XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 09:23:12 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_13.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_13.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_13.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_13.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/9a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:28-Dec-04 01:57:53 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/9a/analyzed_input/analyzed_13.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 3389.39 COOR>REMARK E-NOE_restraints: 27.8009 COOR>REMARK E-CDIH_restraints: 3.7552 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.067313E-02 COOR>REMARK RMS-CDIH_restraints: 0.654248 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 13 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:58:41 created by user: COOR>ATOM 1 HA MET 1 2.842 -0.755 -1.182 1.00 0.00 COOR>ATOM 2 CB MET 1 1.133 -0.331 -2.406 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 20:35:11 $ X-PLOR>!$RCSfile: waterrefine13.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 44.924000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.178000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 8.539000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -25.150000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 23.231000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -23.687000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1695(MAXA= 36000) NBOND= 1713(MAXB= 36000) NTHETA= 3070(MAXT= 36000) NGRP= 110(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2343(MAXA= 36000) NBOND= 2145(MAXB= 36000) NTHETA= 3286(MAXT= 36000) NGRP= 326(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1875(MAXA= 36000) NBOND= 1833(MAXB= 36000) NTHETA= 3130(MAXT= 36000) NGRP= 170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1911(MAXA= 36000) NBOND= 1857(MAXB= 36000) NTHETA= 3142(MAXT= 36000) NGRP= 182(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2559(MAXA= 36000) NBOND= 2289(MAXB= 36000) NTHETA= 3358(MAXT= 36000) NGRP= 398(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1911(MAXA= 36000) NBOND= 1857(MAXB= 36000) NTHETA= 3142(MAXT= 36000) NGRP= 182(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2559(MAXA= 36000) NBOND= 2289(MAXB= 36000) NTHETA= 3358(MAXT= 36000) NGRP= 398(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1911(MAXA= 36000) NBOND= 1857(MAXB= 36000) NTHETA= 3142(MAXT= 36000) NGRP= 182(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2559(MAXA= 36000) NBOND= 2289(MAXB= 36000) NTHETA= 3358(MAXT= 36000) NGRP= 398(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2037(MAXA= 36000) NBOND= 1941(MAXB= 36000) NTHETA= 3184(MAXT= 36000) NGRP= 224(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2685(MAXA= 36000) NBOND= 2373(MAXB= 36000) NTHETA= 3400(MAXT= 36000) NGRP= 440(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2058(MAXA= 36000) NBOND= 1955(MAXB= 36000) NTHETA= 3191(MAXT= 36000) NGRP= 231(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2706(MAXA= 36000) NBOND= 2387(MAXB= 36000) NTHETA= 3407(MAXT= 36000) NGRP= 447(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2058(MAXA= 36000) NBOND= 1955(MAXB= 36000) NTHETA= 3191(MAXT= 36000) NGRP= 231(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2706(MAXA= 36000) NBOND= 2387(MAXB= 36000) NTHETA= 3407(MAXT= 36000) NGRP= 447(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2127(MAXA= 36000) NBOND= 2001(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 254(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2775(MAXA= 36000) NBOND= 2433(MAXB= 36000) NTHETA= 3430(MAXT= 36000) NGRP= 470(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2286(MAXA= 36000) NBOND= 2107(MAXB= 36000) NTHETA= 3267(MAXT= 36000) NGRP= 307(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2934(MAXA= 36000) NBOND= 2539(MAXB= 36000) NTHETA= 3483(MAXT= 36000) NGRP= 523(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2415(MAXA= 36000) NBOND= 2193(MAXB= 36000) NTHETA= 3310(MAXT= 36000) NGRP= 350(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3063(MAXA= 36000) NBOND= 2625(MAXB= 36000) NTHETA= 3526(MAXT= 36000) NGRP= 566(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2418(MAXA= 36000) NBOND= 2195(MAXB= 36000) NTHETA= 3311(MAXT= 36000) NGRP= 351(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3066(MAXA= 36000) NBOND= 2627(MAXB= 36000) NTHETA= 3527(MAXT= 36000) NGRP= 567(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2616(MAXA= 36000) NBOND= 2327(MAXB= 36000) NTHETA= 3377(MAXT= 36000) NGRP= 417(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3264(MAXA= 36000) NBOND= 2759(MAXB= 36000) NTHETA= 3593(MAXT= 36000) NGRP= 633(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2700(MAXA= 36000) NBOND= 2383(MAXB= 36000) NTHETA= 3405(MAXT= 36000) NGRP= 445(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3348(MAXA= 36000) NBOND= 2815(MAXB= 36000) NTHETA= 3621(MAXT= 36000) NGRP= 661(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2901(MAXA= 36000) NBOND= 2517(MAXB= 36000) NTHETA= 3472(MAXT= 36000) NGRP= 512(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3549(MAXA= 36000) NBOND= 2949(MAXB= 36000) NTHETA= 3688(MAXT= 36000) NGRP= 728(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2916(MAXA= 36000) NBOND= 2527(MAXB= 36000) NTHETA= 3477(MAXT= 36000) NGRP= 517(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3564(MAXA= 36000) NBOND= 2959(MAXB= 36000) NTHETA= 3693(MAXT= 36000) NGRP= 733(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2979(MAXA= 36000) NBOND= 2569(MAXB= 36000) NTHETA= 3498(MAXT= 36000) NGRP= 538(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3627(MAXA= 36000) NBOND= 3001(MAXB= 36000) NTHETA= 3714(MAXT= 36000) NGRP= 754(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3819(MAXA= 36000) NBOND= 3129(MAXB= 36000) NTHETA= 