANGL)=21.039 | | E(DIHE)=13.623 E(IMPR)=15.691 E(VDW )=34.038 E(ELEC)=31.176 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=3.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6195.863 E(kin)=4620.793 temperature=326.838 | | Etotal =-10816.656 grad(E)=27.916 E(BOND)=1613.950 E(ANGL)=1384.234 | | E(DIHE)=2305.237 E(IMPR)=340.695 E(VDW )=546.889 E(ELEC)=-17051.415 | | E(HARM)=0.000 E(CDIH)=11.964 E(NCS )=0.000 E(NOE )=31.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.460 E(kin)=42.200 temperature=2.985 | | Etotal =145.099 grad(E)=0.318 E(BOND)=35.120 E(ANGL)=36.246 | | E(DIHE)=10.801 E(IMPR)=24.861 E(VDW )=61.134 E(ELEC)=129.536 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=5.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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 4743 SELRPN: 849 atoms have been selected out of 4743 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 4743 SELRPN: 849 atoms have been selected out of 4743 SELRPN: 849 atoms have been selected out of 4743 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 95 atoms have been selected out of 4743 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/ps] : -0.01955 0.01142 -0.00759 ang. mom. [amu A/ps] :-239884.18686 128511.78724 67117.79989 kin. ener. [Kcal/mol] : 0.16159 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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)=-6595.647 E(kin)=4299.329 temperature=304.100 | | Etotal =-10894.976 grad(E)=27.707 E(BOND)=1568.706 E(ANGL)=1386.112 | | E(DIHE)=2282.582 E(IMPR)=484.577 E(VDW )=548.482 E(ELEC)=-17217.523 | | E(HARM)=0.000 E(CDIH)=9.755 E(NCS )=0.000 E(NOE )=42.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7061.007 E(kin)=4295.734 temperature=303.846 | | Etotal =-11356.741 grad(E)=26.967 E(BOND)=1516.481 E(ANGL)=1282.430 | | E(DIHE)=2311.592 E(IMPR)=308.859 E(VDW )=604.282 E(ELEC)=-17427.124 | | E(HARM)=0.000 E(CDIH)=12.767 E(NCS )=0.000 E(NOE )=33.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6895.146 E(kin)=4299.445 temperature=304.108 | | Etotal =-11194.591 grad(E)=27.182 E(BOND)=1557.223 E(ANGL)=1311.873 | | E(DIHE)=2309.938 E(IMPR)=343.293 E(VDW )=586.621 E(ELEC)=-17347.273 | | E(HARM)=0.000 E(CDIH)=11.647 E(NCS )=0.000 E(NOE )=32.087 | | 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)=122.877 E(kin)=43.180 temperature=3.054 | | Etotal =96.185 grad(E)=0.349 E(BOND)=33.376 E(ANGL)=31.662 | | E(DIHE)=13.374 E(IMPR)=31.198 E(VDW )=31.366 E(ELEC)=70.437 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=4.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7143.535 E(kin)=4196.595 temperature=296.834 | | Etotal =-11340.130 grad(E)=27.132 E(BOND)=1543.204 E(ANGL)=1345.614 | | E(DIHE)=2320.964 E(IMPR)=316.653 E(VDW )=638.129 E(ELEC)=-17545.371 | | E(HARM)=0.000 E(CDIH)=10.064 E(NCS )=0.000 E(NOE )=30.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7117.850 E(kin)=4248.915 temperature=300.534 | | Etotal =-11366.765 grad(E)=26.822 E(BOND)=1530.052 E(ANGL)=1285.148 | | E(DIHE)=2325.920 E(IMPR)=320.768 E(VDW )=553.294 E(ELEC)=-17427.960 | | E(HARM)=0.000 E(CDIH)=13.612 E(NCS )=0.000 E(NOE )=32.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.139 E(kin)=29.515 temperature=2.088 | | Etotal =35.549 grad(E)=0.147 E(BOND)=22.778 E(ANGL)=23.732 | | E(DIHE)=8.321 E(IMPR)=15.966 E(VDW )=34.154 E(ELEC)=44.471 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=3.147 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7006.498 E(kin)=4274.180 temperature=302.321 | | Etotal =-11280.678 grad(E)=27.002 E(BOND)=1543.637 E(ANGL)=1298.510 | | E(DIHE)=2317.929 E(IMPR)=332.031 E(VDW )=569.958 E(ELEC)=-17387.617 | | E(HARM)=0.000 E(CDIH)=12.629 E(NCS )=0.000 E(NOE )=32.244 | | 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 100 steps ----------------------- | E(kin)+E(total)=142.537 E(kin)=44.790 temperature=3.168 | | Etotal =112.555 grad(E)=0.323 E(BOND)=31.638 E(ANGL)=31.007 | | E(DIHE)=13.708 E(IMPR)=27.221 E(VDW )=36.781 E(ELEC)=71.394 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=3.625 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7186.700 E(kin)=4251.079 temperature=300.687 | | Etotal =-11437.779 grad(E)=26.809 E(BOND)=1548.521 E(ANGL)=1285.718 | | E(DIHE)=2296.894 E(IMPR)=313.342 E(VDW )=719.511 E(ELEC)=-17640.881 | | E(HARM)=0.000 E(CDIH)=11.181 E(NCS )=0.000 E(NOE )=27.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7164.236 E(kin)=4247.914 temperature=300.463 | | Etotal =-11412.150 grad(E)=26.754 E(BOND)=1538.199 E(ANGL)=1283.167 | | E(DIHE)=2300.313 E(IMPR)=311.635 E(VDW )=693.118 E(ELEC)=-17582.301 | | E(HARM)=0.000 E(CDIH)=12.209 E(NCS )=0.000 E(NOE )=31.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.748 E(kin)=28.381 temperature=2.007 | | Etotal =33.860 grad(E)=0.238 E(BOND)=25.601 E(ANGL)=25.561 | | E(DIHE)=7.196 E(IMPR)=8.758 E(VDW )=44.541 E(ELEC)=51.064 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=3.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7059.077 E(kin)=4265.425 temperature=301.702 | | Etotal =-11324.502 grad(E)=26.919 E(BOND)=1541.824 E(ANGL)=1293.396 | | E(DIHE)=2312.057 E(IMPR)=325.232 E(VDW )=611.011 E(ELEC)=-17452.511 | | E(HARM)=0.000 E(CDIH)=12.489 E(NCS )=0.000 E(NOE )=31.999 | | 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 150 steps ----------------------- | E(kin)+E(total)=138.626 E(kin)=41.943 temperature=2.967 | | Etotal =112.557 grad(E)=0.319 E(BOND)=29.872 E(ANGL)=30.183 | | E(DIHE)=14.543 E(IMPR)=24.738 E(VDW )=70.242 E(ELEC)=112.649 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=3.649 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7244.577 E(kin)=4221.605 temperature=298.603 | | Etotal =-11466.182 grad(E)=26.809 E(BOND)=1552.343 E(ANGL)=1287.658 | | E(DIHE)=2287.821 E(IMPR)=318.582 E(VDW )=667.960 E(ELEC)=-17626.357 | | E(HARM)=0.000 E(CDIH)=9.765 E(NCS )=0.000 E(NOE )=36.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7247.724 E(kin)=4247.907 temperature=300.463 | | Etotal =-11495.631 grad(E)=26.630 E(BOND)=1534.908 E(ANGL)=1290.554 | | E(DIHE)=2285.574 E(IMPR)=319.015 E(VDW )=678.251 E(ELEC)=-17648.052 | | E(HARM)=0.000 E(CDIH)=12.512 E(NCS )=0.000 E(NOE )=31.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.818 E(kin)=24.996 temperature=1.768 | | Etotal =23.995 grad(E)=0.190 E(BOND)=20.770 E(ANGL)=24.275 | | E(DIHE)=5.538 E(IMPR)=16.393 E(VDW )=17.196 E(ELEC)=36.185 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=4.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7106.239 E(kin)=4261.045 temperature=301.392 | | Etotal =-11367.284 grad(E)=26.847 E(BOND)=1540.095 E(ANGL)=1292.686 | | E(DIHE)=2305.436 E(IMPR)=323.678 E(VDW )=627.821 E(ELEC)=-17501.396 | | E(HARM)=0.000 E(CDIH)=12.495 E(NCS )=0.000 E(NOE )=31.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.582 E(kin)=39.156 temperature=2.770 | | Etotal =123.031 grad(E)=0.318 E(BOND)=28.037 E(ANGL)=28.846 | | E(DIHE)=17.257 E(IMPR)=23.096 E(VDW )=67.986 E(ELEC)=130.438 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=3.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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 4743 SELRPN: 849 atoms have been selected out of 4743 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 4743 SELRPN: 849 atoms have been selected out of 4743 SELRPN: 849 atoms have been selected out of 4743 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 95 atoms have been selected out of 4743 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/ps] : -0.02425 0.01072 0.05486 ang. mom. [amu A/ps] : -29445.94258 150372.28555 -13863.85895 kin. ener. [Kcal/mol] : 1.05223 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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)=-7498.731 E(kin)=3852.746 temperature=272.512 | | Etotal =-11351.477 grad(E)=27.123 E(BOND)=1524.687 E(ANGL)=1335.128 | | E(DIHE)=2287.821 E(IMPR)=413.473 E(VDW )=667.960 E(ELEC)=-17626.357 | | E(HARM)=0.000 E(CDIH)=9.765 E(NCS )=0.000 E(NOE )=36.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7868.318 E(kin)=3937.470 temperature=278.505 | | Etotal =-11805.788 grad(E)=26.132 E(BOND)=1470.387 E(ANGL)=1192.576 | | E(DIHE)=2301.162 E(IMPR)=288.674 E(VDW )=679.357 E(ELEC)=-17777.315 | | E(HARM)=0.000 E(CDIH)=7.747 E(NCS )=0.000 E(NOE )=31.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7722.518 E(kin)=3934.735 temperature=278.312 | | Etotal =-11657.253 grad(E)=26.548 E(BOND)=1503.567 E(ANGL)=1244.679 | | E(DIHE)=2289.695 E(IMPR)=307.308 E(VDW )=679.026 E(ELEC)=-17726.802 | | E(HARM)=0.000 E(CDIH)=12.690 E(NCS )=0.000 E(NOE )=32.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.016 E(kin)=32.626 temperature=2.308 | | Etotal =103.121 grad(E)=0.233 E(BOND)=24.808 E(ANGL)=39.516 | | E(DIHE)=6.656 E(IMPR)=22.277 E(VDW )=15.463 E(ELEC)=39.676 | | E(HARM)=0.000 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=2.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8024.901 E(kin)=3887.181 temperature=274.948 | | Etotal =-11912.082 grad(E)=26.108 E(BOND)=1506.021 E(ANGL)=1189.456 | | E(DIHE)=2299.292 E(IMPR)=261.465 E(VDW )=758.328 E(ELEC)=-17972.594 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=40.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7983.371 E(kin)=3906.388 temperature=276.307 | | Etotal =-11889.760 grad(E)=26.127 E(BOND)=1478.667 E(ANGL)=1188.517 | | E(DIHE)=2302.168 E(IMPR)=277.245 E(VDW )=729.779 E(ELEC)=-17907.409 | | E(HARM)=0.000 E(CDIH)=9.729 E(NCS )=0.000 E(NOE )=31.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.999 E(kin)=35.126 temperature=2.485 | | Etotal =46.940 grad(E)=0.173 E(BOND)=24.111 E(ANGL)=21.419 | | E(DIHE)=5.095 E(IMPR)=16.512 E(VDW )=29.648 E(ELEC)=38.667 | | E(HARM)=0.000 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=4.418 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7852.945 E(kin)=3920.562 temperature=277.309 | | Etotal =-11773.506 grad(E)=26.337 E(BOND)=1491.117 E(ANGL)=1216.598 | | E(DIHE)=2295.932 E(IMPR)=292.277 E(VDW )=704.402 E(ELEC)=-17817.105 | | E(HARM)=0.000 E(CDIH)=11.209 E(NCS )=0.000 E(NOE )=32.064 | | 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 100 steps ----------------------- | E(kin)+E(total)=158.824 E(kin)=36.743 temperature=2.599 | | Etotal =141.186 grad(E)=0.294 E(BOND)=27.448 E(ANGL)=42.411 | | E(DIHE)=8.604 E(IMPR)=24.706 E(VDW )=34.684 E(ELEC)=98.435 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=3.656 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8038.375 E(kin)=3889.681 temperature=275.125 | | Etotal =-11928.056 grad(E)=26.032 E(BOND)=1478.355 E(ANGL)=1196.968 | | E(DIHE)=2306.076 E(IMPR)=278.524 E(VDW )=684.742 E(ELEC)=-17914.355 | | E(HARM)=0.000 E(CDIH)=10.723 E(NCS )=0.000 E(NOE )=30.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8050.003 E(kin)=3889.087 temperature=275.083 | | Etotal =-11939.090 grad(E)=26.027 E(BOND)=1471.725 E(ANGL)=1186.898 | | E(DIHE)=2301.698 E(IMPR)=279.729 E(VDW )=701.492 E(ELEC)=-17921.746 | | E(HARM)=0.000 E(CDIH)=9.645 E(NCS )=0.000 E(NOE )=31.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.262 E(kin)=22.946 temperature=1.623 | | Etotal =22.635 grad(E)=0.096 E(BOND)=23.261 E(ANGL)=20.394 | | E(DIHE)=4.899 E(IMPR)=8.712 E(VDW )=28.427 E(ELEC)=33.124 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=4.971 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7918.631 E(kin)=3910.070 temperature=276.567 | | Etotal =-11828.701 grad(E)=26.234 E(BOND)=1484.653 E(ANGL)=1206.698 | | E(DIHE)=2297.854 E(IMPR)=288.094 E(VDW )=703.432 E(ELEC)=-17851.985 | | E(HARM)=0.000 E(CDIH)=10.688 E(NCS )=0.000 E(NOE )=31.865 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.675 E(kin)=35.996 temperature=2.546 | | Etotal =139.831 grad(E)=0.286 E(BOND)=27.680 E(ANGL)=39.163 | | E(DIHE)=8.046 E(IMPR)=21.615 E(VDW )=32.760 E(ELEC)=96.222 | | E(HARM)=0.000 E(CDIH)=2.435 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 | ------------------------------------------------------------------------------- NBONDS: found 592985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8129.692 E(kin)=3869.046 temperature=273.665 | | Etotal =-11998.738 grad(E)=26.164 E(BOND)=1450.926 E(ANGL)=1164.902 | | E(DIHE)=2301.491 E(IMPR)=268.139 E(VDW )=684.360 E(ELEC)=-17905.758 | | E(HARM)=0.000 E(CDIH)=7.598 E(NCS )=0.000 E(NOE )=29.605 | | 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)=-8087.364 E(kin)=3899.568 temperature=275.824 | | Etotal =-11986.932 grad(E)=25.967 E(BOND)=1462.484 E(ANGL)=1183.247 | | E(DIHE)=2302.984 E(IMPR)=281.676 E(VDW )=671.102 E(ELEC)=-17927.121 | | E(HARM)=0.000 E(CDIH)=9.761 E(NCS )=0.000 E(NOE )=28.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.336 E(kin)=24.764 temperature=1.752 | | Etotal =44.875 grad(E)=0.197 E(BOND)=21.142 E(ANGL)=27.374 | | E(DIHE)=5.588 E(IMPR)=10.558 E(VDW )=13.768 E(ELEC)=27.962 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=3.408 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7960.814 E(kin)=3907.445 temperature=276.381 | | Etotal =-11868.259 grad(E)=26.167 E(BOND)=1479.111 E(ANGL)=1200.835 | | E(DIHE)=2299.136 E(IMPR)=286.490 E(VDW )=695.350 E(ELEC)=-17870.769 | | E(HARM)=0.000 E(CDIH)=10.456 E(NCS )=0.000 E(NOE )=31.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.693 E(kin)=33.849 temperature=2.394 | | Etotal =140.934 grad(E)=0.291 E(BOND)=27.902 E(ANGL)=37.958 | | E(DIHE)=7.829 E(IMPR)=19.647 E(VDW )=32.378 E(ELEC)=90.542 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=4.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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 4743 SELRPN: 849 atoms have been selected out of 4743 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 4743 SELRPN: 849 atoms have been selected out of 4743 SELRPN: 849 atoms have been selected out of 4743 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 95 atoms have been selected out of 4743 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/ps] : 0.03288 -0.00028 0.00278 ang. mom. [amu A/ps] :-110480.46517 71262.01663 -437.21649 kin. ener. [Kcal/mol] : 0.30857 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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)=-8388.496 E(kin)=3516.865 temperature=248.755 | | Etotal =-11905.361 grad(E)=26.623 E(BOND)=1425.679 E(ANGL)=1205.582 | | E(DIHE)=2301.491 E(IMPR)=346.084 E(VDW )=684.360 E(ELEC)=-17905.758 | | E(HARM)=0.000 E(CDIH)=7.598 E(NCS )=0.000 E(NOE )=29.605 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8737.600 E(kin)=3531.495 temperature=249.790 | | Etotal =-12269.095 grad(E)=25.251 E(BOND)=1353.531 E(ANGL)=1160.236 | | E(DIHE)=2309.924 E(IMPR)=272.608 E(VDW )=722.413 E(ELEC)=-18123.904 | | E(HARM)=0.000 E(CDIH)=6.402 E(NCS )=0.000 E(NOE )=29.694 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8629.953 E(kin)=3576.464 temperature=252.970 | | Etotal =-12206.417 grad(E)=25.493 E(BOND)=1383.058 E(ANGL)=1148.674 | | E(DIHE)=2305.824 E(IMPR)=280.838 E(VDW )=668.774 E(ELEC)=-18031.235 | | E(HARM)=0.000 E(CDIH)=8.844 E(NCS )=0.000 E(NOE )=28.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.842 E(kin)=36.936 temperature=2.613 | | Etotal =84.283 grad(E)=0.268 E(BOND)=22.454 E(ANGL)=32.011 | | E(DIHE)=5.591 E(IMPR)=15.291 E(VDW )=26.313 E(ELEC)=39.845 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=2.344 | | 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 595849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8855.395 E(kin)=3529.006 temperature=249.614 | | Etotal =-12384.401 grad(E)=25.458 E(BOND)=1367.138 E(ANGL)=1147.551 | | E(DIHE)=2301.063 E(IMPR)=267.222 E(VDW )=816.352 E(ELEC)=-18327.939 | | E(HARM)=0.000 E(CDIH)=9.884 E(NCS )=0.000 E(NOE )=34.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8783.582 E(kin)=3549.659 temperature=251.075 | | Etotal =-12333.241 grad(E)=25.200 E(BOND)=1373.920 E(ANGL)=1102.579 | | E(DIHE)=2308.595 E(IMPR)=268.326 E(VDW )=791.361 E(ELEC)=-18219.632 | | E(HARM)=0.000 E(CDIH)=9.857 E(NCS )=0.000 E(NOE )=31.753 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.582 E(kin)=25.823 temperature=1.826 | | Etotal =44.627 grad(E)=0.195 E(BOND)=21.747 E(ANGL)=20.348 | | E(DIHE)=6.738 E(IMPR)=8.045 E(VDW )=33.105 E(ELEC)=64.326 | | E(HARM)=0.000 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=1.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8706.767 E(kin)=3563.061 temperature=252.023 | | Etotal =-12269.829 grad(E)=25.347 E(BOND)=1378.489 E(ANGL)=1125.627 | | E(DIHE)=2307.210 E(IMPR)=274.582 E(VDW )=730.068 E(ELEC)=-18125.434 | | E(HARM)=0.000 E(CDIH)=9.351 E(NCS )=0.000 E(NOE )=30.