3778(MAXT= 36000) NGRP= 818(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3291(MAXA= 36000) NBOND= 2777(MAXB= 36000) NTHETA= 3602(MAXT= 36000) NGRP= 642(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3939(MAXA= 36000) NBOND= 3209(MAXB= 36000) NTHETA= 3818(MAXT= 36000) NGRP= 858(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3291(MAXA= 36000) NBOND= 2777(MAXB= 36000) NTHETA= 3602(MAXT= 36000) NGRP= 642(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3939(MAXA= 36000) NBOND= 3209(MAXB= 36000) NTHETA= 3818(MAXT= 36000) NGRP= 858(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3321(MAXA= 36000) NBOND= 2797(MAXB= 36000) NTHETA= 3612(MAXT= 36000) NGRP= 652(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3969(MAXA= 36000) NBOND= 3229(MAXB= 36000) NTHETA= 3828(MAXT= 36000) NGRP= 868(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3531(MAXA= 36000) NBOND= 2937(MAXB= 36000) NTHETA= 3682(MAXT= 36000) NGRP= 722(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4179(MAXA= 36000) NBOND= 3369(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 938(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3702(MAXA= 36000) NBOND= 3051(MAXB= 36000) NTHETA= 3739(MAXT= 36000) NGRP= 779(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4350(MAXA= 36000) NBOND= 3483(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 995(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3738(MAXA= 36000) NBOND= 3075(MAXB= 36000) NTHETA= 3751(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4386(MAXA= 36000) NBOND= 3507(MAXB= 36000) NTHETA= 3967(MAXT= 36000) NGRP= 1007(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3930(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 3815(MAXT= 36000) NGRP= 855(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4578(MAXA= 36000) NBOND= 3635(MAXB= 36000) NTHETA= 4031(MAXT= 36000) NGRP= 1071(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4032(MAXA= 36000) NBOND= 3271(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 889(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4254(MAXA= 36000) NBOND= 3419(MAXB= 36000) NTHETA= 3923(MAXT= 36000) NGRP= 963(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4902(MAXA= 36000) NBOND= 3851(MAXB= 36000) NTHETA= 4139(MAXT= 36000) NGRP= 1179(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4359(MAXA= 36000) NBOND= 3489(MAXB= 36000) NTHETA= 3958(MAXT= 36000) NGRP= 998(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5007(MAXA= 36000) NBOND= 3921(MAXB= 36000) NTHETA= 4174(MAXT= 36000) NGRP= 1214(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4410(MAXA= 36000) NBOND= 3523(MAXB= 36000) NTHETA= 3975(MAXT= 36000) NGRP= 1015(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5058(MAXA= 36000) NBOND= 3955(MAXB= 36000) NTHETA= 4191(MAXT= 36000) NGRP= 1231(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4572(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 4029(MAXT= 36000) NGRP= 1069(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5220(MAXA= 36000) NBOND= 4063(MAXB= 36000) NTHETA= 4245(MAXT= 36000) NGRP= 1285(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4689(MAXA= 36000) NBOND= 3709(MAXB= 36000) NTHETA= 4068(MAXT= 36000) NGRP= 1108(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5337(MAXA= 36000) NBOND= 4141(MAXB= 36000) NTHETA= 4284(MAXT= 36000) NGRP= 1324(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4689(MAXA= 36000) NBOND= 3709(MAXB= 36000) NTHETA= 4068(MAXT= 36000) NGRP= 1108(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5337(MAXA= 36000) NBOND= 4141(MAXB= 36000) NTHETA= 4284(MAXT= 36000) NGRP= 1324(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4689(MAXA= 36000) NBOND= 3709(MAXB= 36000) NTHETA= 4068(MAXT= 36000) NGRP= 1108(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5337(MAXA= 36000) NBOND= 4141(MAXB= 36000) NTHETA= 4284(MAXT= 36000) NGRP= 1324(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4713(MAXA= 36000) NBOND= 3725(MAXB= 36000) NTHETA= 4076(MAXT= 36000) NGRP= 1116(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5361(MAXA= 36000) NBOND= 4157(MAXB= 36000) NTHETA= 4292(MAXT= 36000) NGRP= 1332(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4722(MAXA= 36000) NBOND= 3731(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5370(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4295(MAXT= 36000) NGRP= 1335(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4722(MAXA= 36000) NBOND= 3731(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5370(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4295(MAXT= 36000) NGRP= 1335(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4722(MAXA= 36000) NBOND= 3731(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5370(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4295(MAXT= 36000) NGRP= 1335(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5442(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 4319(MAXT= 36000) NGRP= 1359(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4833(MAXA= 36000) NBOND= 3805(MAXB= 36000) NTHETA= 4116(MAXT= 36000) NGRP= 1156(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5481(MAXA= 36000) NBOND= 4237(MAXB= 36000) NTHETA= 4332(MAXT= 36000) NGRP= 1372(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4833(MAXA= 36000) NBOND= 3805(MAXB= 36000) NTHETA= 4116(MAXT= 36000) NGRP= 1156(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5481(MAXA= 36000) NBOND= 4237(MAXB= 36000) NTHETA= 4332(MAXT= 36000) NGRP= 1372(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4833(MAXA= 36000) NBOND= 3805(MAXB= 36000) NTHETA= 4116(MAXT= 36000) NGRP= 1156(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5481(MAXA= 36000) NBOND= 4237(MAXB= 36000) NTHETA= 4332(MAXT= 36000) NGRP= 1372(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4833(MAXA= 36000) NBOND= 3805(MAXB= 36000) NTHETA= 4116(MAXT= 36000) NGRP= 1156(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5481(MAXA= 36000) NBOND= 4237(MAXB= 36000) NTHETA= 4332(MAXT= 36000) NGRP= 1372(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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 4839 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 12 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 11 and name HN ) (resid 83 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4839 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3162 atoms have been selected out of 4839 SELRPN: 3162 atoms have been selected out of 4839 SELRPN: 3162 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4839 SELRPN: 1677 atoms have been selected out of 4839 SELRPN: 1677 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9486 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12559 exclusions, 4287 interactions(1-4) and 8272 GB exclusions NBONDS: found 466869 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8366.749 grad(E)=23.502 E(BOND)=730.931 E(ANGL)=216.503 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=974.860 E(ELEC)=-11032.942 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8454.493 grad(E)=22.743 E(BOND)=735.904 E(ANGL)=223.843 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=966.429 E(ELEC)=-11124.569 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8571.631 grad(E)=22.497 E(BOND)=815.378 E(ANGL)=337.198 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=941.530 E(ELEC)=-11409.637 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8720.976 grad(E)=21.961 E(BOND)=928.672 E(ANGL)=267.449 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=922.812 E(ELEC)=-11583.809 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8783.982 grad(E)=22.116 E(BOND)=1135.564 E(ANGL)=225.069 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=902.659 E(ELEC)=-11791.173 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8990.552 grad(E)=21.936 E(BOND)=1171.195 E(ANGL)=227.269 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=905.488 E(ELEC)=-12038.404 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9129.103 grad(E)=22.791 E(BOND)=1449.380 E(ANGL)=247.086 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=924.581 E(ELEC)=-12494.050 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9455.370 grad(E)=24.296 E(BOND)=1334.898 E(ANGL)=307.562 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=971.432 E(ELEC)=-12813.161 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-9456.709 grad(E)=23.996 E(BOND)=1334.213 E(ANGL)=292.508 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=967.110 E(ELEC)=-12794.440 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9821.987 grad(E)=22.967 E(BOND)=1292.973 E(ANGL)=279.974 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=1006.867 E(ELEC)=-13145.700 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9821.987 grad(E)=22.966 E(BOND)=1292.943 E(ANGL)=279.901 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=1006.843 E(ELEC)=-13145.573 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9964.163 grad(E)=22.383 E(BOND)=1061.085 E(ANGL)=265.495 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=994.947 E(ELEC)=-13029.589 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9972.948 grad(E)=21.988 E(BOND)=1093.329 E(ANGL)=245.417 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=996.793 E(ELEC)=-13052.386 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10038.147 grad(E)=21.751 E(BOND)=1013.032 E(ANGL)=229.053 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=993.918 E(ELEC)=-13018.049 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10053.449 grad(E)=21.925 E(BOND)=968.280 E(ANGL)=233.814 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=992.104 E(ELEC)=-12991.546 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10106.937 grad(E)=22.070 E(BOND)=905.748 E(ANGL)=304.224 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=980.014 E(ELEC)=-13040.823 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10109.874 grad(E)=21.886 E(BOND)=914.906 E(ANGL)=280.999 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=982.010 E(ELEC)=-13031.688 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10189.892 grad(E)=21.819 E(BOND)=879.797 E(ANGL)=277.625 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=976.014 E(ELEC)=-13067.228 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10270.818 grad(E)=22.294 E(BOND)=887.529 E(ANGL)=279.287 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=970.636 E(ELEC)=-13152.170 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467090 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10441.764 grad(E)=22.520 E(BOND)=1007.600 E(ANGL)=256.494 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=944.963 E(ELEC)=-13394.720 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10442.573 grad(E)=22.630 E(BOND)=1021.235 E(ANGL)=260.946 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=943.928 E(ELEC)=-13412.582 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10541.865 grad(E)=22.186 E(BOND)=1291.049 E(ANGL)=250.913 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=910.719 E(ELEC)=-13738.446 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10564.653 grad(E)=21.774 E(BOND)=1183.127 E(ANGL)=230.317 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=918.736 E(ELEC)=-13640.733 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-10604.329 grad(E)=21.684 E(BOND)=1129.516 E(ANGL)=230.142 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=916.155 E(ELEC)=-13624.041 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10632.084 grad(E)=21.867 E(BOND)=1067.541 E(ANGL)=238.958 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=912.228 E(ELEC)=-13594.709 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10676.132 grad(E)=22.225 E(BOND)=994.472 E(ANGL)=276.612 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=920.450 