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.642 E(kin)=34.571 temperature=2.445 | | Etotal =92.567 grad(E)=0.276 E(BOND)=22.571 E(ANGL)=35.363 | | E(DIHE)=6.344 E(IMPR)=13.726 E(VDW )=68.199 E(ELEC)=108.333 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=2.623 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8908.100 E(kin)=3545.138 temperature=250.755 | | Etotal =-12453.238 grad(E)=24.953 E(BOND)=1374.362 E(ANGL)=1073.348 | | E(DIHE)=2280.751 E(IMPR)=258.516 E(VDW )=791.714 E(ELEC)=-18268.325 | | E(HARM)=0.000 E(CDIH)=7.436 E(NCS )=0.000 E(NOE )=28.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8921.221 E(kin)=3540.957 temperature=250.459 | | Etotal =-12462.177 grad(E)=24.917 E(BOND)=1353.487 E(ANGL)=1080.311 | | E(DIHE)=2298.379 E(IMPR)=260.029 E(VDW )=780.857 E(ELEC)=-18273.030 | | E(HARM)=0.000 E(CDIH)=10.153 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)=23.323 E(kin)=29.687 temperature=2.100 | | Etotal =29.836 grad(E)=0.289 E(BOND)=16.705 E(ANGL)=21.207 | | E(DIHE)=6.478 E(IMPR)=11.598 E(VDW )=18.489 E(ELEC)=35.302 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=3.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8778.252 E(kin)=3555.693 temperature=251.501 | | Etotal =-12333.945 grad(E)=25.203 E(BOND)=1370.155 E(ANGL)=1110.522 | | E(DIHE)=2304.266 E(IMPR)=269.731 E(VDW )=746.997 E(ELEC)=-18174.633 | | E(HARM)=0.000 E(CDIH)=9.618 E(NCS )=0.000 E(NOE )=29.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.787 E(kin)=34.629 temperature=2.449 | | Etotal =119.294 grad(E)=0.346 E(BOND)=23.907 E(ANGL)=37.947 | | E(DIHE)=7.626 E(IMPR)=14.748 E(VDW )=61.546 E(ELEC)=114.370 | | E(HARM)=0.000 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=3.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8961.879 E(kin)=3542.757 temperature=250.586 | | Etotal =-12504.636 grad(E)=24.556 E(BOND)=1403.436 E(ANGL)=1080.480 | | E(DIHE)=2286.950 E(IMPR)=260.352 E(VDW )=795.767 E(ELEC)=-18371.656 | | E(HARM)=0.000 E(CDIH)=9.531 E(NCS )=0.000 E(NOE )=30.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8930.541 E(kin)=3540.432 temperature=250.422 | | Etotal =-12470.973 grad(E)=24.920 E(BOND)=1368.591 E(ANGL)=1097.431 | | E(DIHE)=2284.800 E(IMPR)=258.692 E(VDW )=801.399 E(ELEC)=-18324.860 | | E(HARM)=0.000 E(CDIH)=10.441 E(NCS )=0.000 E(NOE )=32.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.525 E(kin)=22.774 temperature=1.611 | | Etotal =28.705 grad(E)=0.306 E(BOND)=21.784 E(ANGL)=24.834 | | E(DIHE)=5.875 E(IMPR)=9.720 E(VDW )=17.605 E(ELEC)=29.320 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=5.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8816.324 E(kin)=3551.878 temperature=251.231 | | Etotal =-12368.202 grad(E)=25.133 E(BOND)=1369.764 E(ANGL)=1107.249 | | E(DIHE)=2299.400 E(IMPR)=266.971 E(VDW )=760.598 E(ELEC)=-18212.190 | | E(HARM)=0.000 E(CDIH)=9.824 E(NCS )=0.000 E(NOE )=30.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.773 E(kin)=32.752 temperature=2.317 | | Etotal =119.999 grad(E)=0.358 E(BOND)=23.404 E(ANGL)=35.585 | | E(DIHE)=11.104 E(IMPR)=14.478 E(VDW )=58.935 E(ELEC)=119.402 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=4.131 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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 4743 SELRPN: 849 atoms have been selected out of 4743 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 4743 SELRPN: 849 atoms have been selected out of 4743 SELRPN: 849 atoms have been selected out of 4743 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 95 atoms have been selected out of 4743 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/ps] : 0.00802 -0.00318 -0.00875 ang. mom. [amu A/ps] :-178973.35988 61205.67277 58868.23816 kin. ener. [Kcal/mol] : 0.04279 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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)=-9216.862 E(kin)=3196.361 temperature=226.085 | | Etotal =-12413.224 grad(E)=25.176 E(BOND)=1378.663 E(ANGL)=1119.739 | | E(DIHE)=2286.950 E(IMPR)=337.278 E(VDW )=795.767 E(ELEC)=-18371.656 | | E(HARM)=0.000 E(CDIH)=9.531 E(NCS )=0.000 E(NOE )=30.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9611.464 E(kin)=3192.256 temperature=225.795 | | Etotal =-12803.720 grad(E)=24.308 E(BOND)=1325.067 E(ANGL)=1004.510 | | E(DIHE)=2289.807 E(IMPR)=263.448 E(VDW )=815.894 E(ELEC)=-18542.849 | | E(HARM)=0.000 E(CDIH)=10.857 E(NCS )=0.000 E(NOE )=29.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9449.230 E(kin)=3229.258 temperature=228.412 | | Etotal =-12678.489 grad(E)=24.431 E(BOND)=1312.932 E(ANGL)=1042.798 | | E(DIHE)=2291.294 E(IMPR)=271.754 E(VDW )=784.148 E(ELEC)=-18422.065 | | E(HARM)=0.000 E(CDIH)=9.942 E(NCS )=0.000 E(NOE )=30.709 | | 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)=119.173 E(kin)=21.997 temperature=1.556 | | Etotal =105.044 grad(E)=0.251 E(BOND)=21.617 E(ANGL)=38.831 | | E(DIHE)=5.390 E(IMPR)=14.035 E(VDW )=16.693 E(ELEC)=73.032 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=4.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9713.234 E(kin)=3192.146 temperature=225.787 | | Etotal =-12905.380 grad(E)=24.065 E(BOND)=1316.683 E(ANGL)=965.201 | | E(DIHE)=2277.136 E(IMPR)=251.035 E(VDW )=815.605 E(ELEC)=-18579.040 | | E(HARM)=0.000 E(CDIH)=9.994 E(NCS )=0.000 E(NOE )=38.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9656.345 E(kin)=3193.415 temperature=225.877 | | Etotal =-12849.759 grad(E)=24.090 E(BOND)=1299.605 E(ANGL)=999.625 | | E(DIHE)=2291.913 E(IMPR)=258.403 E(VDW )=836.805 E(ELEC)=-18579.629 | | E(HARM)=0.000 E(CDIH)=10.171 E(NCS )=0.000 E(NOE )=33.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.769 E(kin)=23.930 temperature=1.693 | | Etotal =35.989 grad(E)=0.186 E(BOND)=17.847 E(ANGL)=21.748 | | E(DIHE)=10.623 E(IMPR)=9.695 E(VDW )=11.693 E(ELEC)=22.150 | | E(HARM)=0.000 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=3.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9552.788 E(kin)=3211.336 temperature=227.144 | | Etotal =-12764.124 grad(E)=24.261 E(BOND)=1306.268 E(ANGL)=1021.211 | | E(DIHE)=2291.603 E(IMPR)=265.078 E(VDW )=810.476 E(ELEC)=-18500.847 | | E(HARM)=0.000 E(CDIH)=10.057 E(NCS )=0.000 E(NOE )=32.028 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.565 E(kin)=29.145 temperature=2.062 | | Etotal =116.181 grad(E)=0.279 E(BOND)=20.912 E(ANGL)=38.163 | | E(DIHE)=8.429 E(IMPR)=13.786 E(VDW )=30.014 E(ELEC)=95.492 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=3.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9736.269 E(kin)=3180.078 temperature=224.933 | | Etotal =-12916.346 grad(E)=23.673 E(BOND)=1305.534 E(ANGL)=1003.537 | | E(DIHE)=2285.117 E(IMPR)=248.676 E(VDW )=837.067 E(ELEC)=-18637.880 | | E(HARM)=0.000 E(CDIH)=8.061 E(NCS )=0.000 E(NOE )=33.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9722.600 E(kin)=3183.041 temperature=225.143 | | Etotal =-12905.641 grad(E)=23.942 E(BOND)=1289.466 E(ANGL)=984.502 | | E(DIHE)=2286.568 E(IMPR)=251.042 E(VDW )=856.420 E(ELEC)=-18611.775 | | E(HARM)=0.000 E(CDIH)=8.052 E(NCS )=0.000 E(NOE )=30.083 | | 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)=8.011 E(kin)=17.332 temperature=1.226 | | Etotal =19.189 grad(E)=0.194 E(BOND)=22.566 E(ANGL)=16.494 | | E(DIHE)=5.197 E(IMPR)=10.222 E(VDW )=15.182 E(ELEC)=23.686 | | E(HARM)=0.000 E(CDIH)=1.953 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9609.392 E(kin)=3201.904 temperature=226.477 | | Etotal =-12811.296 grad(E)=24.155 E(BOND)=1300.668 E(ANGL)=1008.975 | | E(DIHE)=2289.925 E(IMPR)=260.400 E(VDW )=825.791 E(ELEC)=-18537.823 | | E(HARM)=0.000 E(CDIH)=9.388 E(NCS )=0.000 E(NOE )=31.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.019 E(kin)=29.058 temperature=2.055 | | Etotal =116.499 grad(E)=0.295 E(BOND)=22.891 E(ANGL)=36.893 | | E(DIHE)=7.874 E(IMPR)=14.329 E(VDW )=33.860 E(ELEC)=94.871 | | E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=4.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9793.201 E(kin)=3164.466 temperature=223.829 | | Etotal =-12957.668 grad(E)=23.883 E(BOND)=1305.784 E(ANGL)=979.666 | | E(DIHE)=2279.996 E(IMPR)=259.194 E(VDW )=842.023 E(ELEC)=-18660.102 | | E(HARM)=0.000 E(CDIH)=9.242 E(NCS )=0.000 E(NOE )=26.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9744.199 E(kin)=3188.235 temperature=225.510 | | Etotal =-12932.434 grad(E)=23.867 E(BOND)=1293.621 E(ANGL)=986.310 | | E(DIHE)=2281.287 E(IMPR)=250.891 E(VDW )=845.249 E(ELEC)=-18628.306 | | E(HARM)=0.000 E(CDIH)=9.936 E(NCS )=0.000 E(NOE )=28.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.739 E(kin)=25.661 temperature=1.815 | | Etotal =34.755 grad(E)=0.229 E(BOND)=28.033 E(ANGL)=18.276 | | E(DIHE)=5.997 E(IMPR)=8.283 E(VDW )=11.963 E(ELEC)=24.490 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=3.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9643.094 E(kin)=3198.487 temperature=226.235 | | Etotal =-12841.581 grad(E)=24.083 E(BOND)=1298.906 E(ANGL)=1003.309 | | E(DIHE)=2287.766 E(IMPR)=258.023 E(VDW )=830.656 E(ELEC)=-18560.444 | | E(HARM)=0.000 E(CDIH)=9.525 E(NCS )=0.000 E(NOE )=30.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.836 E(kin)=28.861 temperature=2.041 | | Etotal =115.032 grad(E)=0.306 E(BOND)=24.470 E(ANGL)=34.650 | | E(DIHE)=8.335 E(IMPR)=13.715 E(VDW )=31.091 E(ELEC)=91.845 | | E(HARM)=0.000 E(CDIH)=2.182 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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 4743 SELRPN: 849 atoms have been selected out of 4743 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 4743 SELRPN: 849 atoms have been selected out of 4743 SELRPN: 849 atoms have been selected out of 4743 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 95 atoms have been selected out of 4743 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/ps] : 0.00508 -0.01046 -0.00975 ang. mom. [amu A/ps] : 165922.63247 -2035.02171 160620.33099 kin. ener. [Kcal/mol] : 0.06523 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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)=-10132.778 E(kin)=2792.059 temperature=197.488 | | Etotal =-12924.837 grad(E)=24.055 E(BOND)=1284.280 E(ANGL)=1017.134 | | E(DIHE)=2279.996 E(IMPR)=276.061 E(VDW )=842.023 E(ELEC)=-18660.102 | | E(HARM)=0.000 E(CDIH)=9.242 E(NCS )=0.000 E(NOE )=26.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10456.174 E(kin)=2831.123 temperature=200.251 | | Etotal =-13287.297 grad(E)=23.023 E(BOND)=1213.566 E(ANGL)=917.007 | | E(DIHE)=2294.657 E(IMPR)=248.442 E(VDW )=901.468 E(ELEC)=-18906.075 | | E(HARM)=0.000 E(CDIH)=10.604 E(NCS )=0.000 E(NOE )=33.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10344.758 E(kin)=2867.309 temperature=202.811 | | Etotal =-13212.067 grad(E)=23.248 E(BOND)=1232.759 E(ANGL)=919.718 | | E(DIHE)=2292.104 E(IMPR)=238.566 E(VDW )=864.139 E(ELEC)=-18797.710 | | E(HARM)=0.000 E(CDIH)=8.932 E(NCS )=0.000 E(NOE )=29.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.035 E(kin)=32.860 temperature=2.324 | | Etotal =96.248 grad(E)=0.261 E(BOND)=23.607 E(ANGL)=20.158 | | E(DIHE)=8.128 E(IMPR)=11.518 E(VDW )=34.371 E(ELEC)=100.208 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=3.945 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10559.627 E(kin)=2846.465 temperature=201.336 | | Etotal =-13406.093 grad(E)=22.798 E(BOND)=1218.522 E(ANGL)=892.742 | | E(DIHE)=2284.031 E(IMPR)=233.042 E(VDW )=967.378 E(ELEC)=-19043.407 | | E(HARM)=0.000 E(CDIH)=10.063 E(NCS )=0.000 E(NOE )=31.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10514.657 E(kin)=2840.549 temperature=200.918 | | Etotal =-13355.206 grad(E)=22.915 E(BOND)=1219.197 E(ANGL)=909.206 | | E(DIHE)=2295.133 E(IMPR)=235.565 E(VDW )=934.588 E(ELEC)=-18986.459 | | E(HARM)=0.000 E(CDIH)=8.821 E(NCS )=0.000 E(NOE )=28.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.309 E(kin)=20.893 temperature=1.478 | | Etotal =38.411 grad(E)=0.178 E(BOND)=23.523 E(ANGL)=17.161 | | E(DIHE)=4.590 E(IMPR)=7.862 E(VDW )=16.563 E(ELEC)=52.933 | | E(HARM)=0.000 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=5.112 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10429.707 E(kin)=2853.929 temperature=201.864 | | Etotal =-13283.636 grad(E)=23.081 E(BOND)=1225.978 E(ANGL)=914.462 | | E(DIHE)=2293.619 E(IMPR)=237.065 E(VDW )=899.364 E(ELEC)=-18892.084 | | E(HARM)=0.000 E(CDIH)=8.877 E(NCS )=0.000 E(NOE )=29.083 | | 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 100 steps ----------------------- | E(kin)+E(total)=119.907 E(kin)=30.613 temperature=2.165 | | Etotal =102.429 grad(E)=0.279 E(BOND)=24.522 E(ANGL)=19.444 | | E(DIHE)=6.772 E(IMPR)=9.974 E(VDW )=44.369 E(ELEC)=123.808 | | E(HARM)=0.000 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=4.578 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10583.347 E(kin)=2874.187 temperature=203.297 | | Etotal =-13457.534 grad(E)=22.471 E(BOND)=1180.701 E(ANGL)=863.183 | | E(DIHE)=2280.203 E(IMPR)=235.484 E(VDW )=926.017 E(ELEC)=-18994.818 | | E(HARM)=0.000 E(CDIH)=14.248 E(NCS )=0.000 E(NOE )=37.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10580.419 E(kin)=2831.072 temperature=200.247 | | Etotal =-13411.490 grad(E)=22.776 E(BOND)=1206.365 E(ANGL)=896.863 | | E(DIHE)=2291.587 E(IMPR)=233.984 E(VDW )=951.206 E(ELEC)=-19036.410 | | E(HARM)=0.000 E(CDIH)=11.799 E(NCS )=0.000 E(NOE )=33.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.467 E(kin)=21.220 temperature=1.501 | | Etotal =20.577 grad(E)=0.201 E(BOND)=22.756 E(ANGL)=17.838 | | E(DIHE)=6.598 E(IMPR)=8.624 E(VDW )=18.884 E(ELEC)=26.027 | | E(HARM)=0.000 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=2.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10479.944 E(kin)=2846.310 temperature=201.325 | | Etotal =-13326.254 grad(E)=22.980 E(BOND)=1219.440 E(ANGL)=908.596 | | E(DIHE)=2292.942 E(IMPR)=236.038 E(VDW )=916.644 E(ELEC)=-18940.193 | | E(HARM)=0.000 E(CDIH)=9.851 E(NCS )=0.000 E(NOE )=30.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.089 E(kin)=29.849 temperature=2.111 | | Etotal =103.770 grad(E)=0.293 E(BOND)=25.670 E(ANGL)=20.662 | | E(DIHE)=6.783 E(IMPR)=9.655 E(VDW )=45.039 E(ELEC)=122.774 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=4.409 | | 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 605039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10587.390 E(kin)=2799.968 temperature=198.047 | | Etotal =-13387.358 grad(E)=22.949 E(BOND)=1192.735 E(ANGL)=919.325 | | E(DIHE)=2273.949 E(IMPR)=244.695 E(VDW )=918.650 E(ELEC)=-18973.138 | | E(HARM)=0.000 E(CDIH)=10.863 E(NCS )=0.000 E(NOE )=25.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10610.616 E(kin)=2826.826 temperature=199.947 | | Etotal =-13437.441 grad(E)=22.736 E(BOND)=1204.145 E(ANGL)=891.761 | | E(DIHE)=2275.704 E(IMPR)=235.863 E(VDW )=899.486 E(ELEC)=-18985.810 | | E(HARM)=0.000 E(CDIH)=11.129 E(NCS )=0.000 E(NOE )=30.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.859 E(kin)=19.315 temperature=1.366 | | Etotal =21.664 grad(E)=0.172 E(BOND)=17.954 E(ANGL)=22.279 | | E(DIHE)=8.030 E(IMPR)=10.106 E(VDW )=34.471 E(ELEC)=39.077 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=3.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10512.612 E(kin)=2841.439 temperature=200.981 | | Etotal =-13354.051 grad(E)=22.919 E(BOND)=1215.616 E(ANGL)=904.387 | | E(DIHE)=2288.632 E(IMPR)=235.994 E(VDW )=912.355 E(ELEC)=-18951.597 | | E(HARM)=0.000 E(CDIH)=10.171 E(NCS )=0.000 E(NOE )=30.391 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.305 E(kin)=28.856 temperature=2.041 | | Etotal =102.525 grad(E)=0.288 E(BOND)=24.873 E(ANGL)=22.303 | | E(DIHE)=10.312 E(IMPR)=9.770 E(VDW )=43.286 E(ELEC)=109.896 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=4.147 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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 4743 SELRPN: 849 atoms have been selected out of 4743 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 4743 SELRPN: 849 atoms have been selected out of 4743 SELRPN: 849 atoms have been selected out of 4743 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 95 atoms have been selected out of 4743 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/ps] : 0.00383 0.03563 0.01141 ang. mom. [amu A/ps] : 113244.48347 -24464.61977 -35158.09821 kin. ener. [Kcal/mol] : 0.40076 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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)=-10915.460 E(kin)=2447.044 temperature=173.084 | | Etotal =-13362.504 grad(E)=23.014 E(BOND)=1174.886 E(ANGL)=954.910 | | E(DIHE)=2273.949 E(IMPR)=251.813 E(VDW )=918.650 E(ELEC)=-18973.138 | | E(HARM)=0.000 E(CDIH)=10.863 E(NCS )=0.000 E(NOE )=25.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11317.837 E(kin)=2498.673 temperature=176.736 | | Etotal =-13816.510 grad(E)=21.394 E(BOND)=1136.089 E(ANGL)=814.722 | | E(DIHE)=2267.768 E(IMPR)=214.289 E(VDW )=907.212 E(ELEC)=-19199.988 | | E(HARM)=0.000 E(CDIH)=11.015 E(NCS )=0.000 E(NOE )=32.