E(ELEC)=-13611.566 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10682.906 grad(E)=21.896 E(BOND)=1009.289 E(ANGL)=253.261 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=917.730 E(ELEC)=-13607.085 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10749.365 grad(E)=21.867 E(BOND)=983.837 E(ANGL)=261.765 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=936.452 E(ELEC)=-13675.318 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10759.223 grad(E)=22.041 E(BOND)=987.407 E(ANGL)=274.541 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=950.881 E(ELEC)=-13715.952 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-10794.461 grad(E)=22.226 E(BOND)=972.187 E(ANGL)=256.268 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=966.650 E(ELEC)=-13733.466 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-10807.907 grad(E)=21.763 E(BOND)=973.807 E(ANGL)=241.032 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=960.703 E(ELEC)=-13727.350 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10847.967 grad(E)=21.678 E(BOND)=983.438 E(ANGL)=236.587 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=966.046 E(ELEC)=-13777.938 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-10907.963 grad(E)=21.996 E(BOND)=1080.841 E(ANGL)=250.501 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=993.059 E(ELEC)=-13976.264 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-10937.082 grad(E)=22.644 E(BOND)=1246.728 E(ANGL)=291.389 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=1053.909 E(ELEC)=-14273.008 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-10969.471 grad(E)=21.929 E(BOND)=1157.972 E(ANGL)=251.282 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=1024.465 E(ELEC)=-14147.089 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11052.416 grad(E)=21.747 E(BOND)=1069.672 E(ANGL)=233.011 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=1052.765 E(ELEC)=-14151.763 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467520 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-11065.415 grad(E)=21.945 E(BOND)=1038.813 E(ANGL)=235.282 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=1070.792 E(ELEC)=-14154.202 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-11089.020 grad(E)=22.426 E(BOND)=990.913 E(ANGL)=303.346 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=1103.458 E(ELEC)=-14230.637 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-11121.181 grad(E)=21.806 E(BOND)=994.296 E(ANGL)=250.298 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=1088.630 E(ELEC)=-14198.305 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11156.809 grad(E)=21.737 E(BOND)=942.405 E(ANGL)=251.149 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=1068.146 E(ELEC)=-14162.409 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4839 X-PLOR> vector do (refx=x) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refy=y) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refz=z) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1903 atoms have been selected out of 4839 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4839 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4839 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4839 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4839 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4839 SELRPN: 0 atoms have been selected out of 4839 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14517 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12559 exclusions, 4287 interactions(1-4) and 8272 GB exclusions NBONDS: found 467539 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 =-11156.809 grad(E)=21.737 E(BOND)=942.405 E(ANGL)=251.149 | | E(DIHE)=684.320 E(IMPR)=28.023 E(VDW )=1068.146 E(ELEC)=-14162.409 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.377 grad(E)=21.398 E(BOND)=923.578 E(ANGL)=250.174 | | E(DIHE)=684.287 E(IMPR)=28.029 E(VDW )=1066.854 E(ELEC)=-14162.794 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=27.762 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11357.238 grad(E)=18.399 E(BOND)=768.481 E(ANGL)=242.090 | | E(DIHE)=683.990 E(IMPR)=28.093 E(VDW )=1055.370 E(ELEC)=-14166.258 | | E(HARM)=0.045 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=27.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11856.116 grad(E)=8.622 E(BOND)=379.725 E(ANGL)=218.963 | | E(DIHE)=682.348 E(IMPR)=28.880 E(VDW )=991.285 E(ELEC)=-14187.286 | | E(HARM)=1.855 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=25.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12021.701 grad(E)=5.459 E(BOND)=300.005 E(ANGL)=214.327 | | E(DIHE)=681.282 E(IMPR)=25.459 E(VDW )=945.515 E(ELEC)=-14215.980 | | E(HARM)=2.341 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=23.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-12077.049 grad(E)=6.880 E(BOND)=315.579 E(ANGL)=219.208 | | E(DIHE)=680.232 E(IMPR)=22.410 E(VDW )=903.800 E(ELEC)=-14244.769 | | E(HARM)=3.495 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=20.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-12185.630 grad(E)=5.712 E(BOND)=326.525 E(ANGL)=177.308 | | E(DIHE)=677.930 E(IMPR)=99.490 E(VDW )=825.456 E(ELEC)=-14317.117 | | E(HARM)=6.493 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=15.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0037 ----------------------- | Etotal =-3974.356 grad(E)=76.843 E(BOND)=7618.956 E(ANGL)=1581.055 | | E(DIHE)=666.115 E(IMPR)=278.697 E(VDW )=599.078 E(ELEC)=-14962.661 | | E(HARM)=151.181 E(CDIH)=88.419 E(NCS )=0.000 E(NOE )=4.802 | | 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 467547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-12161.306 grad(E)=7.127 E(BOND)=359.325 E(ANGL)=173.244 | | E(DIHE)=677.221 E(IMPR)=141.216 E(VDW )=803.298 E(ELEC)=-14340.870 | | E(HARM)=8.050 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=14.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12188.432 grad(E)=5.817 E(BOND)=330.124 E(ANGL)=176.473 | | E(DIHE)=677.832 E(IMPR)=100.308 E(VDW )=822.356 E(ELEC)=-14320.338 | | E(HARM)=6.687 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=15.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-12194.877 grad(E)=6.248 E(BOND)=343.371 E(ANGL)=174.405 | | E(DIHE)=677.524 E(IMPR)=102.764 E(VDW )=812.676 E(ELEC)=-14330.606 | | E(HARM)=7.342 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=15.001 | | 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= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-12336.430 grad(E)=5.091 E(BOND)=347.577 E(ANGL)=168.251 | | E(DIHE)=673.562 E(IMPR)=127.511 E(VDW )=729.869 E(ELEC)=-14410.567 | | E(HARM)=14.374 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=9.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-12318.415 grad(E)=8.380 E(BOND)=445.830 E(ANGL)=189.337 | | E(DIHE)=670.950 E(IMPR)=126.716 E(VDW )=682.769 E(ELEC)=-14467.167 | | E(HARM)=21.988 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=7.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-12344.135 grad(E)=6.007 E(BOND)=372.800 E(ANGL)=173.347 | | E(DIHE)=672.609 E(IMPR)=126.813 E(VDW )=712.062 E(ELEC)=-14430.784 | | E(HARM)=16.838 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=8.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-12424.897 grad(E)=8.288 E(BOND)=410.525 E(ANGL)=182.149 | | E(DIHE)=668.317 E(IMPR)=106.285 E(VDW )=651.742 E(ELEC)=-14481.478 | | E(HARM)=28.846 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=5.808 | | 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= 16 ------ stepsize= -0.0002 ----------------------- | Etotal =-12443.598 grad(E)=5.817 E(BOND)=366.805 E(ANGL)=173.386 | | E(DIHE)=669.586 E(IMPR)=110.610 E(VDW )=668.438 E(ELEC)=-14466.213 | | E(HARM)=24.562 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=6.546 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-12554.005 grad(E)=4.503 E(BOND)=323.346 E(ANGL)=177.904 | | E(DIHE)=666.864 E(IMPR)=101.178 E(VDW )=632.290 E(ELEC)=-14498.217 | | E(HARM)=34.781 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=5.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-12555.500 grad(E)=5.058 E(BOND)=327.705 E(ANGL)=179.902 | | E(DIHE)=666.525 E(IMPR)=100.546 E(VDW )=628.023 E(ELEC)=-14502.351 | | E(HARM)=36.308 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=5.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-12634.508 grad(E)=4.024 E(BOND)=303.866 E(ANGL)=197.167 | | E(DIHE)=663.961 E(IMPR)=93.901 E(VDW )=597.474 E(ELEC)=-14549.342 | | E(HARM)=50.689 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=4.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12635.546 grad(E)=3.555 E(BOND)=299.268 E(ANGL)=194.339 | | E(DIHE)=664.205 E(IMPR)=94.197 E(VDW )=600.311 E(ELEC)=-14544.603 | | E(HARM)=49.059 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=4.697 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-12684.634 grad(E)=2.916 E(BOND)=284.809 E(ANGL)=188.521 | | E(DIHE)=663.216 E(IMPR)=95.413 E(VDW )=590.871 E(ELEC)=-14568.747 | | E(HARM)=54.608 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=4.775 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0002 ----------------------- | Etotal =-12689.929 grad(E)=3.851 E(BOND)=291.780 E(ANGL)=188.213 | | E(DIHE)=662.784 E(IMPR)=96.179 E(VDW )=586.878 E(ELEC)=-14579.658 | | E(HARM)=57.385 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=4.820 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12751.935 grad(E)=3.552 E(BOND)=293.584 E(ANGL)=174.784 | | E(DIHE)=661.900 E(IMPR)=94.307 E(VDW )=575.352 E(ELEC)=-14623.490 | | E(HARM)=64.518 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=5.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-12753.359 grad(E)=4.095 E(BOND)=301.028 E(ANGL)=174.086 | | E(DIHE)=661.757 E(IMPR)=94.109 E(VDW )=573.511 E(ELEC)=-14631.192 | | E(HARM)=65.956 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=5.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12812.689 grad(E)=3.391 E(BOND)=306.329 E(ANGL)=164.764 | | E(DIHE)=661.921 E(IMPR)=91.350 E(VDW )=573.737 E(ELEC)=-14691.878 | | E(HARM)=71.787 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=6.320 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12812.974 grad(E)=3.177 E(BOND)=303.223 E(ANGL)=164.295 | | E(DIHE)=661.903 E(IMPR)=91.454 E(VDW )=573.633 E(ELEC)=-14687.950 | | E(HARM)=71.320 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=6.244 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-12857.299 grad(E)=3.042 E(BOND)=301.692 E(ANGL)=160.475 | | E(DIHE)=661.421 E(IMPR)=89.238 E(VDW )=576.055 E(ELEC)=-14731.653 | | E(HARM)=76.878 E(CDIH)=1.701 E(NCS )=0.000 E(NOE )=6.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-12857.882 grad(E)=3.414 E(BOND)=305.495 E(ANGL)=160.799 | | E(DIHE)=661.366 E(IMPR)=88.997 E(VDW )=576.450 E(ELEC)=-14737.277 | | E(HARM)=77.682 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=6.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-12907.511 grad(E)=2.928 E(BOND)=310.713 E(ANGL)=151.546 | | E(DIHE)=660.811 E(IMPR)=88.933 E(VDW )=576.582 E(ELEC)=-14791.983 | | E(HARM)=87.155 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=7.372 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-12908.083 grad(E)=3.251 E(BOND)=315.489 E(ANGL)=151.299 | | E(DIHE)=660.750 E(IMPR)=88.976 E(VDW )=576.698 E(ELEC)=-14798.510 | | E(HARM)=88.405 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=7.424 | | 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= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-12955.627 grad(E)=3.072 E(BOND)=315.404 E(ANGL)=142.815 | | E(DIHE)=660.570 E(IMPR)=89.967 E(VDW )=578.583 E(ELEC)=-14848.671 | | E(HARM)=96.951 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=7.553 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12956.434 grad(E)=3.463 E(BOND)=320.122 E(ANGL)=142.666 | | E(DIHE)=660.550 E(IMPR)=90.190 E(VDW )=578.991 E(ELEC)=-14856.134 | | E(HARM)=98.373 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=7.