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11123.371 E(kin)=2523.634 temperature=178.502 | | Etotal =-13647.005 grad(E)=21.853 E(BOND)=1155.340 E(ANGL)=844.085 | | E(DIHE)=2265.787 E(IMPR)=224.068 E(VDW )=874.556 E(ELEC)=-19047.809 | | E(HARM)=0.000 E(CDIH)=8.890 E(NCS )=0.000 E(NOE )=28.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.304 E(kin)=21.705 temperature=1.535 | | Etotal =126.548 grad(E)=0.345 E(BOND)=24.291 E(ANGL)=34.017 | | E(DIHE)=3.250 E(IMPR)=10.465 E(VDW )=20.390 E(ELEC)=75.434 | | E(HARM)=0.000 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=2.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11426.768 E(kin)=2482.290 temperature=175.577 | | Etotal =-13909.059 grad(E)=21.235 E(BOND)=1132.299 E(ANGL)=800.869 | | E(DIHE)=2264.925 E(IMPR)=207.409 E(VDW )=1065.656 E(ELEC)=-19419.552 | | E(HARM)=0.000 E(CDIH)=9.426 E(NCS )=0.000 E(NOE )=29.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11364.616 E(kin)=2487.032 temperature=175.913 | | Etotal =-13851.648 grad(E)=21.404 E(BOND)=1134.280 E(ANGL)=808.527 | | E(DIHE)=2275.860 E(IMPR)=210.815 E(VDW )=1033.896 E(ELEC)=-19352.609 | | E(HARM)=0.000 E(CDIH)=8.764 E(NCS )=0.000 E(NOE )=28.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.959 E(kin)=17.179 temperature=1.215 | | Etotal =37.390 grad(E)=0.133 E(BOND)=16.646 E(ANGL)=12.775 | | E(DIHE)=4.785 E(IMPR)=7.520 E(VDW )=55.794 E(ELEC)=80.594 | | E(HARM)=0.000 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=3.493 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11243.994 E(kin)=2505.333 temperature=177.207 | | Etotal =-13749.327 grad(E)=21.628 E(BOND)=1144.810 E(ANGL)=826.306 | | E(DIHE)=2270.824 E(IMPR)=217.442 E(VDW )=954.226 E(ELEC)=-19200.209 | | E(HARM)=0.000 E(CDIH)=8.827 E(NCS )=0.000 E(NOE )=28.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.934 E(kin)=26.796 temperature=1.895 | | Etotal =138.477 grad(E)=0.345 E(BOND)=23.333 E(ANGL)=31.245 | | E(DIHE)=6.488 E(IMPR)=11.267 E(VDW )=90.065 E(ELEC)=171.227 | | E(HARM)=0.000 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=3.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11478.640 E(kin)=2479.438 temperature=175.376 | | Etotal =-13958.078 grad(E)=21.129 E(BOND)=1113.489 E(ANGL)=787.479 | | E(DIHE)=2274.377 E(IMPR)=213.504 E(VDW )=1089.525 E(ELEC)=-19477.442 | | E(HARM)=0.000 E(CDIH)=10.936 E(NCS )=0.000 E(NOE )=30.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11433.292 E(kin)=2480.670 temperature=175.463 | | Etotal =-13913.962 grad(E)=21.279 E(BOND)=1126.468 E(ANGL)=790.098 | | E(DIHE)=2270.625 E(IMPR)=212.573 E(VDW )=1091.639 E(ELEC)=-19442.186 | | E(HARM)=0.000 E(CDIH)=10.566 E(NCS )=0.000 E(NOE )=26.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.360 E(kin)=15.660 temperature=1.108 | | Etotal =28.668 grad(E)=0.132 E(BOND)=20.364 E(ANGL)=15.358 | | E(DIHE)=3.966 E(IMPR)=6.765 E(VDW )=7.726 E(ELEC)=27.767 | | E(HARM)=0.000 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=1.759 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11307.093 E(kin)=2497.112 temperature=176.626 | | Etotal =-13804.205 grad(E)=21.512 E(BOND)=1138.696 E(ANGL)=814.237 | | E(DIHE)=2270.757 E(IMPR)=215.819 E(VDW )=1000.031 E(ELEC)=-19280.868 | | E(HARM)=0.000 E(CDIH)=9.407 E(NCS )=0.000 E(NOE )=27.717 | | 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 150 steps ----------------------- | E(kin)+E(total)=153.885 E(kin)=26.374 temperature=1.866 | | Etotal =138.134 grad(E)=0.335 E(BOND)=23.999 E(ANGL)=31.950 | | E(DIHE)=5.772 E(IMPR)=10.254 E(VDW )=98.101 E(ELEC)=181.148 | | E(HARM)=0.000 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=3.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11504.322 E(kin)=2500.353 temperature=176.855 | | Etotal =-14004.676 grad(E)=21.050 E(BOND)=1123.148 E(ANGL)=790.919 | | E(DIHE)=2276.311 E(IMPR)=213.972 E(VDW )=1003.158 E(ELEC)=-19446.397 | | E(HARM)=0.000 E(CDIH)=9.228 E(NCS )=0.000 E(NOE )=24.985 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11486.553 E(kin)=2477.654 temperature=175.249 | | Etotal =-13964.207 grad(E)=21.158 E(BOND)=1125.609 E(ANGL)=792.850 | | E(DIHE)=2275.194 E(IMPR)=210.664 E(VDW )=1049.807 E(ELEC)=-19452.773 | | E(HARM)=0.000 E(CDIH)=7.882 E(NCS )=0.000 E(NOE )=26.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.177 E(kin)=12.601 temperature=0.891 | | Etotal =18.659 grad(E)=0.162 E(BOND)=16.362 E(ANGL)=12.556 | | E(DIHE)=6.779 E(IMPR)=5.735 E(VDW )=18.816 E(ELEC)=21.305 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=3.198 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11351.958 E(kin)=2492.248 temperature=176.282 | | Etotal =-13844.206 grad(E)=21.423 E(BOND)=1135.424 E(ANGL)=808.890 | | E(DIHE)=2271.866 E(IMPR)=214.530 E(VDW )=1012.475 E(ELEC)=-19323.844 | | E(HARM)=0.000 E(CDIH)=9.026 E(NCS )=0.000 E(NOE )=27.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.389 E(kin)=25.148 temperature=1.779 | | Etotal =138.557 grad(E)=0.338 E(BOND)=23.044 E(ANGL)=29.846 | | E(DIHE)=6.338 E(IMPR)=9.595 E(VDW )=88.153 E(ELEC)=173.969 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=3.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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 4743 SELRPN: 849 atoms have been selected out of 4743 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 4743 SELRPN: 849 atoms have been selected out of 4743 SELRPN: 849 atoms have been selected out of 4743 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 95 atoms have been selected out of 4743 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/ps] : -0.01642 0.01975 -0.00858 ang. mom. [amu A/ps] : -58098.85582 -57602.10730 -78051.38143 kin. ener. [Kcal/mol] : 0.20779 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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)=-11871.644 E(kin)=2103.759 temperature=148.803 | | Etotal =-13975.403 grad(E)=21.182 E(BOND)=1114.076 E(ANGL)=823.209 | | E(DIHE)=2276.311 E(IMPR)=220.027 E(VDW )=1003.158 E(ELEC)=-19446.397 | | E(HARM)=0.000 E(CDIH)=9.228 E(NCS )=0.000 E(NOE )=24.985 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12142.824 E(kin)=2127.315 temperature=150.469 | | Etotal =-14270.140 grad(E)=20.052 E(BOND)=1070.776 E(ANGL)=740.219 | | E(DIHE)=2272.963 E(IMPR)=190.352 E(VDW )=1118.720 E(ELEC)=-19691.079 | | E(HARM)=0.000 E(CDIH)=7.538 E(NCS )=0.000 E(NOE )=20.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12065.995 E(kin)=2153.895 temperature=152.349 | | Etotal =-14219.891 grad(E)=20.237 E(BOND)=1067.277 E(ANGL)=753.840 | | E(DIHE)=2273.855 E(IMPR)=197.920 E(VDW )=1051.542 E(ELEC)=-19596.557 | | E(HARM)=0.000 E(CDIH)=7.681 E(NCS )=0.000 E(NOE )=24.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.556 E(kin)=31.865 temperature=2.254 | | Etotal =69.736 grad(E)=0.268 E(BOND)=19.916 E(ANGL)=21.303 | | E(DIHE)=4.282 E(IMPR)=6.764 E(VDW )=35.005 E(ELEC)=68.225 | | E(HARM)=0.000 E(CDIH)=1.569 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 611105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12235.930 E(kin)=2144.939 temperature=151.716 | | Etotal =-14380.869 grad(E)=19.685 E(BOND)=1078.430 E(ANGL)=713.435 | | E(DIHE)=2263.759 E(IMPR)=191.394 E(VDW )=1159.601 E(ELEC)=-19820.235 | | E(HARM)=0.000 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=27.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12201.132 E(kin)=2132.057 temperature=150.805 | | Etotal =-14333.189 grad(E)=19.922 E(BOND)=1053.354 E(ANGL)=726.191 | | E(DIHE)=2267.433 E(IMPR)=195.588 E(VDW )=1122.208 E(ELEC)=-19729.806 | | E(HARM)=0.000 E(CDIH)=7.668 E(NCS )=0.000 E(NOE )=24.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.351 E(kin)=14.439 temperature=1.021 | | Etotal =27.134 grad(E)=0.169 E(BOND)=19.038 E(ANGL)=12.858 | | E(DIHE)=4.034 E(IMPR)=7.172 E(VDW )=25.366 E(ELEC)=40.793 | | E(HARM)=0.000 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=2.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12133.564 E(kin)=2142.976 temperature=151.577 | | Etotal =-14276.540 grad(E)=20.079 E(BOND)=1060.316 E(ANGL)=740.015 | | E(DIHE)=2270.644 E(IMPR)=196.754 E(VDW )=1086.875 E(ELEC)=-19663.182 | | E(HARM)=0.000 E(CDIH)=7.674 E(NCS )=0.000 E(NOE )=24.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=95.224 E(kin)=27.040 temperature=1.913 | | Etotal =77.516 grad(E)=0.274 E(BOND)=20.688 E(ANGL)=22.376 | | E(DIHE)=5.255 E(IMPR)=7.068 E(VDW )=46.721 E(ELEC)=87.168 | | E(HARM)=0.000 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=3.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12254.215 E(kin)=2120.015 temperature=149.953 | | Etotal =-14374.230 grad(E)=19.726 E(BOND)=1096.586 E(ANGL)=716.820 | | E(DIHE)=2272.372 E(IMPR)=181.455 E(VDW )=1126.958 E(ELEC)=-19801.676 | | E(HARM)=0.000 E(CDIH)=7.918 E(NCS )=0.000 E(NOE )=25.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12255.579 E(kin)=2122.663 temperature=150.140 | | Etotal =-14378.242 grad(E)=19.784 E(BOND)=1054.915 E(ANGL)=724.424 | | E(DIHE)=2272.515 E(IMPR)=189.390 E(VDW )=1161.999 E(ELEC)=-19815.526 | | E(HARM)=0.000 E(CDIH)=7.673 E(NCS )=0.000 E(NOE )=26.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.512 E(kin)=14.085 temperature=0.996 | | Etotal =13.109 grad(E)=0.134 E(BOND)=20.827 E(ANGL)=13.719 | | E(DIHE)=2.745 E(IMPR)=7.628 E(VDW )=13.693 E(ELEC)=21.116 | | E(HARM)=0.000 E(CDIH)=1.005 E(NCS )=0.000 E(NOE )=2.055 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12174.236 E(kin)=2136.205 temperature=151.098 | | Etotal =-14310.441 grad(E)=19.981 E(BOND)=1058.515 E(ANGL)=734.818 | | E(DIHE)=2271.268 E(IMPR)=194.299 E(VDW )=1111.916 E(ELEC)=-19713.963 | | E(HARM)=0.000 E(CDIH)=7.674 E(NCS )=0.000 E(NOE )=25.032 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=96.786 E(kin)=25.402 temperature=1.797 | | Etotal =79.760 grad(E)=0.274 E(BOND)=20.890 E(ANGL)=21.226 | | E(DIHE)=4.658 E(IMPR)=8.047 E(VDW )=52.649 E(ELEC)=101.841 | | E(HARM)=0.000 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=2.934 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12289.425 E(kin)=2123.790 temperature=150.220 | | Etotal =-14413.215 grad(E)=19.810 E(BOND)=1085.642 E(ANGL)=724.838 | | E(DIHE)=2256.618 E(IMPR)=208.556 E(VDW )=1099.344 E(ELEC)=-19823.284 | | E(HARM)=0.000 E(CDIH)=8.569 E(NCS )=0.000 E(NOE )=26.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12282.713 E(kin)=2125.287 temperature=150.326 | | Etotal =-14408.000 grad(E)=19.716 E(BOND)=1054.560 E(ANGL)=726.627 | | E(DIHE)=2265.821 E(IMPR)=195.081 E(VDW )=1116.964 E(ELEC)=-19801.749 | | E(HARM)=0.000 E(CDIH)=7.559 E(NCS )=0.000 E(NOE )=27.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.441 E(kin)=10.543 temperature=0.746 | | Etotal =12.931 grad(E)=0.087 E(BOND)=15.955 E(ANGL)=8.897 | | E(DIHE)=5.980 E(IMPR)=6.989 E(VDW )=24.516 E(ELEC)=28.518 | | E(HARM)=0.000 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=1.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12201.355 E(kin)=2133.476 temperature=150.905 | | Etotal =-14334.831 grad(E)=19.915 E(BOND)=1057.526 E(ANGL)=732.770 | | E(DIHE)=2269.906 E(IMPR)=194.495 E(VDW )=1113.178 E(ELEC)=-19735.910 | | E(HARM)=0.000 E(CDIH)=7.645 E(NCS )=0.000 E(NOE )=25.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.318 E(kin)=23.110 temperature=1.635 | | Etotal =81.226 grad(E)=0.267 E(BOND)=19.846 E(ANGL)=19.242 | | E(DIHE)=5.548 E(IMPR)=7.803 E(VDW )=47.265 E(ELEC)=97.093 | | E(HARM)=0.000 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=2.775 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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 4743 SELRPN: 849 atoms have been selected out of 4743 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 4743 SELRPN: 849 atoms have been selected out of 4743 SELRPN: 849 atoms have been selected out of 4743 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 95 atoms have been selected out of 4743 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/ps] : 0.02857 0.00046 -0.00753 ang. mom. [amu A/ps] : 50925.24569 53236.18756-113553.39930 kin. ener. [Kcal/mol] : 0.24740 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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)=-12576.966 E(kin)=1801.755 temperature=127.442 | | Etotal =-14378.722 grad(E)=20.001 E(BOND)=1085.642 E(ANGL)=755.074 | | E(DIHE)=2256.618 E(IMPR)=212.813 E(VDW )=1099.344 E(ELEC)=-19823.284 | | E(HARM)=0.000 E(CDIH)=8.569 E(NCS )=0.000 E(NOE )=26.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12995.675 E(kin)=1764.712 temperature=124.822 | | Etotal =-14760.387 grad(E)=18.146 E(BOND)=1006.505 E(ANGL)=642.333 | | E(DIHE)=2268.784 E(IMPR)=183.006 E(VDW )=1144.991 E(ELEC)=-20039.754 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=27.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12845.109 E(kin)=1816.843 temperature=128.509 | | Etotal =-14661.952 grad(E)=18.622 E(BOND)=991.555 E(ANGL)=679.705 | | E(DIHE)=2261.926 E(IMPR)=191.273 E(VDW )=1105.791 E(ELEC)=-19927.975 | | E(HARM)=0.000 E(CDIH)=7.446 E(NCS )=0.000 E(NOE )=28.326 | | 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)=123.584 E(kin)=29.042 temperature=2.054 | | Etotal =99.029 grad(E)=0.361 E(BOND)=22.093 E(ANGL)=25.713 | | E(DIHE)=3.684 E(IMPR)=10.704 E(VDW )=25.588 E(ELEC)=80.555 | | E(HARM)=0.000 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=1.661 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13052.303 E(kin)=1766.886 temperature=124.975 | | Etotal =-14819.189 grad(E)=18.319 E(BOND)=1007.084 E(ANGL)=652.152 | | E(DIHE)=2267.768 E(IMPR)=178.893 E(VDW )=1203.527 E(ELEC)=-20160.571 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=25.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13020.780 E(kin)=1774.599 temperature=125.521 | | Etotal =-14795.379 grad(E)=18.191 E(BOND)=975.219 E(ANGL)=643.687 | | E(DIHE)=2270.029 E(IMPR)=175.868 E(VDW )=1184.343 E(ELEC)=-20077.315 | | E(HARM)=0.000 E(CDIH)=6.865 E(NCS )=0.000 E(NOE )=25.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.366 E(kin)=8.850 temperature=0.626 | | Etotal =22.011 grad(E)=0.164 E(BOND)=20.076 E(ANGL)=11.531 | | E(DIHE)=3.545 E(IMPR)=6.490 E(VDW )=24.624 E(ELEC)=49.729 | | E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=2.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12932.945 E(kin)=1795.721 temperature=127.015 | | Etotal =-14728.665 grad(E)=18.407 E(BOND)=983.387 E(ANGL)=661.696 | | E(DIHE)=2265.977 E(IMPR)=183.571 E(VDW )=1145.067 E(ELEC)=-20002.645 | | E(HARM)=0.000 E(CDIH)=7.155 E(NCS )=0.000 E(NOE )=27.126 | | 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 100 steps ----------------------- | E(kin)+E(total)=124.656 E(kin)=30.117 temperature=2.130 | | Etotal =97.961 grad(E)=0.354 E(BOND)=22.634 E(ANGL)=26.858 | | E(DIHE)=5.430 E(IMPR)=11.734 E(VDW )=46.617 E(ELEC)=100.283 | | E(HARM)=0.000 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=2.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13076.612 E(kin)=1753.714 temperature=124.044 | | Etotal =-14830.326 grad(E)=18.154 E(BOND)=985.967 E(ANGL)=645.060 | | E(DIHE)=2261.674 E(IMPR)=173.152 E(VDW )=1203.698 E(ELEC)=-20137.541 | | E(HARM)=0.000 E(CDIH)=8.477 E(NCS )=0.000 E(NOE )=29.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13078.389 E(kin)=1769.868 temperature=125.186 | | Etotal =-14848.256 grad(E)=18.048 E(BOND)=964.162 E(ANGL)=632.350 | | E(DIHE)=2267.868 E(IMPR)=177.048 E(VDW )=1206.409 E(ELEC)=-20128.864 | | E(HARM)=0.000 E(CDIH)=7.968 E(NCS )=0.000 E(NOE )=24.804 | | 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)=8.957 E(kin)=9.572 temperature=0.677 | | Etotal =9.046 grad(E)=0.087 E(BOND)=17.098 E(ANGL)=9.945 | | E(DIHE)=3.038 E(IMPR)=5.290 E(VDW )=8.118 E(ELEC)=19.911 | | E(HARM)=0.000 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=1.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12981.426 E(kin)=1787.103 temperature=126.405 | | Etotal =-14768.529 grad(E)=18.287 E(BOND)=976.979 E(ANGL)=651.914 | | E(DIHE)=2266.607 E(IMPR)=181.396 E(VDW )=1165.514 E(ELEC)=-20044.718 | | E(HARM)=0.000 E(CDIH)=7.426 E(NCS )=0.000 E(NOE )=26.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.829 E(kin)=27.995 temperature=1.980 | | Etotal =97.995 grad(E)=0.338 E(BOND)=22.828 E(ANGL)=26.557 | | E(DIHE)=4.850 E(IMPR)=10.515 E(VDW )=48.030 E(ELEC)=101.867 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=2.514 | | 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 616010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13056.487 E(kin)=1780.991 temperature=125.973 | | Etotal =-14837.478 grad(E)=18.152 E(BOND)=967.320 E(ANGL)=630.273 | | E(DIHE)=2263.073 E(IMPR)=186.070 E(VDW )=1165.392 E(ELEC)=-20085.139 | | E(HARM)=0.000 E(CDIH)=8.356 E(NCS )=0.000 E(NOE )=27.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13073.588 E(kin)=1765.408 temperature=124.871 | | Etotal =-14838.996 grad(E)=18.063 E(BOND)=962.717 E(ANGL)=643.676 | | E(DIHE)=2262.000 E(IMPR)=176.160 E(VDW )=1181.917 E(ELEC)=-20101.385 | | E(HARM)=0.000 E(CDIH)=7.242 E(NCS )=0.000 E(NOE )=28.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.617 E(kin)=9.542 temperature=0.675 | | Etotal =13.244 grad(E)=0.130 E(BOND)=22.308 E(ANGL)=11.628 | | E(DIHE)=2.133 E(IMPR)=5.907 E(VDW )=14.196 E(ELEC)=24.288 | | E(HARM)=0.000 E(CDIH)=1.074 E(NCS )=0.000 E(NOE )=2.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13004.466 E(kin)=1781.679 temperature=126.022 | | Etotal =-14786.146 grad(E)=18.231 E(BOND)=973.413 E(ANGL)=649.854 | | E(DIHE)=2265.456 E(IMPR)=180.087 E(VDW )=1169.615 E(ELEC)=-20058.885 | | E(HARM)=0.000 E(CDIH)=7.380 E(NCS )=0.000 E(NOE )=26.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.694 E(kin)=26.435 temperature=1.870 | | Etotal =90.428 grad(E)=0.315 E(BOND)=23.524 E(ANGL)=23.989 | | E(DIHE)=4.771 E(IMPR)=9.838 E(VDW )=42.790 E(ELEC)=92.370 | | E(HARM)=0.000 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=2.608 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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 4743 SELRPN: 849 atoms have been selected out of 4743 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 4743 SELRPN: 849 atoms have been selected out of 4743 SELRPN: 849 atoms have been selected out of 4743 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 95 atoms have been selected out of 4743 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/ps] : 0.00542 0.00532 -0.00620 ang. mom. [amu A/ps] : -80208.25616 -58164.75874 -70064.35298 kin. ener. [Kcal/mol] : 0.02723 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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)=-13401.375 E(kin)=1412.628 temperature=99.918 | | Etotal =-14814.004 grad(E)=18.262 E(BOND)=967.320 E(ANGL)=653.747 | | E(DIHE)=2263.073 E(IMPR)=186.070 E(VDW )=1165.392 E(ELEC)=-20085.139 | | E(HARM)=0.000 E(CDIH)=8.356 E(NCS )=0.000 E(NOE )=27.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13769.768 E(kin)=1415.974 temperature=100.155 | | Etotal =-15185.743 grad(E)=16.438 E(BOND)=893.093 E(ANGL)=566.198 | | E(DIHE)=2260.753 E(IMPR)=158.994 E(VDW )=1182.424 E(ELEC)=-20283.705 | | E(HARM)=0.000 E(CDIH)=7.888 E(NCS )=0.000 E(NOE )=28.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13632.822 E(kin)=1458.161 temperature=103.139 | | Etotal =-15090.983 grad(E)=16.810 E(BOND)=901.218 E(ANGL)=585.156 | | E(DIHE)=2262.473 E(IMPR)=166.699 E(VDW )=1139.504 E(ELEC)=-20179.907 | | E(HARM)=0.000 E(CDIH)=7.108 E(NCS )=0.000 E(NOE )=26.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.721 E(kin)=25.965 temperature=1.837 | | Etotal =97.118 grad(E)=0.371 E(BOND)=23.050 E(ANGL)=20.074 | | E(DIHE)=2.304 E(IMPR)=7.324 E(VDW )=20.573 E(ELEC)=58.463 | | E(HARM)=0.000 E(CDIH)=0.985 E(NCS )=0.000 E(NOE )=2.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13821.056 E(kin)=1418.971 temperature=100.367 | | Etotal =-15240.027 grad(E)=16.207 E(BOND)=914.127 E(ANGL)=545.623 | | E(DIHE)=2267.648 E(IMPR)=160.084 E(VDW )=1242.683 E(ELEC)=-20402.217 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=25.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13799.578 E(kin)=1419.919 temperature=100.434 | | Etotal =-15219.497 grad(E)=16.361 E(BOND)=888.613 E(ANGL)=558.577 | | E(DIHE)=2265.195 E(IMPR)=159.100 E(VDW )=1223.833 E(ELEC)=-20346.430 | | E(HARM)=0.000 E(CDIH)=7.293 E(NCS )=0.000 E(NOE )=24.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.552 E(kin)=9.258 temperature=0.655 | | Etotal =19.199 grad(E)=0.188 E(BOND)=15.022 E(ANGL)=10.687 | | E(DIHE)=3.834 E(IMPR)=4.758 E(VDW )=19.009 E(ELEC)=37.172 | | E(HARM)=0.000 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=2.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13716.200 E(kin)=1439.040 temperature=101.786 | | Etotal =-15155.240 grad(E)=16.586 E(BOND)=894.915 E(ANGL)=571.867 | | E(DIHE)=2263.834 E(IMPR)=162.899 E(VDW )=1181.669 E(ELEC)=-20263.169 | | E(HARM)=0.000 E(CDIH)=7.200 E(NCS )=0.000 E(NOE )=25.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.557 E(kin)=27.305 temperature=1.931 | | Etotal =95.022 grad(E)=0.370 E(BOND)=20.450 E(ANGL)=20.861 | | E(DIHE)=3.443 E(IMPR)=7.251 E(VDW )=46.585 E(ELEC)=96.604 | | E(HARM)=0.000 E(CDIH)=1.078 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 | ------------------------------------------------------------------------------- NBONDS: found 619277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13858.609 E(kin)=1421.762 temperature=100.564 | | Etotal =-15280.371 grad(E)=16.142 E(BOND)=894.160 E(ANGL)=548.300 | | E(DIHE)=2269.293 E(IMPR)=157.391 E(VDW )=1235.112 E(ELEC)=-20414.596 | | E(HARM)=0.000 E(CDIH)=8.507 E(NCS )=0.000 E(NOE )=21.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13835.794 E(kin)=1418.626 temperature=100.342 | | Etotal =-15254.420 grad(E)=16.244 E(BOND)=885.245 E(ANGL)=556.154 | | E(DIHE)=2271.304 E(IMPR)=157.265 E(VDW )=1257.659 E(ELEC)=-20414.299 | | E(HARM)=0.000 E(CDIH)=7.745 E(NCS )=0.000 E(NOE )=24.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.157 E(kin)=11.477 temperature=0.812 | | Etotal =16.343 grad(E)=0.198 E(BOND)=16.406 E(ANGL)=9.917 | | E(DIHE)=3.199 E(IMPR)=4.656 E(VDW )=12.228 E(ELEC)=19.600 | | E(HARM)=0.000 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=1.940 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13756.065 E(kin)=1432.235 temperature=101.305 | | Etotal =-15188.300 grad(E)=16.472 E(BOND)=891.692 E(ANGL)=566.629 | | E(DIHE)=2266.324 E(IMPR)=161.021 E(VDW )=1206.999 E(ELEC)=-20313.545 | | E(HARM)=0.000 E(CDIH)=7.382 E(NCS )=0.000 E(NOE )=25.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.472 E(kin)=25.170 temperature=1.780 | | Etotal =91.074 grad(E)=0.361 E(BOND)=19.731 E(ANGL)=19.436 | | E(DIHE)=4.870 E(IMPR)=7.024 E(VDW )=52.724 E(ELEC)=106.889 | | E(HARM)=0.000 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=2.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13835.247 E(kin)=1420.581 temperature=100.481 | | Etotal =-15255.829 grad(E)=16.248 E(BOND)=890.288 E(ANGL)=555.275 | | E(DIHE)=2258.738 E(IMPR)=178.004 E(VDW )=1224.185 E(ELEC)=-20399.476 | | E(HARM)=0.000 E(CDIH)=10.486 E(NCS )=0.000 E(NOE )=26.673 | | 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)=-13854.336 E(kin)=1410.893 temperature=99.795 | | Etotal =-15265.229 grad(E)=16.205 E(BOND)=881.642 E(ANGL)=556.689 | | E(DIHE)=2260.789 E(IMPR)=166.740 E(VDW )=1222.523 E(ELEC)=-20387.193 | | E(HARM)=0.000 E(CDIH)=7.648 E(NCS )=0.000 E(NOE )=25.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.769 E(kin)=8.975 temperature=0.635 | | Etotal =14.097 grad(E)=0.138 E(BOND)=14.094 E(ANGL)=8.525 | | E(DIHE)=3.395 E(IMPR)=6.089 E(VDW )=19.087 E(ELEC)=23.246 | | E(HARM)=0.000 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=2.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13780.632 E(kin)=1426.900 temperature=100.927 | | Etotal =-15207.532 grad(E)=16.405 E(BOND)=889.179 E(ANGL)=564.144 | | E(DIHE)=2264.940 E(IMPR)=162.451 E(VDW )=1210.880 E(ELEC)=-20331.957 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=25.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.613 E(kin)=24.098 temperature=1.704 | | Etotal =85.908 grad(E)=0.340 E(BOND)=18.989 E(ANGL)=17.889 | | E(DIHE)=5.139 E(IMPR)=7.239 E(VDW )=47.129 E(ELEC)=98.595 | | E(HARM)=0.000 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=2.532 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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 4743 SELRPN: 849 atoms have been selected out of 4743 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 4743 SELRPN: 849 atoms have been selected out of 4743 SELRPN: 849 atoms have been selected out of 4743 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 95 atoms have been selected out of 4743 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/ps] : -0.00264 -0.00708 -0.01174 ang. mom. [amu A/ps] : -25659.80304 2045.54388 30310.51299 kin. ener. [Kcal/mol] : 0.05526 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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)=-14194.272 E(kin)=1061.557 temperature=75.086 | | Etotal =-15255.829 grad(E)=16.248 E(BOND)=890.288 E(ANGL)=555.275 | | E(DIHE)=2258.738 E(IMPR)=178.004 E(VDW )=1224.185 E(ELEC)=-20399.476 | | E(HARM)=0.000 E(CDIH)=10.486 E(NCS )=0.000 E(NOE )=26.673 | | 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 622225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14572.705 E(kin)=1072.772 temperature=75.879 | | Etotal =-15645.476 grad(E)=14.173 E(BOND)=815.470 E(ANGL)=460.058 | | E(DIHE)=2257.417 E(IMPR)=143.114 E(VDW )=1238.202 E(ELEC)=-20588.881 | | E(HARM)=0.000 E(CDIH)=6.757 E(NCS )=0.000 E(NOE )=22.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14427.609 E(kin)=1106.320 temperature=78.252 | | Etotal =-15533.928 grad(E)=14.616 E(BOND)=818.722 E(ANGL)=492.425 | | E(DIHE)=2258.711 E(IMPR)=149.878 E(VDW )=1193.679 E(ELEC)=-20480.229 | | E(HARM)=0.000 E(CDIH)=6.708 E(NCS )=0.000 E(NOE )=26.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.618 E(kin)=24.681 temperature=1.746 | | Etotal =102.795 grad(E)=0.460 E(BOND)=21.901 E(ANGL)=23.682 | | E(DIHE)=3.027 E(IMPR)=7.018 E(VDW )=23.490 E(ELEC)=52.511 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=2.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14620.071 E(kin)=1066.160 temperature=75.412 | | Etotal =-15686.231 grad(E)=14.033 E(BOND)=831.769 E(ANGL)=459.576 | | E(DIHE)=2250.881 E(IMPR)=142.067 E(VDW )=1335.657 E(ELEC)=-20735.990 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=25.073 | | 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)=-14595.798 E(kin)=1065.848 temperature=75.390 | | Etotal =-15661.646 grad(E)=14.124 E(BOND)=809.530 E(ANGL)=471.736 | | E(DIHE)=2257.156 E(IMPR)=139.861 E(VDW )=1310.164 E(ELEC)=-20680.377 | | E(HARM)=0.000 E(CDIH)=6.401 E(NCS )=0.000 E(NOE )=23.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.384 E(kin)=11.492 temperature=0.813 | | Etotal =15.962 grad(E)=0.209 E(BOND)=15.034 E(ANGL)=10.308 | | E(DIHE)=3.735 E(IMPR)=3.503 E(VDW )=29.912 E(ELEC)=41.491 | | E(HARM)=0.000 E(CDIH)=0.800 E(NCS )=0.000 E(NOE )=1.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14511.703 E(kin)=1086.084 temperature=76.821 | | Etotal =-15597.787 grad(E)=14.370 E(BOND)=814.126 E(ANGL)=482.080 | | E(DIHE)=2257.933 E(IMPR)=144.870 E(VDW )=1251.922 E(ELEC)=-20580.303 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=25.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.499 E(kin)=27.930 temperature=1.976 | | Etotal =97.410 grad(E)=0.434 E(BOND)=19.338 E(ANGL)=20.989 | | E(DIHE)=3.488 E(IMPR)=7.473 E(VDW )=64.152 E(ELEC)=110.699 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=2.312 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14618.698 E(kin)=1065.860 temperature=75.390 | | Etotal =-15684.558 grad(E)=14.149 E(BOND)=805.028 E(ANGL)=468.291 | | E(DIHE)=2256.761 E(IMPR)=136.618 E(VDW )=1266.498 E(ELEC)=-20648.587 | | E(HARM)=0.000 E(CDIH)=6.686 E(NCS )=0.000 E(NOE )=24.146 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14626.231 E(kin)=1060.303 temperature=74.997 | | Etotal =-15686.534 grad(E)=14.043 E(BOND)=803.450 E(ANGL)=467.493 | | E(DIHE)=2254.674 E(IMPR)=140.304 E(VDW )=1311.218 E(ELEC)=-20694.421 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=25.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.645 E(kin)=7.429 temperature=0.525 | | Etotal =8.306 grad(E)=0.117 E(BOND)=12.935 E(ANGL)=9.520 | | E(DIHE)=3.061 E(IMPR)=4.476 E(VDW )=20.612 E(ELEC)=27.702 | | E(HARM)=0.000 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=1.544 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14549.879 E(kin)=1077.490 temperature=76.213 | | Etotal =-15627.369 grad(E)=14.261 E(BOND)=810.567 E(ANGL)=477.218 | | E(DIHE)=2256.847 E(IMPR)=143.348 E(VDW )=1271.687 E(ELEC)=-20618.342 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=25.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.544 E(kin)=26.195 temperature=1.853 | | Etotal =89.995 grad(E)=0.392 E(BOND)=18.177 E(ANGL)=19.266 | | E(DIHE)=3.687 E(IMPR)=6.967 E(VDW )=60.552 E(ELEC)=106.392 | | E(HARM)=0.000 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=2.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14609.737 E(kin)=1055.971 temperature=74.691 | | Etotal =-15665.708 grad(E)=14.225 E(BOND)=814.374 E(ANGL)=491.414 | | E(DIHE)=2251.794 E(IMPR)=145.550 E(VDW )=1243.967 E(ELEC)=-20642.783 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=24.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14618.234 E(kin)=1059.053 temperature=74.909 | | Etotal =-15677.287 grad(E)=14.057 E(BOND)=799.538 E(ANGL)=477.059 | | E(DIHE)=2258.548 E(IMPR)=135.890 E(VDW )=1230.740 E(ELEC)=-20608.819 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=24.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.074 E(kin)=7.092 temperature=0.502 | | Etotal =7.848 grad(E)=0.121 E(BOND)=12.083 E(ANGL)=10.747 | | E(DIHE)=3.447 E(IMPR)=5.775 E(VDW )=12.427 E(ELEC)=15.268 | | E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=1.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14566.968 E(kin)=1072.881 temperature=75.887 | | Etotal =-15639.849 grad(E)=14.210 E(BOND)=807.810 E(ANGL)=477.178 | | E(DIHE)=2257.272 E(IMPR)=141.483 E(VDW )=1261.450 E(ELEC)=-20615.961 | | E(HARM)=0.000 E(CDIH)=6.064 E(NCS )=0.000 E(NOE )=24.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.044 E(kin)=24.309 temperature=1.719 | | Etotal =80.975 grad(E)=0.356 E(BOND)=17.525 E(ANGL)=17.529 | | E(DIHE)=3.702 E(IMPR)=7.428 E(VDW )=55.704 E(ELEC)=92.546 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=2.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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 4743 SELRPN: 849 atoms have been selected out of 4743 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 4743 SELRPN: 849 atoms have been selected out of 4743 SELRPN: 849 atoms have been selected out of 4743 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 95 atoms have been selected out of 4743 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/ps] : 0.00030 -0.00360 0.00023 ang. mom. [amu A/ps] : -31236.96095 -19688.49951 34207.04096 kin. ener. [Kcal/mol] : 0.00372 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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)=-14955.017 E(kin)=710.691 temperature=50.269 | | Etotal =-15665.708 grad(E)=14.225 E(BOND)=814.374 E(ANGL)=491.414 | | E(DIHE)=2251.794 E(IMPR)=145.550 E(VDW )=1243.967 E(ELEC)=-20642.783 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=24.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15335.798 E(kin)=718.516 temperature=50.822 | | Etotal =-16054.314 grad(E)=11.675 E(BOND)=720.350 E(ANGL)=387.819 | | E(DIHE)=2262.030 E(IMPR)=113.984 E(VDW )=1295.542 E(ELEC)=-20863.248 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=23.696 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15196.534 E(kin)=752.951 temperature=53.258 | | Etotal =-15949.485 grad(E)=12.163 E(BOND)=730.463 E(ANGL)=416.300 | | E(DIHE)=2256.842 E(IMPR)=120.672 E(VDW )=1233.644 E(ELEC)=-20736.044 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=23.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.486 E(kin)=25.543 temperature=1.807 | | Etotal =95.957 grad(E)=0.490 E(BOND)=21.102 E(ANGL)=24.719 | | E(DIHE)=3.803 E(IMPR)=5.653 E(VDW )=22.498 E(ELEC)=68.261 | | E(HARM)=0.000 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=1.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15392.632 E(kin)=707.670 temperature=50.055 | | Etotal =-16100.301 grad(E)=11.489 E(BOND)=744.992 E(ANGL)=387.966 | | E(DIHE)=2247.173 E(IMPR)=118.311 E(VDW )=1389.406 E(ELEC)=-21013.593 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=21.910 | | 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)=-15369.072 E(kin)=713.493 temperature=50.467 | | Etotal =-16082.565 grad(E)=11.517 E(BOND)=720.454 E(ANGL)=388.913 | | E(DIHE)=2254.404 E(IMPR)=117.730 E(VDW )=1360.321 E(ELEC)=-20952.433 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=23.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.197 E(kin)=8.193 temperature=0.580 | | Etotal =16.329 grad(E)=0.177 E(BOND)=16.850 E(ANGL)=7.561 | | E(DIHE)=3.660 E(IMPR)=3.142 E(VDW )=29.661 E(ELEC)=45.864 | | E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=1.