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-12991.084 grad(E)=3.811 E(BOND)=332.433 E(ANGL)=151.991 | | E(DIHE)=660.051 E(IMPR)=87.812 E(VDW )=578.110 E(ELEC)=-14921.079 | | E(HARM)=109.890 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=7.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-12994.013 grad(E)=2.921 E(BOND)=321.664 E(ANGL)=148.181 | | E(DIHE)=660.150 E(IMPR)=88.226 E(VDW )=578.114 E(ELEC)=-14906.874 | | E(HARM)=107.162 E(CDIH)=1.788 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= 0.0004 ----------------------- | Etotal =-13032.952 grad(E)=2.211 E(BOND)=307.823 E(ANGL)=151.080 | | E(DIHE)=659.654 E(IMPR)=88.521 E(VDW )=576.218 E(ELEC)=-14940.647 | | E(HARM)=115.332 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=7.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-13039.823 grad(E)=3.137 E(BOND)=312.518 E(ANGL)=155.589 | | E(DIHE)=659.368 E(IMPR)=88.903 E(VDW )=575.404 E(ELEC)=-14962.008 | | E(HARM)=120.937 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=7.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-13076.586 grad(E)=3.820 E(BOND)=299.159 E(ANGL)=166.867 | | E(DIHE)=658.349 E(IMPR)=86.987 E(VDW )=579.173 E(ELEC)=-15012.309 | | E(HARM)=135.538 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=7.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-13078.005 grad(E)=3.195 E(BOND)=295.640 E(ANGL)=163.913 | | E(DIHE)=658.500 E(IMPR)=87.186 E(VDW )=578.429 E(ELEC)=-15004.158 | | E(HARM)=132.992 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=7.097 | | 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= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13113.143 grad(E)=3.036 E(BOND)=296.049 E(ANGL)=174.101 | | E(DIHE)=657.662 E(IMPR)=85.693 E(VDW )=586.157 E(ELEC)=-15065.553 | | E(HARM)=143.540 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=7.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-13113.220 grad(E)=2.919 E(BOND)=294.781 E(ANGL)=173.357 | | E(DIHE)=657.697 E(IMPR)=85.745 E(VDW )=585.781 E(ELEC)=-15062.799 | | E(HARM)=143.022 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=7.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14517 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13256.242 grad(E)=3.007 E(BOND)=294.781 E(ANGL)=173.357 | | E(DIHE)=657.697 E(IMPR)=85.745 E(VDW )=585.781 E(ELEC)=-15062.799 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=7.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13265.214 grad(E)=2.437 E(BOND)=290.726 E(ANGL)=171.197 | | E(DIHE)=657.616 E(IMPR)=85.585 E(VDW )=585.288 E(ELEC)=-15064.628 | | E(HARM)=0.005 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=7.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-13280.570 grad(E)=2.338 E(BOND)=292.003 E(ANGL)=164.745 | | E(DIHE)=657.317 E(IMPR)=85.033 E(VDW )=583.459 E(ELEC)=-15071.698 | | E(HARM)=0.128 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=7.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-13301.390 grad(E)=1.739 E(BOND)=297.731 E(ANGL)=158.693 | | E(DIHE)=656.765 E(IMPR)=84.399 E(VDW )=580.279 E(ELEC)=-15087.698 | | E(HARM)=0.344 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=7.043 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-13305.672 grad(E)=2.454 E(BOND)=309.673 E(ANGL)=156.182 | | E(DIHE)=656.392 E(IMPR)=84.129 E(VDW )=578.192 E(ELEC)=-15098.973 | | E(HARM)=0.614 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=7.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13331.603 grad(E)=2.314 E(BOND)=322.090 E(ANGL)=154.723 | | E(DIHE)=655.274 E(IMPR)=83.991 E(VDW )=573.612 E(ELEC)=-15130.872 | | E(HARM)=1.725 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=6.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-13331.629 grad(E)=2.386 E(BOND)=323.113 E(ANGL)=154.811 | | E(DIHE)=655.240 E(IMPR)=84.005 E(VDW )=573.483 E(ELEC)=-15131.908 | | E(HARM)=1.774 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=6.836 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13360.659 grad(E)=2.273 E(BOND)=321.786 E(ANGL)=159.175 | | E(DIHE)=654.253 E(IMPR)=86.785 E(VDW )=567.302 E(ELEC)=-15161.615 | | E(HARM)=3.846 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=6.614 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13361.679 grad(E)=2.728 E(BOND)=325.279 E(ANGL)=161.366 | | E(DIHE)=654.041 E(IMPR)=87.552 E(VDW )=566.112 E(ELEC)=-15168.326 | | E(HARM)=4.465 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=6.579 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13395.122 grad(E)=2.336 E(BOND)=310.959 E(ANGL)=177.561 | | E(DIHE)=652.746 E(IMPR)=91.829 E(VDW )=561.202 E(ELEC)=-15205.784 | | E(HARM)=8.672 E(CDIH)=1.333 E(NCS )=0.000 E(NOE )=6.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13395.550 grad(E)=2.609 E(BOND)=311.730 E(ANGL)=180.368 | | E(DIHE)=652.587 E(IMPR)=92.454 E(VDW )=560.731 E(ELEC)=-15210.521 | | E(HARM)=9.330 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=6.341 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13419.988 grad(E)=2.770 E(BOND)=305.906 E(ANGL)=200.991 | | E(DIHE)=651.729 E(IMPR)=97.010 E(VDW )=557.671 E(ELEC)=-15257.033 | | E(HARM)=15.581 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=6.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13421.112 grad(E)=2.237 E(BOND)=302.763 E(ANGL)=196.667 | | E(DIHE)=651.873 E(IMPR)=96.170 E(VDW )=558.060 E(ELEC)=-15248.958 | | E(HARM)=14.346 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=6.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13443.416 grad(E)=2.175 E(BOND)=302.871 E(ANGL)=203.506 | | E(DIHE)=651.182 E(IMPR)=98.092 E(VDW )=557.385 E(ELEC)=-15282.915 | | E(HARM)=18.792 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=5.