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15282.803 E(kin)=733.222 temperature=51.862 | | Etotal =-16016.025 grad(E)=11.840 E(BOND)=725.459 E(ANGL)=402.606 | | E(DIHE)=2255.623 E(IMPR)=119.201 E(VDW )=1296.983 E(ELEC)=-20844.238 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=23.360 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.825 E(kin)=27.368 temperature=1.936 | | Etotal =95.733 grad(E)=0.490 E(BOND)=19.739 E(ANGL)=22.839 | | E(DIHE)=3.926 E(IMPR)=4.804 E(VDW )=68.591 E(ELEC)=122.832 | | E(HARM)=0.000 E(CDIH)=0.643 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 | ------------------------------------------------------------------------------- NBONDS: found 626024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15378.675 E(kin)=703.943 temperature=49.791 | | Etotal =-16082.618 grad(E)=11.392 E(BOND)=722.884 E(ANGL)=382.444 | | E(DIHE)=2250.446 E(IMPR)=120.183 E(VDW )=1291.113 E(ELEC)=-20877.198 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=22.608 | | 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)=-15394.087 E(kin)=705.064 temperature=49.871 | | Etotal =-16099.150 grad(E)=11.424 E(BOND)=715.169 E(ANGL)=385.155 | | E(DIHE)=2250.955 E(IMPR)=115.416 E(VDW )=1345.029 E(ELEC)=-20939.957 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=23.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.278 E(kin)=7.696 temperature=0.544 | | Etotal =10.962 grad(E)=0.100 E(BOND)=13.750 E(ANGL)=9.342 | | E(DIHE)=2.109 E(IMPR)=2.113 E(VDW )=25.062 E(ELEC)=37.495 | | E(HARM)=0.000 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=2.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15319.898 E(kin)=723.836 temperature=51.198 | | Etotal =-16043.734 grad(E)=11.702 E(BOND)=722.029 E(ANGL)=396.789 | | E(DIHE)=2254.067 E(IMPR)=117.939 E(VDW )=1312.998 E(ELEC)=-20876.145 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=23.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.073 E(kin)=26.368 temperature=1.865 | | Etotal =87.666 grad(E)=0.449 E(BOND)=18.610 E(ANGL)=21.084 | | E(DIHE)=4.075 E(IMPR)=4.479 E(VDW )=62.120 E(ELEC)=112.085 | | E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=1.712 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15364.336 E(kin)=710.974 temperature=50.289 | | Etotal =-16075.311 grad(E)=11.667 E(BOND)=721.786 E(ANGL)=405.652 | | E(DIHE)=2246.738 E(IMPR)=126.112 E(VDW )=1257.921 E(ELEC)=-20862.011 | | E(HARM)=0.000 E(CDIH)=6.148 E(NCS )=0.000 E(NOE )=22.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15370.438 E(kin)=705.499 temperature=49.901 | | Etotal =-16075.937 grad(E)=11.517 E(BOND)=713.199 E(ANGL)=396.585 | | E(DIHE)=2249.394 E(IMPR)=121.258 E(VDW )=1270.884 E(ELEC)=-20857.084 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=24.505 | | 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)=5.514 E(kin)=5.693 temperature=0.403 | | Etotal =7.214 grad(E)=0.085 E(BOND)=13.413 E(ANGL)=9.141 | | E(DIHE)=2.964 E(IMPR)=2.508 E(VDW )=10.596 E(ELEC)=14.238 | | E(HARM)=0.000 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=1.256 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15332.533 E(kin)=719.251 temperature=50.874 | | Etotal =-16051.784 grad(E)=11.655 E(BOND)=719.821 E(ANGL)=396.738 | | E(DIHE)=2252.899 E(IMPR)=118.769 E(VDW )=1302.469 E(ELEC)=-20871.379 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=23.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.688 E(kin)=24.344 temperature=1.722 | | Etotal =77.276 grad(E)=0.400 E(BOND)=17.870 E(ANGL)=18.822 | | E(DIHE)=4.329 E(IMPR)=4.322 E(VDW )=57.050 E(ELEC)=97.679 | | E(HARM)=0.000 E(CDIH)=0.776 E(NCS )=0.000 E(NOE )=1.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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 4743 SELRPN: 849 atoms have been selected out of 4743 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 4743 SELRPN: 849 atoms have been selected out of 4743 SELRPN: 849 atoms have been selected out of 4743 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 SELRPN: 4743 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 SELRPN: 5 atoms have been selected out of 4743 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 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 SELRPN: 7 atoms have been selected out of 4743 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 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 SELRPN: 6 atoms have been selected out of 4743 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 95 atoms have been selected out of 4743 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 SELRPN: 102 atoms have been selected out of 4743 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4743 atoms have been selected out of 4743 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= 14229 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/ps] : 0.00487 -0.00461 0.00217 ang. mom. [amu A/ps] : 8519.41239 -46896.75465 -1252.93248 kin. ener. [Kcal/mol] : 0.01407 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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)=-15715.854 E(kin)=359.456 temperature=25.425 | | Etotal =-16075.311 grad(E)=11.667 E(BOND)=721.786 E(ANGL)=405.652 | | E(DIHE)=2246.738 E(IMPR)=126.112 E(VDW )=1257.921 E(ELEC)=-20862.011 | | E(HARM)=0.000 E(CDIH)=6.148 E(NCS )=0.000 E(NOE )=22.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16086.105 E(kin)=366.466 temperature=25.921 | | Etotal =-16452.570 grad(E)=8.045 E(BOND)=638.227 E(ANGL)=312.763 | | E(DIHE)=2241.937 E(IMPR)=98.834 E(VDW )=1312.704 E(ELEC)=-21084.430 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=22.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15957.992 E(kin)=398.147 temperature=28.162 | | Etotal =-16356.138 grad(E)=8.847 E(BOND)=641.103 E(ANGL)=331.660 | | E(DIHE)=2243.602 E(IMPR)=105.477 E(VDW )=1262.539 E(ELEC)=-20969.066 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=23.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.754 E(kin)=27.591 temperature=1.952 | | Etotal =90.188 grad(E)=0.691 E(BOND)=17.885 E(ANGL)=20.766 | | E(DIHE)=1.763 E(IMPR)=3.468 E(VDW )=22.596 E(ELEC)=75.009 | | E(HARM)=0.000 E(CDIH)=0.493 E(NCS )=0.000 E(NOE )=0.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16131.370 E(kin)=354.850 temperature=25.099 | | Etotal =-16486.220 grad(E)=7.805 E(BOND)=647.591 E(ANGL)=298.282 | | E(DIHE)=2248.641 E(IMPR)=97.240 E(VDW )=1419.804 E(ELEC)=-21223.431 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=22.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16114.078 E(kin)=358.685 temperature=25.370 | | Etotal =-16472.763 grad(E)=8.026 E(BOND)=627.416 E(ANGL)=308.319 | | E(DIHE)=2247.038 E(IMPR)=96.823 E(VDW )=1379.810 E(ELEC)=-21159.926 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=22.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.775 E(kin)=7.555 temperature=0.534 | | Etotal =12.782 grad(E)=0.242 E(BOND)=12.232 E(ANGL)=6.353 | | E(DIHE)=2.167 E(IMPR)=1.603 E(VDW )=29.157 E(ELEC)=42.232 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=0.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16036.035 E(kin)=378.416 temperature=26.766 | | Etotal =-16414.451 grad(E)=8.437 E(BOND)=634.260 E(ANGL)=319.989 | | E(DIHE)=2245.320 E(IMPR)=101.150 E(VDW )=1321.174 E(ELEC)=-21064.496 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=23.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.933 E(kin)=28.257 temperature=1.999 | | Etotal =86.884 grad(E)=0.660 E(BOND)=16.781 E(ANGL)=19.287 | | E(DIHE)=2.618 E(IMPR)=5.101 E(VDW )=64.175 E(ELEC)=113.189 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=0.802 | | 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 628613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16124.218 E(kin)=360.482 temperature=25.498 | | Etotal =-16484.701 grad(E)=7.872 E(BOND)=629.581 E(ANGL)=303.190 | | E(DIHE)=2249.612 E(IMPR)=96.399 E(VDW )=1360.635 E(ELEC)=-21151.748 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.125 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16131.705 E(kin)=352.792 temperature=24.954 | | Etotal =-16484.497 grad(E)=7.926 E(BOND)=628.928 E(ANGL)=308.027 | | E(DIHE)=2249.625 E(IMPR)=97.729 E(VDW )=1400.184 E(ELEC)=-21195.981 | | E(HARM)=0.000 E(CDIH)=4.840 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.066 E(kin)=6.091 temperature=0.431 | | Etotal =7.535 grad(E)=0.188 E(BOND)=10.432 E(ANGL)=4.649 | | E(DIHE)=2.116 E(IMPR)=1.924 E(VDW )=23.086 E(ELEC)=28.793 | | E(HARM)=0.000 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=1.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16067.925 E(kin)=369.874 temperature=26.162 | | Etotal =-16437.799 grad(E)=8.266 E(BOND)=632.482 E(ANGL)=316.002 | | E(DIHE)=2246.755 E(IMPR)=100.010 E(VDW )=1347.511 E(ELEC)=-21108.324 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=22.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=101.942 E(kin)=26.279 temperature=1.859 | | Etotal =78.370 grad(E)=0.600 E(BOND)=15.176 E(ANGL)=16.941 | | E(DIHE)=3.190 E(IMPR)=4.602 E(VDW )=65.655 E(ELEC)=112.514 | | E(HARM)=0.000 E(CDIH)=0.538 E(NCS )=0.000 E(NOE )=1.267 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16109.314 E(kin)=347.002 temperature=24.544 | | Etotal =-16456.316 grad(E)=8.303 E(BOND)=638.143 E(ANGL)=324.255 | | E(DIHE)=2246.703 E(IMPR)=100.257 E(VDW )=1325.762 E(ELEC)=-21117.544 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=20.798 | | 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)=-16121.097 E(kin)=351.543 temperature=24.865 | | Etotal =-16472.640 grad(E)=7.979 E(BOND)=625.931 E(ANGL)=312.760 | | E(DIHE)=2247.422 E(IMPR)=98.476 E(VDW )=1334.942 E(ELEC)=-21119.113 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=22.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.339 E(kin)=4.080 temperature=0.289 | | Etotal =8.270 grad(E)=0.108 E(BOND)=11.533 E(ANGL)=6.801 | | E(DIHE)=1.834 E(IMPR)=1.840 E(VDW )=9.640 E(ELEC)=13.382 | | E(HARM)=0.000 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=0.571 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16081.218 E(kin)=365.292 temperature=25.838 | | Etotal =-16446.510 grad(E)=8.194 E(BOND)=630.844 E(ANGL)=315.192 | | E(DIHE)=2246.922 E(IMPR)=99.626 E(VDW )=1344.369 E(ELEC)=-21111.021 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=22.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=91.292 E(kin)=24.189 temperature=1.711 | | Etotal =69.650 grad(E)=0.537 E(BOND)=14.630 E(ANGL)=15.126 | | E(DIHE)=2.925 E(IMPR)=4.144 E(VDW )=57.322 E(ELEC)=97.781 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=1.170 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.70253 4.25740 -1.05302 velocity [A/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= 14229 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16456.316 grad(E)=8.303 E(BOND)=638.143 E(ANGL)=324.255 | | E(DIHE)=2246.703 E(IMPR)=100.257 E(VDW )=1325.762 E(ELEC)=-21117.544 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=20.798 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16464.452 grad(E)=7.972 E(BOND)=634.383 E(ANGL)=320.950 | | E(DIHE)=2246.637 E(IMPR)=99.180 E(VDW )=1325.654 E(ELEC)=-21117.317 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=20.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16522.660 grad(E)=5.449 E(BOND)=605.549 E(ANGL)=296.977 | | E(DIHE)=2246.095 E(IMPR)=93.531 E(VDW )=1324.763 E(ELEC)=-21115.279 | | E(HARM)=0.000 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=20.810 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16559.621 grad(E)=5.580 E(BOND)=577.662 E(ANGL)=280.130 | | E(DIHE)=2245.421 E(IMPR)=100.142 E(VDW )=1323.631 E(ELEC)=-21111.912 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=20.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16571.548 grad(E)=7.789 E(BOND)=559.578 E(ANGL)=276.422 | | E(DIHE)=2244.551 E(IMPR)=111.007 E(VDW )=1321.576 E(ELEC)=-21109.647 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=20.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16586.379 grad(E)=3.777 E(BOND)=564.230 E(ANGL)=276.288 | | E(DIHE)=2244.886 E(IMPR)=91.358 E(VDW )=1322.388 E(ELEC)=-21110.616 | | E(HARM)=0.000 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=20.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16606.102 grad(E)=2.598 E(BOND)=554.982 E(ANGL)=270.786 | | E(DIHE)=2244.658 E(IMPR)=88.370 E(VDW )=1321.223 E(ELEC)=-21111.090 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=20.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-16617.777 grad(E)=3.083 E(BOND)=549.365 E(ANGL)=266.077 | | E(DIHE)=2244.402 E(IMPR)=89.743 E(VDW )=1319.595 E(ELEC)=-21111.832 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=21.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16616.392 grad(E)=6.202 E(BOND)=546.769 E(ANGL)=263.819 | | E(DIHE)=2243.867 E(IMPR)=101.684 E(VDW )=1316.924 E(ELEC)=-21114.287 | | E(HARM)=0.000 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=21.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-16627.895 grad(E)=2.549 E(BOND)=546.602 E(ANGL)=264.017 | | E(DIHE)=2244.101 E(IMPR)=87.319 E(VDW )=1318.246 E(ELEC)=-21113.017 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=21.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16637.741 grad(E)=1.963 E(BOND)=542.865 E(ANGL)=262.165 | | E(DIHE)=2244.073 E(IMPR)=85.707 E(VDW )=1317.065 E(ELEC)=-21114.477 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=21.079 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16639.882 grad(E)=2.845 E(BOND)=541.391 E(ANGL)=261.533 | | E(DIHE)=2244.086 E(IMPR)=87.485 E(VDW )=1316.255 E(ELEC)=-21115.545 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=21.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16651.729 grad(E)=2.795 E(BOND)=537.797 E(ANGL)=259.621 | | E(DIHE)=2244.240 E(IMPR)=86.129 E(VDW )=1314.176 E(ELEC)=-21118.793 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=21.173 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16651.730 grad(E)=2.763 E(BOND)=537.809 E(ANGL)=259.625 | | E(DIHE)=2244.237 E(IMPR)=86.058 E(VDW )=1314.197 E(ELEC)=-21118.756 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=21.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16663.183 grad(E)=2.161 E(BOND)=535.785 E(ANGL)=257.439 | | E(DIHE)=2244.152 E(IMPR)=84.686 E(VDW )=1312.494 E(ELEC)=-21122.941 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=21.237 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16663.190 grad(E)=2.214 E(BOND)=535.797 E(ANGL)=257.426 | | E(DIHE)=2244.152 E(IMPR)=84.817 E(VDW )=1312.457 E(ELEC)=-21123.045 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=21.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16673.790 grad(E)=1.682 E(BOND)=535.398 E(ANGL)=254.775 | | E(DIHE)=2244.102 E(IMPR)=83.799 E(VDW )=1311.286 E(ELEC)=-21128.261 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=21.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16676.340 grad(E)=2.450 E(BOND)=536.920 E(ANGL)=253.745 | | E(DIHE)=2244.117 E(IMPR)=85.604 E(VDW )=1310.535 E(ELEC)=-21132.341 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=21.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16687.832 grad(E)=3.297 E(BOND)=539.312 E(ANGL)=251.249 | | E(DIHE)=2244.310 E(IMPR)=87.653 E(VDW )=1309.133 E(ELEC)=-21144.618 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=21.433 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16688.018 grad(E)=2.914 E(BOND)=538.762 E(ANGL)=251.285 | | E(DIHE)=2244.282 E(IMPR)=86.542 E(VDW )=1309.246 E(ELEC)=-21143.247 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=21.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-16696.917 grad(E)=2.903 E(BOND)=541.990 E(ANGL)=250.913 | | E(DIHE)=2244.560 E(IMPR)=86.778 E(VDW )=1308.361 E(ELEC)=-21154.873 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=21.566 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16697.450 grad(E)=2.278 E(BOND)=540.922 E(ANGL)=250.713 | | E(DIHE)=2244.492 E(IMPR)=85.300 E(VDW )=1308.470 E(ELEC)=-21152.647 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=21.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16705.735 grad(E)=1.508 E(BOND)=541.270 E(ANGL)=249.731 | | E(DIHE)=2244.478 E(IMPR)=83.331 E(VDW )=1308.047 E(ELEC)=-21158.068 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=21.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16707.689 grad(E)=2.009 E(BOND)=543.014 E(ANGL)=249.616 | | E(DIHE)=2244.481 E(IMPR)=83.925 E(VDW )=1307.871 E(ELEC)=-21162.258 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=21.664 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-16709.784 grad(E)=3.472 E(BOND)=544.897 E(ANGL)=248.847 | | E(DIHE)=2244.304 E(IMPR)=86.787 E(VDW )=1307.692 E(ELEC)=-21168.174 | | E(HARM)=0.000 E(CDIH)=4.146 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-16712.273 grad(E)=1.809 E(BOND)=543.549 E(ANGL)=248.853 | | E(DIHE)=2244.361 E(IMPR)=83.155 E(VDW )=1307.711 E(ELEC)=-21165.669 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=21.693 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16717.378 grad(E)=1.284 E(BOND)=542.959 E(ANGL)=247.773 | | E(DIHE)=2244.262 E(IMPR)=82.135 E(VDW )=1307.595 E(ELEC)=-21167.833 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=21.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-16718.209 grad(E)=1.745 E(BOND)=543.187 E(ANGL)=247.460 | | E(DIHE)=2244.219 E(IMPR)=82.746 E(VDW )=1307.580 E(ELEC)=-21169.123 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=21.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-16724.877 grad(E)=1.631 E(BOND)=541.527 E(ANGL)=246.432 | | E(DIHE)=2244.070 E(IMPR)=82.339 E(VDW )=1307.695 E(ELEC)=-21172.630 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=21.637 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-16725.177 grad(E)=2.007 E(BOND)=541.421 E(ANGL)=246.396 | | E(DIHE)=2244.044 E(IMPR)=83.042 E(VDW )=1307.771 E(ELEC)=-21173.543 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=21.628 | | 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= 0.0002 ----------------------- | Etotal =-16731.418 grad(E)=1.915 E(BOND)=539.354 E(ANGL)=246.825 | | E(DIHE)=2243.671 E(IMPR)=83.121 E(VDW )=1308.136 E(ELEC)=-21178.233 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=21.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16731.487 grad(E)=1.723 E(BOND)=539.400 E(ANGL)=246.692 | | E(DIHE)=2243.704 E(IMPR)=82.724 E(VDW )=1308.082 E(ELEC)=-21177.791 | | E(HARM)=0.000 E(CDIH)=4.116 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16736.414 grad(E)=1.410 E(BOND)=537.347 E(ANGL)=247.041 | | E(DIHE)=2243.097 E(IMPR)=82.629 E(VDW )=1308.494 E(ELEC)=-21180.691 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=21.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16736.432 grad(E)=1.496 E(BOND)=537.298 E(ANGL)=247.105 | | E(DIHE)=2243.061 E(IMPR)=82.783 E(VDW )=1308.528 E(ELEC)=-21180.875 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=21.547 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16739.070 grad(E)=2.091 E(BOND)=535.778 E(ANGL)=247.027 | | E(DIHE)=2242.813 E(IMPR)=83.578 E(VDW )=1308.828 E(ELEC)=-21182.734 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=21.500 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-16739.318 grad(E)=1.581 E(BOND)=535.987 E(ANGL)=246.952 | | E(DIHE)=2242.866 E(IMPR)=82.802 E(VDW )=1308.747 E(ELEC)=-21182.314 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=21.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16743.034 grad(E)=1.123 E(BOND)=535.006 E(ANGL)=246.522 | | E(DIHE)=2242.886 E(IMPR)=82.027 E(VDW )=1308.996 E(ELEC)=-21184.128 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=21.459 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-16743.369 grad(E)=1.440 E(BOND)=534.869 E(ANGL)=246.512 | | E(DIHE)=2242.910 E(IMPR)=82.401 E(VDW )=1309.123 E(ELEC)=-21184.856 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=21.441 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16748.395 grad(E)=1.034 E(BOND)=534.736 E(ANGL)=246.178 | | E(DIHE)=2242.827 E(IMPR)=81.687 E(VDW )=1309.380 E(ELEC)=-21188.952 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=21.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-16750.018 grad(E)=1.483 E(BOND)=535.735 E(ANGL)=246.708 | | E(DIHE)=2242.775 E(IMPR)=82.072 E(VDW )=1309.766 E(ELEC)=-21192.928 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=21.348 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-16750.532 grad(E)=3.542 E(BOND)=538.904 E(ANGL)=247.836 | | E(DIHE)=2242.440 E(IMPR)=87.247 E(VDW )=1310.906 E(ELEC)=-21203.643 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=21.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0002 ----------------------- | Etotal =-16753.477 grad(E)=1.699 E(BOND)=536.901 E(ANGL)=246.981 | | E(DIHE)=2242.584 E(IMPR)=82.489 E(VDW )=1310.287 E(ELEC)=-21198.516 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=21.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16757.879 grad(E)=1.124 E(BOND)=538.406 E(ANGL)=246.847 | | E(DIHE)=2242.446 E(IMPR)=81.725 E(VDW )=1311.160 E(ELEC)=-21204.198 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=21.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-16758.232 grad(E)=1.406 E(BOND)=539.368 E(ANGL)=247.022 | | E(DIHE)=2242.403 E(IMPR)=82.038 E(VDW )=1311.531 E(ELEC)=-21206.318 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=21.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16761.548 grad(E)=1.560 E(BOND)=539.793 E(ANGL)=245.675 | | E(DIHE)=2242.647 E(IMPR)=81.896 E(VDW )=1312.815 E(ELEC)=-21210.192 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=21.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-16761.549 grad(E)=1.587 E(BOND)=539.811 E(ANGL)=245.658 | | E(DIHE)=2242.652 E(IMPR)=81.931 E(VDW )=1312.838 E(ELEC)=-21210.260 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=21.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-16765.052 grad(E)=1.195 E(BOND)=540.320 E(ANGL)=244.271 | | E(DIHE)=2242.696 E(IMPR)=81.128 E(VDW )=1314.340 E(ELEC)=-21213.805 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=21.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-16765.063 grad(E)=1.263 E(BOND)=540.405 E(ANGL)=244.218 | | E(DIHE)=2242.699 E(IMPR)=81.183 E(VDW )=1314.435 E(ELEC)=-21214.013 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=21.544 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16767.543 grad(E)=1.203 E(BOND)=540.904 E(ANGL)=243.775 | | E(DIHE)=2242.531 E(IMPR)=81.050 E(VDW )=1315.440 E(ELEC)=-21217.253 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=21.571 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-16767.578 grad(E)=1.353 E(BOND)=541.030 E(ANGL)=243.750 | | E(DIHE)=2242.513 E(IMPR)=81.223 E(VDW )=1315.580 E(ELEC)=-21217.685 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=21.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-16770.086 grad(E)=1.193 E(BOND)=541.839 E(ANGL)=243.788 | | E(DIHE)=2242.544 E(IMPR)=80.846 E(VDW )=1316.822 E(ELEC)=-21221.880 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=21.595 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-16770.086 grad(E)=1.190 E(BOND)=541.835 E(ANGL)=243.786 | | E(DIHE)=2242.544 E(IMPR)=80.843 E(VDW )=1316.818 E(ELEC)=-21221.869 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=21.595 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16772.869 grad(E)=0.859 E(BOND)=541.548 E(ANGL)=243.398 | | E(DIHE)=2242.583 E(IMPR)=80.297 E(VDW )=1318.044 E(ELEC)=-21224.697 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=21.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-16773.520 grad(E)=1.215 E(BOND)=541.725 E(ANGL)=243.378 | | E(DIHE)=2242.656 E(IMPR)=80.585 E(VDW )=1319.037 E(ELEC)=-21226.872 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=21.632 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-16776.718 grad(E)=1.312 E(BOND)=540.050 E(ANGL)=242.718 | | E(DIHE)=2242.844 E(IMPR)=80.002 E(VDW )=1321.658 E(ELEC)=-21230.132 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=21.702 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-16776.734 grad(E)=1.226 E(BOND)=540.088 E(ANGL)=242.720 | | E(DIHE)=2242.828 E(IMPR)=79.942 E(VDW )=1321.483 E(ELEC)=-21229.923 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=21.697 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-16777.740 grad(E)=1.999 E(BOND)=538.353 E(ANGL)=241.853 | | E(DIHE)=2242.856 E(IMPR)=81.083 E(VDW )=1324.016 E(ELEC)=-21232.137 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=21.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-16778.638 grad(E)=1.070 E(BOND)=538.809 E(ANGL)=242.025 | | E(DIHE)=2242.836 E(IMPR)=79.784 E(VDW )=1322.960 E(ELEC)=-21231.239 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=21.753 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16780.559 grad(E)=0.748 E(BOND)=538.170 E(ANGL)=241.592 | | E(DIHE)=2242.906 E(IMPR)=79.433 E(VDW )=1324.118 E(ELEC)=-21233.008 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=21.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-16780.814 grad(E)=0.986 E(BOND)=538.063 E(ANGL)=241.512 | | E(DIHE)=2242.951 E(IMPR)=79.588 E(VDW )=1324.737 E(ELEC)=-21233.927 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=21.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-16782.070 grad(E)=1.505 E(BOND)=538.326 E(ANGL)=241.449 | | E(DIHE)=2242.967 E(IMPR)=79.976 E(VDW )=1326.285 E(ELEC)=-21237.448 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=21.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-16782.216 grad(E)=1.113 E(BOND)=538.191 E(ANGL)=241.409 | | E(DIHE)=2242.961 E(IMPR)=79.566 E(VDW )=1325.900 E(ELEC)=-21236.589 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=21.862 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16784.021 grad(E)=0.777 E(BOND)=538.541 E(ANGL)=241.203 | | E(DIHE)=2242.825 E(IMPR)=79.366 E(VDW )=1327.111 E(ELEC)=-21239.485 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=21.903 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-16784.185 grad(E)=0.995 E(BOND)=538.821 E(ANGL)=241.223 | | E(DIHE)=2242.776 E(IMPR)=79.581 E(VDW )=1327.615 E(ELEC)=-21240.656 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=21.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16786.109 grad(E)=0.882 E(BOND)=539.002 E(ANGL)=240.877 | | E(DIHE)=2242.545 E(IMPR)=79.724 E(VDW )=1328.940 E(ELEC)=-21243.614 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=21.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-16786.212 grad(E)=1.102 E(BOND)=539.147 E(ANGL)=240.853 | | E(DIHE)=2242.484 E(IMPR)=80.031 E(VDW )=1329.339 E(ELEC)=-21244.475 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=21.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-16788.084 grad(E)=1.038 E(BOND)=539.653 E(ANGL)=240.577 | | E(DIHE)=2242.172 E(IMPR)=80.128 E(VDW )=1331.166 E(ELEC)=-21248.090 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=21.996 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-16788.095 grad(E)=0.961 E(BOND)=539.582 E(ANGL)=240.574 | | E(DIHE)=2242.193 E(IMPR)=80.042 E(VDW )=1331.032 E(ELEC)=-21247.833 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=21.994 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16789.752 grad(E)=0.862 E(BOND)=539.928 E(ANGL)=240.356 | | E(DIHE)=2242.024 E(IMPR)=79.807 E(VDW )=1332.313 E(ELEC)=-21250.437 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=21.974 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-16789.788 grad(E)=0.997 E(BOND)=540.047 E(ANGL)=240.356 | | E(DIHE)=2241.998 E(IMPR)=79.908 E(VDW )=1332.539 E(ELEC)=-21250.884 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=21.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16791.138 grad(E)=1.187 E(BOND)=540.917 E(ANGL)=240.466 | | E(DIHE)=2241.835 E(IMPR)=79.816 E(VDW )=1334.192 E(ELEC)=-21254.556 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=21.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-16791.196 grad(E)=0.973 E(BOND)=540.714 E(ANGL)=240.415 | | E(DIHE)=2241.860 E(IMPR)=79.646 E(VDW )=1333.907 E(ELEC)=-21253.938 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=21.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16792.814 grad(E)=0.734 E(BOND)=541.317 E(ANGL)=240.468 | | E(DIHE)=2241.730 E(IMPR)=79.440 E(VDW )=1335.315 E(ELEC)=-21257.197 | | E(HARM)=0.000 E(CDIH)=4.314 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-16792.889 grad(E)=0.892 E(BOND)=541.562 E(ANGL)=240.539 | | E(DIHE)=2241.700 E(IMPR)=79.584 E(VDW )=1335.700 E(ELEC)=-21258.063 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=21.769 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-16794.281 grad(E)=1.053 E(BOND)=541.584 E(ANGL)=240.320 | | E(DIHE)=2241.813 E(IMPR)=79.646 E(VDW )=1337.385 E(ELEC)=-21260.929 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=21.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-16794.282 grad(E)=1.027 E(BOND)=541.576 E(ANGL)=240.320 | | E(DIHE)=2241.810 E(IMPR)=79.624 E(VDW )=1337.343 E(ELEC)=-21260.860 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=21.612 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16795.466 grad(E)=0.966 E(BOND)=541.294 E(ANGL)=240.098 | | E(DIHE)=2241.982 E(IMPR)=79.502 E(VDW )=1339.096 E(ELEC)=-21263.143 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=21.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-16795.493 grad(E)=0.829 E(BOND)=541.298 E(ANGL)=240.105 | | E(DIHE)=2241.958 E(IMPR)=79.397 E(VDW )=1338.863 E(ELEC)=-21262.846 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=21.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16796.734 grad(E)=0.589 E(BOND)=540.729 E(ANGL)=239.816 | | E(DIHE)=2241.939 E(IMPR)=79.233 E(VDW )=1339.877 E(ELEC)=-21263.957 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=21.360 | | 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= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =-16797.348 grad(E)=0.811 E(BOND)=540.314 E(ANGL)=239.651 | | E(DIHE)=2241.923 E(IMPR)=79.423 E(VDW )=1341.288 E(ELEC)=-21265.458 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=21.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0004 ----------------------- | Etotal =-16798.438 grad(E)=1.248 E(BOND)=540.248 E(ANGL)=239.439 | | E(DIHE)=2242.015 E(IMPR)=79.657 E(VDW )=1344.002 E(ELEC)=-21269.123 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=21.015 | | 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= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-16798.628 grad(E)=0.873 E(BOND)=540.163 E(ANGL)=239.421 | | E(DIHE)=2241.985 E(IMPR)=79.302 E(VDW )=1343.236 E(ELEC)=-21268.106 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=21.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16799.838 grad(E)=0.794 E(BOND)=540.395 E(ANGL)=239.186 | | E(DIHE)=2242.015 E(IMPR)=79.288 E(VDW )=1345.213 E(ELEC)=-21271.212 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=20.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-16799.842 grad(E)=0.751 E(BOND)=540.368 E(ANGL)=239.187 | | E(DIHE)=2242.013 E(IMPR)=79.253 E(VDW )=1345.109 E(ELEC)=-21271.052 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=20.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16800.933 grad(E)=0.712 E(BOND)=540.383 E(ANGL)=238.969 | | E(DIHE)=2242.086 E(IMPR)=79.130 E(VDW )=1346.480 E(ELEC)=-21273.215 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=20.868 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-16800.991 grad(E)=0.893 E(BOND)=540.450 E(ANGL)=238.942 | | E(DIHE)=2242.110 E(IMPR)=79.243 E(VDW )=1346.887 E(ELEC)=-21273.847 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=20.846 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16801.942 grad(E)=0.986 E(BOND)=540.566 E(ANGL)=238.635 | | E(DIHE)=2242.266 E(IMPR)=79.313 E(VDW )=1348.590 E(ELEC)=-21276.473 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=20.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-16801.971 grad(E)=0.830 E(BOND)=540.519 E(ANGL)=238.660 | | E(DIHE)=2242.242 E(IMPR)=79.189 E(VDW )=1348.335 E(ELEC)=-21276.085 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=20.794 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16803.126 grad(E)=0.590 E(BOND)=540.550 E(ANGL)=238.358 | | E(DIHE)=2242.336 E(IMPR)=79.104 E(VDW )=1349.635 E(ELEC)=-21278.219 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=20.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-16803.307 grad(E)=0.798 E(BOND)=540.682 E(ANGL)=238.262 | | E(DIHE)=2242.397 E(IMPR)=79.322 E(VDW )=1350.406 E(ELEC)=-21279.460 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=20.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-16804.565 grad(E)=0.838 E(BOND)=541.385 E(ANGL)=238.287 | | E(DIHE)=2242.446 E(IMPR)=79.306 E(VDW )=1352.477 E(ELEC)=-21283.572 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=20.816 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-16804.565 grad(E)=0.855 E(BOND)=541.405 E(ANGL)=238.292 | | E(DIHE)=2242.447 E(IMPR)=79.319 E(VDW )=1352.519 E(ELEC)=-21283.654 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=20.816 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16805.277 grad(E)=1.123 E(BOND)=542.544 E(ANGL)=238.311 | | E(DIHE)=2242.413 E(IMPR)=79.884 E(VDW )=1354.741 E(ELEC)=-21288.381 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=20.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-16805.442 grad(E)=0.739 E(BOND)=542.137 E(ANGL)=238.266 | | E(DIHE)=2242.420 E(IMPR)=79.446 E(VDW )=1354.061 E(ELEC)=-21286.951 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=20.