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13444.258 grad(E)=2.633 E(BOND)=306.481 E(ANGL)=205.579 | | E(DIHE)=651.024 E(IMPR)=98.569 E(VDW )=557.314 E(ELEC)=-15290.919 | | E(HARM)=19.969 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=5.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-13477.564 grad(E)=2.304 E(BOND)=306.482 E(ANGL)=207.981 | | E(DIHE)=650.403 E(IMPR)=100.122 E(VDW )=559.781 E(ELEC)=-15336.341 | | E(HARM)=26.700 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=5.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-13485.343 grad(E)=3.551 E(BOND)=318.518 E(ANGL)=213.275 | | E(DIHE)=649.991 E(IMPR)=101.504 E(VDW )=562.155 E(ELEC)=-15371.545 | | E(HARM)=32.887 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=5.387 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-13536.721 grad(E)=2.788 E(BOND)=316.308 E(ANGL)=227.157 | | E(DIHE)=648.917 E(IMPR)=103.409 E(VDW )=570.109 E(ELEC)=-15459.240 | | E(HARM)=49.907 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=5.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13539.929 grad(E)=3.464 E(BOND)=324.077 E(ANGL)=234.715 | | E(DIHE)=648.619 E(IMPR)=104.119 E(VDW )=573.071 E(ELEC)=-15487.700 | | E(HARM)=56.365 E(CDIH)=1.607 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13586.912 grad(E)=3.527 E(BOND)=332.076 E(ANGL)=247.406 | | E(DIHE)=647.362 E(IMPR)=104.723 E(VDW )=585.782 E(ELEC)=-15595.337 | | E(HARM)=83.889 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=5.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13587.282 grad(E)=3.235 E(BOND)=328.241 E(ANGL)=245.781 | | E(DIHE)=647.458 E(IMPR)=104.646 E(VDW )=584.641 E(ELEC)=-15586.506 | | E(HARM)=81.389 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=5.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13631.344 grad(E)=3.232 E(BOND)=336.117 E(ANGL)=238.632 | | E(DIHE)=646.880 E(IMPR)=103.381 E(VDW )=596.838 E(ELEC)=-15666.234 | | E(HARM)=105.822 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=5.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13631.562 grad(E)=3.466 E(BOND)=339.130 E(ANGL)=238.507 | | E(DIHE)=646.840 E(IMPR)=103.308 E(VDW )=597.827 E(ELEC)=-15672.304 | | E(HARM)=107.842 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=5.718 | | 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= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-13683.480 grad(E)=2.877 E(BOND)=350.924 E(ANGL)=227.511 | | E(DIHE)=645.734 E(IMPR)=100.359 E(VDW )=612.618 E(ELEC)=-15768.434 | | E(HARM)=138.971 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=6.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-13684.892 grad(E)=3.347 E(BOND)=359.256 E(ANGL)=227.017 | | E(DIHE)=645.530 E(IMPR)=99.898 E(VDW )=615.738 E(ELEC)=-15787.331 | | E(HARM)=145.653 E(CDIH)=2.738 E(NCS )=0.000 E(NOE )=6.608 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13729.399 grad(E)=3.168 E(BOND)=357.183 E(ANGL)=223.212 | | E(DIHE)=643.857 E(IMPR)=97.937 E(VDW )=633.925 E(ELEC)=-15881.478 | | E(HARM)=185.283 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=7.450 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13729.637 grad(E)=2.960 E(BOND)=355.076 E(ANGL)=222.774 | | E(DIHE)=643.963 E(IMPR)=98.040 E(VDW )=632.605 E(ELEC)=-15875.029 | | E(HARM)=182.383 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=7.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13752.271 grad(E)=3.100 E(BOND)=341.200 E(ANGL)=222.982 | | E(DIHE)=642.636 E(IMPR)=96.445 E(VDW )=647.041 E(ELEC)=-15924.833 | | E(HARM)=211.623 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=7.959 | | 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= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-13755.262 grad(E)=2.236 E(BOND)=338.078 E(ANGL)=221.498 | | E(DIHE)=642.949 E(IMPR)=96.795 E(VDW )=643.226 E(ELEC)=-15912.076 | | E(HARM)=203.865 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=7.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-13771.569 grad(E)=1.766 E(BOND)=327.649 E(ANGL)=221.803 | | E(DIHE)=642.199 E(IMPR)=95.894 E(VDW )=649.303 E(ELEC)=-15933.690 | | E(HARM)=215.446 E(CDIH)=1.948 E(NCS )=0.000 E(NOE )=7.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-13772.010 grad(E)=2.017 E(BOND)=327.733 E(ANGL)=222.262 | | E(DIHE)=642.061 E(IMPR)=95.744 E(VDW )=650.512 E(ELEC)=-15937.892 | | E(HARM)=217.757 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=7.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13787.698 grad(E)=1.909 E(BOND)=322.212 E(ANGL)=224.268 | | E(DIHE)=641.058 E(IMPR)=95.004 E(VDW )=654.674 E(ELEC)=-15962.336 | | E(HARM)=228.214 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=7.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13788.234 grad(E)=2.239 E(BOND)=323.209 E(ANGL)=225.201 | | E(DIHE)=640.842 E(IMPR)=94.870 E(VDW )=655.635 E(ELEC)=-15967.760 | | E(HARM)=230.604 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=7.627 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13808.791 grad(E)=1.864 E(BOND)=320.420 E(ANGL)=226.335 | | E(DIHE)=639.844 E(IMPR)=94.577 E(VDW )=659.738 E(ELEC)=-16002.075 | | E(HARM)=243.552 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=7.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-13810.356 grad(E)=2.319 E(BOND)=323.479 E(ANGL)=227.963 | | E(DIHE)=639.499 E(IMPR)=94.566 E(VDW )=661.346 E(ELEC)=-16014.582 | | E(HARM)=248.479 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=6.908 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13826.125 grad(E)=2.722 E(BOND)=337.651 E(ANGL)=234.227 | | E(DIHE)=638.259 E(IMPR)=95.339 E(VDW )=666.935 E(ELEC)=-16074.582 | | E(HARM)=267.287 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=6.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-13827.559 grad(E)=2.119 E(BOND)=330.749 E(ANGL)=231.933 | | E(DIHE)=638.527 E(IMPR)=95.105 E(VDW )=665.599 E(ELEC)=-16061.118 | | E(HARM)=262.921 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=6.