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16806.406 grad(E)=0.509 E(BOND)=542.522 E(ANGL)=238.190 | | E(DIHE)=2242.370 E(IMPR)=79.471 E(VDW )=1355.297 E(ELEC)=-21289.498 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=20.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-16806.692 grad(E)=0.699 E(BOND)=543.073 E(ANGL)=238.239 | | E(DIHE)=2242.330 E(IMPR)=79.736 E(VDW )=1356.448 E(ELEC)=-21291.830 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=20.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-16807.580 grad(E)=1.037 E(BOND)=543.003 E(ANGL)=237.710 | | E(DIHE)=2242.448 E(IMPR)=80.141 E(VDW )=1358.782 E(ELEC)=-21294.997 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=21.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-16807.619 grad(E)=0.853 E(BOND)=542.977 E(ANGL)=237.773 | | E(DIHE)=2242.426 E(IMPR)=79.956 E(VDW )=1358.382 E(ELEC)=-21294.461 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=20.991 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16808.611 grad(E)=0.678 E(BOND)=542.587 E(ANGL)=237.251 | | E(DIHE)=2242.425 E(IMPR)=79.963 E(VDW )=1360.366 E(ELEC)=-21296.578 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=21.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-16808.616 grad(E)=0.727 E(BOND)=542.573 E(ANGL)=237.222 | | E(DIHE)=2242.425 E(IMPR)=80.003 E(VDW )=1360.517 E(ELEC)=-21296.737 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=21.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-16809.524 grad(E)=0.634 E(BOND)=542.320 E(ANGL)=237.037 | | E(DIHE)=2242.354 E(IMPR)=79.917 E(VDW )=1362.114 E(ELEC)=-21298.756 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=21.204 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-16809.594 grad(E)=0.822 E(BOND)=542.287 E(ANGL)=237.007 | | E(DIHE)=2242.330 E(IMPR)=80.036 E(VDW )=1362.699 E(ELEC)=-21299.487 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=21.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16810.373 grad(E)=0.835 E(BOND)=542.450 E(ANGL)=237.101 | | E(DIHE)=2242.399 E(IMPR)=79.888 E(VDW )=1364.928 E(ELEC)=-21302.836 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=21.376 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-16810.407 grad(E)=0.681 E(BOND)=542.392 E(ANGL)=237.062 | | E(DIHE)=2242.387 E(IMPR)=79.809 E(VDW )=1364.549 E(ELEC)=-21302.273 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=21.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16811.219 grad(E)=0.471 E(BOND)=542.429 E(ANGL)=236.959 | | E(DIHE)=2242.498 E(IMPR)=79.651 E(VDW )=1365.813 E(ELEC)=-21304.249 | | E(HARM)=0.000 E(CDIH)=4.257 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-16811.413 grad(E)=0.649 E(BOND)=542.584 E(ANGL)=236.958 | | E(DIHE)=2242.590 E(IMPR)=79.743 E(VDW )=1366.815 E(ELEC)=-21305.797 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=21.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-16812.237 grad(E)=0.792 E(BOND)=542.420 E(ANGL)=236.624 | | E(DIHE)=2242.713 E(IMPR)=79.889 E(VDW )=1368.792 E(ELEC)=-21308.440 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=21.567 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-16812.244 grad(E)=0.727 E(BOND)=542.417 E(ANGL)=236.640 | | E(DIHE)=2242.702 E(IMPR)=79.834 E(VDW )=1368.631 E(ELEC)=-21308.228 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=21.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16813.093 grad(E)=0.640 E(BOND)=542.097 E(ANGL)=236.254 | | E(DIHE)=2242.667 E(IMPR)=79.911 E(VDW )=1370.417 E(ELEC)=-21310.324 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=21.617 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-16813.093 grad(E)=0.654 E(BOND)=542.093 E(ANGL)=236.248 | | E(DIHE)=2242.666 E(IMPR)=79.924 E(VDW )=1370.458 E(ELEC)=-21310.372 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=21.618 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-16813.979 grad(E)=0.542 E(BOND)=542.131 E(ANGL)=236.084 | | E(DIHE)=2242.622 E(IMPR)=79.771 E(VDW )=1372.003 E(ELEC)=-21312.557 | | E(HARM)=0.000 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=21.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-16814.065 grad(E)=0.720 E(BOND)=542.234 E(ANGL)=236.069 | | E(DIHE)=2242.605 E(IMPR)=79.839 E(VDW )=1372.668 E(ELEC)=-21313.485 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=21.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-16814.459 grad(E)=1.217 E(BOND)=543.038 E(ANGL)=236.138 | | E(DIHE)=2242.619 E(IMPR)=80.242 E(VDW )=1374.924 E(ELEC)=-21317.370 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=21.632 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-16814.675 grad(E)=0.714 E(BOND)=542.690 E(ANGL)=236.078 | | E(DIHE)=2242.613 E(IMPR)=79.822 E(VDW )=1374.077 E(ELEC)=-21315.922 | | E(HARM)=0.000 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=21.634 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16815.524 grad(E)=0.469 E(BOND)=543.264 E(ANGL)=236.087 | | E(DIHE)=2242.610 E(IMPR)=79.704 E(VDW )=1375.494 E(ELEC)=-21318.565 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=21.618 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-16815.700 grad(E)=0.620 E(BOND)=543.806 E(ANGL)=236.188 | | E(DIHE)=2242.612 E(IMPR)=79.787 E(VDW )=1376.509 E(ELEC)=-21320.432 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=21.607 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-16816.486 grad(E)=0.772 E(BOND)=544.022 E(ANGL)=236.129 | | E(DIHE)=2242.458 E(IMPR)=79.885 E(VDW )=1378.185 E(ELEC)=-21323.079 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=21.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-16816.486 grad(E)=0.788 E(BOND)=544.029 E(ANGL)=236.131 | | E(DIHE)=2242.455 E(IMPR)=79.896 E(VDW )=1378.218 E(ELEC)=-21323.131 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=21.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-16817.241 grad(E)=0.622 E(BOND)=544.164 E(ANGL)=236.179 | | E(DIHE)=2242.295 E(IMPR)=79.772 E(VDW )=1379.942 E(ELEC)=-21325.602 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=21.566 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-16817.242 grad(E)=0.597 E(BOND)=544.152 E(ANGL)=236.172 | | E(DIHE)=2242.301 E(IMPR)=79.759 E(VDW )=1379.875 E(ELEC)=-21325.507 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=21.567 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-16817.901 grad(E)=0.426 E(BOND)=544.123 E(ANGL)=236.202 | | E(DIHE)=2242.276 E(IMPR)=79.737 E(VDW )=1380.845 E(ELEC)=-21326.989 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=21.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0002 ----------------------- | Etotal =-16818.137 grad(E)=0.607 E(BOND)=544.242 E(ANGL)=236.321 | | E(DIHE)=2242.254 E(IMPR)=79.903 E(VDW )=1381.882 E(ELEC)=-21328.552 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=21.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-16818.865 grad(E)=0.854 E(BOND)=544.520 E(ANGL)=236.755 | | E(DIHE)=2242.161 E(IMPR)=80.165 E(VDW )=1383.850 E(ELEC)=-21332.014 | | E(HARM)=0.000 E(CDIH)=4.232 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-16818.891 grad(E)=0.714 E(BOND)=544.446 E(ANGL)=236.666 | | E(DIHE)=2242.174 E(IMPR)=80.039 E(VDW )=1383.537 E(ELEC)=-21331.471 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=21.476 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16819.617 grad(E)=0.720 E(BOND)=544.472 E(ANGL)=236.983 | | E(DIHE)=2241.966 E(IMPR)=80.206 E(VDW )=1385.138 E(ELEC)=-21334.085 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=21.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-16819.618 grad(E)=0.694 E(BOND)=544.466 E(ANGL)=236.968 | | E(DIHE)=2241.973 E(IMPR)=80.183 E(VDW )=1385.080 E(ELEC)=-21333.991 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=21.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16820.354 grad(E)=0.634 E(BOND)=544.157 E(ANGL)=237.056 | | E(DIHE)=2241.853 E(IMPR)=80.068 E(VDW )=1386.542 E(ELEC)=-21335.726 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=21.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-16820.359 grad(E)=0.684 E(BOND)=544.144 E(ANGL)=237.071 | | E(DIHE)=2241.843 E(IMPR)=80.092 E(VDW )=1386.665 E(ELEC)=-21335.869 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=21.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16820.992 grad(E)=0.677 E(BOND)=543.660 E(ANGL)=236.979 | | E(DIHE)=2241.907 E(IMPR)=79.866 E(VDW )=1388.202 E(ELEC)=-21337.193 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=21.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-16821.001 grad(E)=0.601 E(BOND)=543.697 E(ANGL)=236.979 | | E(DIHE)=2241.900 E(IMPR)=79.841 E(VDW )=1388.037 E(ELEC)=-21337.053 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=21.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-16821.682 grad(E)=0.422 E(BOND)=543.413 E(ANGL)=236.784 | | E(DIHE)=2241.924 E(IMPR)=79.706 E(VDW )=1389.067 E(ELEC)=-21338.090 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=21.296 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-16821.788 grad(E)=0.568 E(BOND)=543.341 E(ANGL)=236.723 | | E(DIHE)=2241.940 E(IMPR)=79.754 E(VDW )=1389.669 E(ELEC)=-21338.687 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=21.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-16822.486 grad(E)=0.669 E(BOND)=543.636 E(ANGL)=236.735 | | E(DIHE)=2241.964 E(IMPR)=79.604 E(VDW )=1391.157 E(ELEC)=-21341.174 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=21.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-16822.486 grad(E)=0.673 E(BOND)=543.638 E(ANGL)=236.736 | | E(DIHE)=2241.964 E(IMPR)=79.605 E(VDW )=1391.165 E(ELEC)=-21341.188 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=21.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16823.109 grad(E)=0.661 E(BOND)=544.119 E(ANGL)=236.702 | | E(DIHE)=2241.954 E(IMPR)=79.451 E(VDW )=1392.623 E(ELEC)=-21343.684 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=21.312 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-16823.116 grad(E)=0.592 E(BOND)=544.059 E(ANGL)=236.695 | | E(DIHE)=2241.954 E(IMPR)=79.426 E(VDW )=1392.480 E(ELEC)=-21343.442 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=21.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-16823.767 grad(E)=0.456 E(BOND)=544.275 E(ANGL)=236.522 | | E(DIHE)=2242.017 E(IMPR)=79.317 E(VDW )=1393.482 E(ELEC)=-21345.058 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=21.329 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-16823.867 grad(E)=0.628 E(BOND)=544.477 E(ANGL)=236.474 | | E(DIHE)=2242.055 E(IMPR)=79.382 E(VDW )=1394.064 E(ELEC)=-21345.983 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=21.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-16824.244 grad(E)=0.994 E(BOND)=544.774 E(ANGL)=236.291 | | E(DIHE)=2242.065 E(IMPR)=79.606 E(VDW )=1395.527 E(ELEC)=-21348.113 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=21.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-16824.368 grad(E)=0.632 E(BOND)=544.635 E(ANGL)=236.321 | | E(DIHE)=2242.060 E(IMPR)=79.362 E(VDW )=1395.037 E(ELEC)=-21347.408 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=21.357 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16824.994 grad(E)=0.449 E(BOND)=544.672 E(ANGL)=236.132 | | E(DIHE)=2241.993 E(IMPR)=79.327 E(VDW )=1395.943 E(ELEC)=-21348.681 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=21.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-16825.036 grad(E)=0.560 E(BOND)=544.727 E(ANGL)=236.099 | | E(DIHE)=2241.972 E(IMPR)=79.402 E(VDW )=1396.246 E(ELEC)=-21349.100 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=21.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-16825.654 grad(E)=0.505 E(BOND)=544.918 E(ANGL)=236.154 | | E(DIHE)=2241.974 E(IMPR)=79.329 E(VDW )=1397.105 E(ELEC)=-21350.791 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=21.401 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-16825.677 grad(E)=0.608 E(BOND)=544.992 E(ANGL)=236.188 | | E(DIHE)=2241.975 E(IMPR)=79.375 E(VDW )=1397.307 E(ELEC)=-21351.182 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=21.406 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16826.082 grad(E)=0.811 E(BOND)=545.457 E(ANGL)=236.487 | | E(DIHE)=2242.007 E(IMPR)=79.407 E(VDW )=1398.360 E(ELEC)=-21353.475 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=21.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-16826.146 grad(E)=0.573 E(BOND)=545.301 E(ANGL)=236.386 | | E(DIHE)=2241.997 E(IMPR)=79.285 E(VDW )=1398.075 E(ELEC)=-21352.861 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=21.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-16826.729 grad(E)=0.390 E(BOND)=545.465 E(ANGL)=236.302 | | E(DIHE)=2242.029 E(IMPR)=79.195 E(VDW )=1398.701 E(ELEC)=-21354.080 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=21.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-16826.829 grad(E)=0.524 E(BOND)=545.650 E(ANGL)=236.299 | | E(DIHE)=2242.051 E(IMPR)=79.250 E(VDW )=1399.093 E(ELEC)=-21354.830 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=21.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-16827.450 grad(E)=0.549 E(BOND)=545.464 E(ANGL)=235.762 | | E(DIHE)=2242.117 E(IMPR)=79.258 E(VDW )=1399.917 E(ELEC)=-21355.707 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=21.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-16827.455 grad(E)=0.605 E(BOND)=545.460 E(ANGL)=235.717 | | E(DIHE)=2242.125 E(IMPR)=79.288 E(VDW )=1400.005 E(ELEC)=-21355.799 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=21.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16827.934 grad(E)=0.686 E(BOND)=545.208 E(ANGL)=235.301 | | E(DIHE)=2242.164 E(IMPR)=79.282 E(VDW )=1400.930 E(ELEC)=-21356.621 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=21.484 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-16827.962 grad(E)=0.545 E(BOND)=545.231 E(ANGL)=235.364 | | E(DIHE)=2242.156 E(IMPR)=79.209 E(VDW )=1400.752 E(ELEC)=-21356.466 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=21.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-16828.469 grad(E)=0.513 E(BOND)=545.047 E(ANGL)=235.367 | | E(DIHE)=2242.143 E(IMPR)=79.198 E(VDW )=1401.329 E(ELEC)=-21357.283 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=21.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-16828.495 grad(E)=0.641 E(BOND)=545.023 E(ANGL)=235.387 | | E(DIHE)=2242.140 E(IMPR)=79.259 E(VDW )=1401.498 E(ELEC)=-21357.518 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=21.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-16828.983 grad(E)=0.557 E(BOND)=545.012 E(ANGL)=235.660 | | E(DIHE)=2242.115 E(IMPR)=79.229 E(VDW )=1402.151 E(ELEC)=-21358.808 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=21.476 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-16828.986 grad(E)=0.511 E(BOND)=545.005 E(ANGL)=235.633 | | E(DIHE)=2242.117 E(IMPR)=79.205 E(VDW )=1402.099 E(ELEC)=-21358.707 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=21.476 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16829.458 grad(E)=0.358 E(BOND)=545.012 E(ANGL)=235.729 | | E(DIHE)=2242.119 E(IMPR)=79.112 E(VDW )=1402.424 E(ELEC)=-21359.540 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=21.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-16829.645 grad(E)=0.489 E(BOND)=545.151 E(ANGL)=235.919 | | E(DIHE)=2242.127 E(IMPR)=79.123 E(VDW )=1402.804 E(ELEC)=-21360.489 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=21.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-16830.001 grad(E)=0.808 E(BOND)=545.118 E(ANGL)=235.970 | | E(DIHE)=2242.130 E(IMPR)=79.235 E(VDW )=1403.542 E(ELEC)=-21361.724 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=21.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-16830.070 grad(E)=0.563 E(BOND)=545.090 E(ANGL)=235.931 | | E(DIHE)=2242.127 E(IMPR)=79.101 E(VDW )=1403.328 E(ELEC)=-21361.372 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=21.468 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-16830.596 grad(E)=0.417 E(BOND)=544.899 E(ANGL)=235.762 | | E(DIHE)=2242.064 E(IMPR)=79.159 E(VDW )=1403.866 E(ELEC)=-21362.029 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=21.468 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-16830.629 grad(E)=0.524 E(BOND)=544.880 E(ANGL)=235.733 | | E(DIHE)=2242.044 E(IMPR)=79.240 E(VDW )=1404.040 E(ELEC)=-21362.238 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=21.468 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16831.107 grad(E)=0.548 E(BOND)=544.960 E(ANGL)=235.782 | | E(DIHE)=2242.058 E(IMPR)=79.341 E(VDW )=1404.695 E(ELEC)=-21363.586 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=21.465 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-16831.107 grad(E)=0.566 E(BOND)=544.966 E(ANGL)=235.786 | | E(DIHE)=2242.059 E(IMPR)=79.354 E(VDW )=1404.718 E(ELEC)=-21363.633 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=21.465 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-16831.488 grad(E)=0.619 E(BOND)=545.294 E(ANGL)=235.976 | | E(DIHE)=2242.195 E(IMPR)=79.439 E(VDW )=1405.371 E(ELEC)=-21365.401 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=21.459 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-16831.504 grad(E)=0.507 E(BOND)=545.221 E(ANGL)=235.932 | | E(DIHE)=2242.172 E(IMPR)=79.375 E(VDW )=1405.259 E(ELEC)=-21365.102 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=21.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-16831.925 grad(E)=0.384 E(BOND)=545.376 E(ANGL)=235.889 | | E(DIHE)=2242.311 E(IMPR)=79.351 E(VDW )=1405.695 E(ELEC)=-21366.172 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=21.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-16831.967 grad(E)=0.504 E(BOND)=545.479 E(ANGL)=235.892 | | E(DIHE)=2242.373 E(IMPR)=79.414 E(VDW )=1405.885 E(ELEC)=-21366.631 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=21.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-16832.405 grad(E)=0.550 E(BOND)=545.486 E(ANGL)=235.695 | | E(DIHE)=2242.477 E(IMPR)=79.446 E(VDW )=1406.506 E(ELEC)=-21367.588 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=21.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-16832.406 grad(E)=0.539 E(BOND)=545.484 E(ANGL)=235.698 | | E(DIHE)=2242.475 E(IMPR)=79.440 E(VDW )=1406.492 E(ELEC)=-21367.567 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=21.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-16832.868 grad(E)=0.450 E(BOND)=545.384 E(ANGL)=235.436 | | E(DIHE)=2242.405 E(IMPR)=79.457 E(VDW )=1407.084 E(ELEC)=-21368.180 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=21.401 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-16832.869 grad(E)=0.475 E(BOND)=545.384 E(ANGL)=235.425 | | E(DIHE)=2242.401 E(IMPR)=79.472 E(VDW )=1407.118 E(ELEC)=-21368.215 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=21.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-16833.328 grad(E)=0.424 E(BOND)=545.351 E(ANGL)=235.159 | | E(DIHE)=2242.406 E(IMPR)=79.449 E(VDW )=1407.564 E(ELEC)=-21368.833 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=21.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-16833.362 grad(E)=0.548 E(BOND)=545.376 E(ANGL)=235.087 | | E(DIHE)=2242.410 E(IMPR)=79.504 E(VDW )=1407.725 E(ELEC)=-21369.053 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=21.369 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16833.675 grad(E)=0.657 E(BOND)=545.635 E(ANGL)=235.057 | | E(DIHE)=2242.538 E(IMPR)=79.416 E(VDW )=1408.310 E(ELEC)=-21370.248 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=21.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-16833.723 grad(E)=0.462 E(BOND)=545.542 E(ANGL)=235.049 | | E(DIHE)=2242.503 E(IMPR)=79.353 E(VDW )=1408.152 E(ELEC)=-21369.930 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=21.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-16834.116 grad(E)=0.329 E(BOND)=545.593 E(ANGL)=235.073 | | E(DIHE)=2242.522 E(IMPR)=79.316 E(VDW )=1408.402 E(ELEC)=-21370.587 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=21.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0002 ----------------------- | Etotal =-16834.260 grad(E)=0.465 E(BOND)=545.742 E(ANGL)=235.163 | | E(DIHE)=2242.545 E(IMPR)=79.380 E(VDW )=1408.674 E(ELEC)=-21371.287 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=21.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0004 ----------------------- | Etotal =-16834.516 grad(E)=0.849 E(BOND)=545.640 E(ANGL)=235.176 | | E(DIHE)=2242.414 E(IMPR)=79.610 E(VDW )=1409.162 E(ELEC)=-21371.997 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=21.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-16834.611 grad(E)=0.539 E(BOND)=545.638 E(ANGL)=235.149 | | E(DIHE)=2242.457 E(IMPR)=79.415 E(VDW )=1408.993 E(ELEC)=-21371.755 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=21.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16834.977 grad(E)=0.435 E(BOND)=545.475 E(ANGL)=235.022 | | E(DIHE)=2242.353 E(IMPR)=79.369 E(VDW )=1409.253 E(ELEC)=-21371.945 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=21.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-16834.977 grad(E)=0.452 E(BOND)=545.472 E(ANGL)=235.019 | | E(DIHE)=2242.349 E(IMPR)=79.375 E(VDW )=1409.264 E(ELEC)=-21371.953 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=21.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-16835.333 grad(E)=0.332 E(BOND)=545.447 E(ANGL)=234.839 | | E(DIHE)=2242.347 E(IMPR)=79.279 E(VDW )=1409.424 E(ELEC)=-21372.192 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=21.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-16835.403 grad(E)=0.461 E(BOND)=545.477 E(ANGL)=234.746 | | E(DIHE)=2242.349 E(IMPR)=79.301 E(VDW )=1409.535 E(ELEC)=-21372.354 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=21.394 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-16835.758 grad(E)=0.557 E(BOND)=545.829 E(ANGL)=234.808 | | E(DIHE)=2242.445 E(IMPR)=79.332 E(VDW )=1409.742 E(ELEC)=-21373.487 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=21.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-16835.768 grad(E)=0.474 E(BOND)=545.764 E(ANGL)=234.790 | | E(DIHE)=2242.430 E(IMPR)=79.291 E(VDW )=1409.711 E(ELEC)=-21373.325 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=21.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16836.156 grad(E)=0.399 E(BOND)=546.086 E(ANGL)=234.945 | | E(DIHE)=2242.384 E(IMPR)=79.353 E(VDW )=1409.841 E(ELEC)=-21374.359 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=21.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-16836.157 grad(E)=0.424 E(BOND)=546.113 E(ANGL)=234.959 | | E(DIHE)=2242.381 E(IMPR)=79.370 E(VDW )=1409.850 E(ELEC)=-21374.426 | | E(HARM)=0.000 E(CDIH)=4.116 E(NCS )=0.000 E(NOE )=21.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-16836.536 grad(E)=0.380 E(BOND)=546.213 E(ANGL)=235.004 | | E(DIHE)=2242.331 E(IMPR)=79.267 E(VDW )=1409.932 E(ELEC)=-21374.930 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=21.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-16836.564 grad(E)=0.486 E(BOND)=546.280 E(ANGL)=235.039 | | E(DIHE)=2242.315 E(IMPR)=79.280 E(VDW )=1409.963 E(ELEC)=-21375.105 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=21.518 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-16836.799 grad(E)=0.683 E(BOND)=546.314 E(ANGL)=234.738 | | E(DIHE)=2242.275 E(IMPR)=79.426 E(VDW )=1410.061 E(ELEC)=-21375.329 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=21.552 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-16836.849 grad(E)=0.459 E(BOND)=546.284 E(ANGL)=234.814 | | E(DIHE)=2242.286 E(IMPR)=79.298 E(VDW )=1410.031 E(ELEC)=-21375.263 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=21.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-16837.206 grad(E)=0.337 E(BOND)=546.184 E(ANGL)=234.493 | | E(DIHE)=2242.323 E(IMPR)=79.360 E(VDW )=1410.055 E(ELEC)=-21375.329 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=21.563 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-16837.281 grad(E)=0.471 E(BOND)=546.167 E(ANGL)=234.302 | | E(DIHE)=2242.351 E(IMPR)=79.483 E(VDW )=1410.076 E(ELEC)=-21375.375 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=21.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-16837.464 grad(E)=0.742 E(BOND)=546.147 E(ANGL)=234.412 | | E(DIHE)=2242.345 E(IMPR)=79.690 E(VDW )=1410.167 E(ELEC)=-21375.976 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=21.613 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-16837.555 grad(E)=0.448 E(BOND)=546.124 E(ANGL)=234.352 | | E(DIHE)=2242.346 E(IMPR)=79.512 E(VDW )=1410.132 E(ELEC)=-21375.758 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=21.601 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-16837.904 grad(E)=0.308 E(BOND)=545.986 E(ANGL)=234.618 | | E(DIHE)=2242.218 E(IMPR)=79.496 E(VDW )=1410.161 E(ELEC)=-21376.155 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=21.618 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-16837.951 grad(E)=0.409 E(BOND)=545.957 E(ANGL)=234.783 | | E(DIHE)=2242.154 E(IMPR)=79.548 E(VDW )=1410.179 E(ELEC)=-21376.359 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=21.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-16838.279 grad(E)=0.461 E(BOND)=545.673 E(ANGL)=234.987 | | E(DIHE)=2242.114 E(IMPR)=79.449 E(VDW )=1410.131 E(ELEC)=-21376.452 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=21.640 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-16838.279 grad(E)=0.472 E(BOND)=545.667 E(ANGL)=234.993 | | E(DIHE)=2242.113 E(IMPR)=79.451 E(VDW )=1410.130 E(ELEC)=-21376.454 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=21.641 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 0 of 1294 NOEs X-PLOR> evaluate ($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 11 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.692 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.142 E(NOE)= 1.014 ========== spectrum 1 restraint 23 ========== set-i-atoms 14 ILE HB set-j-atoms 17 LYS HN R= 4.303 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.103 E(NOE)= 0.526 ========== spectrum 1 restraint 35 ========== set-i-atoms 23 GLU HA set-j-atoms 63 LEU HN R= 4.212 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.112 E(NOE)= 0.632 ========== spectrum 1 restraint 46 ========== set-i-atoms 39 THR HB set-j-atoms 40 VAL HN R= 3.540 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.120 E(NOE)= 0.718 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.073 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.183 E(NOE)= 1.667 ========== spectrum 1 restraint 78 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB1 R= 3.753 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.143 E(NOE)= 1.022 ========== spectrum 1 restraint 83 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.093 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.143 E(NOE)= 1.019 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.689 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.169 E(NOE)= 1.429 ========== spectrum 1 restraint 122 ========== set-i-atoms 96 ILE HN set-j-atoms 96 ILE HB R= 3.538 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.148 E(NOE)= 1.088 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.500 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.200 E(NOE)= 1.990 ========== spectrum 1 restraint 617 ========== set-i-atoms 58 GLY HA2 set-j-atoms 60 LYS HN R= 4.642 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.102 E(NOE)= 0.523 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.359 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.129 E(NOE)= 0.835 ========== spectrum 1 restraint 664 ========== set-i-atoms 81 TYR HN set-j-atoms 96 ILE HA R= 4.625 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.115 E(NOE)= 0.661 ========== spectrum 1 restraint 673 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.062 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.112 E(NOE)= 0.631 ========== spectrum 1 restraint 707 ========== set-i-atoms 21 SER HA set-j-atoms 65 VAL HN R= 5.373 NOE= 0.00 (- 0.00/+ 5.25) Delta= -0.123 E(NOE)= 0.753 ========== spectrum 1 restraint 955 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HG1 23 GLU HG2 R= 6.498 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.118 E(NOE)= 0.693 ========== spectrum 1 restraint 962 ========== set-i-atoms 17 LYS HG1 17 LYS HG2 set-j-atoms 20 LYS HN R= 5.792 NOE= 0.00 (- 0.00/+ 5.64) Delta= -0.152 E(NOE)= 1.149 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 17 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 17 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 17.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.182887E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.690 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.690181 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 33 C | 34 N ) 1.276 1.329 -0.053 0.711 250.000 ( 56 C | 57 N ) 1.268 1.329 -0.061 0.918 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186211E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 8 HN | 8 N | 8 CA ) 114.185 119.237 -5.052 0.389 50.000 ( 17 CB | 17 CG | 17 HG1 ) 103.400 108.724 -5.323 0.432 50.000 ( 18 CB | 18 OG | 18 HG ) 103.218 109.497 -6.279 0.601 50.000 ( 23 N | 23 CA | 23 C ) 105.874 111.140 -5.265 2.111 250.000 ( 48 HH21| 48 NH2 | 48 HH22) 114.415 120.002 -5.587 0.475 50.000 ( 56 N | 56 CA | 56 C ) 103.995 111.140 -7.145 3.888 250.000 ( 56 CA | 56 CB | 56 HB2 ) 104.137 109.283 -5.146 0.403 50.000 ( 56 CE | 56 NZ | 56 HZ3 ) 115.444 109.469 5.975 0.544 50.000 ( 56 HZ1 | 56 NZ | 56 HZ2 ) 102.735 108.199 -5.464 0.455 50.000 ( 68 N | 68 CA | 68 HA ) 101.345 108.051 -6.705 0.685 50.000 ( 68 CB | 68 CA | 68 C ) 115.389 110.109 5.279 2.123 250.000 ( 72 HA | 72 CA | 72 C ) 103.421 108.991 -5.570 0.473 50.000 ( 80 N | 80 CA | 80 C ) 105.927 111.140 -5.213 2.069 250.000 ( 85 N | 85 CA | 85 C ) 105.544 111.140 -5.595 2.384 250.000 ( 97 CZ | 97 OH | 97 HH ) 104.382 109.498 -5.117 0.399 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 15 RMS deviation= 1.103 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10271 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 15.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 12 CA | 12 C | 13 N | 13 CA ) 174.946 180.000 5.054 0.778 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 171.629 180.000 8.371 2.134 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 171.567 180.000 8.433 2.166 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 170.080 180.000 9.920 2.997 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -171.312 180.000 -8.688 2.299 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 172.648 180.000 7.352 1.646 100.000 0 ( 38 CA | 38 C | 39 N | 39 CA ) -174.700 180.000 -5.300 0.856 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.562 180.000 -7.438 1.685 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -172.807 180.000 -7.193 1.576 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 169.588 180.000 10.412 3.303 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -172.307 180.000 -7.693 1.803 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 174.489 180.000 5.511 0.925 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -171.448 180.000 -8.552 2.228 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -172.007 180.000 -7.993 1.946 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 174.054 180.000 5.946 1.077 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 174.937 180.000 5.063 0.781 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -174.916 180.000 -5.084 0.787 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -170.840 180.000 -9.160 2.556 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 169.801 180.000 10.199 3.168 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 174.827 180.000 5.173 0.815 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) 174.829 180.000 5.171 0.815 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) -170.405 180.000 -9.595 2.804 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -171.779 180.000 -8.221 2.059 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 172.654 180.000 7.346 1.644 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 174.606 180.000 5.394 0.886 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) 173.398 180.000 6.602 1.328 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 26 RMS deviation= 1.544 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.54449 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 26.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as 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 4743 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4743 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 175524 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3608.667 grad(E)=2.537 E(BOND)=54.989 E(ANGL)=195.915 | | E(DIHE)=448.423 E(IMPR)=79.451 E(VDW )=-478.316 E(ELEC)=-3934.949 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=21.641 | | 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 | ------------------------------------------------------------------------------- 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 4743 ASSFIL: file /u/volkman/at1g16640/9valid/9/refined_input/refined_10.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 4743 current= 0 HEAP: maximum use= 2429383 current use= 822672 X-PLOR: total CPU time= 873.3200 s X-PLOR: entry time at 09:06:07 28-Dec-04 X-PLOR: exit time at 09:20:40 28-Dec-04