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13843.141 grad(E)=1.851 E(BOND)=339.934 E(ANGL)=236.664 | | E(DIHE)=637.426 E(IMPR)=95.043 E(VDW )=668.938 E(ELEC)=-16104.009 | | E(HARM)=274.524 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=6.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13843.363 grad(E)=2.036 E(BOND)=342.609 E(ANGL)=237.608 | | E(DIHE)=637.280 E(IMPR)=95.055 E(VDW )=669.421 E(ELEC)=-16109.798 | | E(HARM)=276.143 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=6.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13860.169 grad(E)=1.834 E(BOND)=347.700 E(ANGL)=240.331 | | E(DIHE)=636.453 E(IMPR)=94.824 E(VDW )=673.616 E(ELEC)=-16148.467 | | E(HARM)=287.704 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=5.653 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4839 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4839 atoms have been selected out of 4839 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1903 atoms have been selected out of 4839 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53259 -7.39257 -1.46063 velocity [A/ps] : 0.00724 -0.01567 -0.00953 ang. mom. [amu A/ps] : -46126.29543 -15679.32295 -76450.90357 kin. ener. [Kcal/mol] : 0.11248 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53259 -7.39257 -1.46063 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)=-12733.725 E(kin)=1414.148 temperature=98.041 | | Etotal =-14147.873 grad(E)=1.887 E(BOND)=347.700 E(ANGL)=240.331 | | E(DIHE)=636.453 E(IMPR)=94.824 E(VDW )=673.616 E(ELEC)=-16148.467 | | E(HARM)=0.000 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=5.653 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11415.654 E(kin)=1273.046 temperature=88.259 | | Etotal =-12688.700 grad(E)=16.514 E(BOND)=739.025 E(ANGL)=553.551 | | E(DIHE)=638.335 E(IMPR)=113.371 E(VDW )=649.794 E(ELEC)=-15865.684 | | E(HARM)=469.499 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=10.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11901.538 E(kin)=1230.734 temperature=85.325 | | Etotal =-13132.273 grad(E)=13.472 E(BOND)=601.213 E(ANGL)=460.760 | | E(DIHE)=637.348 E(IMPR)=104.713 E(VDW )=708.002 E(ELEC)=-16015.495 | | E(HARM)=358.743 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=9.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=414.761 E(kin)=148.978 temperature=10.328 | | Etotal =333.683 grad(E)=2.387 E(BOND)=78.607 E(ANGL)=70.251 | | E(DIHE)=1.017 E(IMPR)=5.890 E(VDW )=36.644 E(ELEC)=86.989 | | E(HARM)=162.402 E(CDIH)=0.923 E(NCS )=0.000 E(NOE )=1.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11586.634 E(kin)=1437.793 temperature=99.680 | | Etotal =-13024.426 grad(E)=15.731 E(BOND)=592.897 E(ANGL)=539.729 | | E(DIHE)=633.636 E(IMPR)=109.942 E(VDW )=740.737 E(ELEC)=-16104.801 | | E(HARM)=451.281 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=8.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11474.536 E(kin)=1476.580 temperature=102.369 | | Etotal =-12951.116 grad(E)=14.693 E(BOND)=637.470 E(ANGL)=508.165 | | E(DIHE)=634.882 E(IMPR)=116.192 E(VDW )=700.647 E(ELEC)=-16034.716 | | E(HARM)=474.307 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=8.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.234 E(kin)=99.475 temperature=6.896 | | Etotal =115.437 grad(E)=1.569 E(BOND)=65.474 E(ANGL)=54.114 | | E(DIHE)=1.806 E(IMPR)=3.938 E(VDW )=23.576 E(ELEC)=86.344 | | E(HARM)=18.986 E(CDIH)=0.856 E(NCS )=0.000 E(NOE )=0.698 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11688.037 E(kin)=1353.657 temperature=93.847 | | Etotal =-13041.694 grad(E)=14.082 E(BOND)=619.341 E(ANGL)=484.463 | | E(DIHE)=636.115 E(IMPR)=110.452 E(VDW )=704.324 E(ELEC)=-16025.106 | | E(HARM)=416.525 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=8.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=365.091 E(kin)=176.507 temperature=12.237 | | Etotal =265.592 grad(E)=2.110 E(BOND)=74.576 E(ANGL)=67.034 | | E(DIHE)=1.915 E(IMPR)=7.618 E(VDW )=31.029 E(ELEC)=87.198 | | E(HARM)=129.252 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=1.128 | | 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 469454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11588.642 E(kin)=1502.577 temperature=104.172 | | Etotal =-13091.219 grad(E)=13.386 E(BOND)=613.742 E(ANGL)=440.112 | | E(DIHE)=640.080 E(IMPR)=110.412 E(VDW )=684.584 E(ELEC)=-16035.223 | | E(HARM)=445.472 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=6.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11590.383 E(kin)=1444.528 temperature=100.147 | | Etotal =-13034.911 grad(E)=14.291 E(BOND)=626.841 E(ANGL)=498.189 | | E(DIHE)=635.073 E(IMPR)=108.780 E(VDW )=710.122 E(ELEC)=-16061.666 | | E(HARM)=436.104 E(CDIH)=3.715 E(NCS )=0.000 E(NOE )=7.933 | | 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)=11.653 E(kin)=81.837 temperature=5.674 | | Etotal =78.941 grad(E)=1.343 E(BOND)=60.772 E(ANGL)=38.372 | | E(DIHE)=2.693 E(IMPR)=2.973 E(VDW )=19.169 E(ELEC)=34.731 | | E(HARM)=8.063 E(CDIH)=0.577 E(NCS )=0.000 E(NOE )=0.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11655.486 E(kin)=1383.947 temperature=95.947 | | Etotal =-13039.433 grad(E)=14.152 E(BOND)=621.841 E(ANGL)=489.038 | | E(DIHE)=635.768 E(IMPR)=109.895 E(VDW )=706.257 E(ELEC)=-16037.293 | | E(HARM)=423.052 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=8.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=301.704 E(kin)=157.599 temperature=10.926 | | Etotal =221.616 grad(E)=1.892 E(BOND)=70.366 E(ANGL)=59.400 | | E(DIHE)=2.259 E(IMPR)=6.501 E(VDW )=27.782 E(ELEC)=75.948 | | E(HARM)=106.039 E(CDIH)=0.817 E(NCS )=0.000 E(NOE )=1.092 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11657.825 E(kin)=1386.704 temperature=96.139 | | Etotal =-13044.529 grad(E)=14.715 E(BOND)=661.427 E(ANGL)=483.677 | | E(DIHE)=642.195 E(IMPR)=114.538 E(VDW )=723.785 E(ELEC)=-16118.626 | | E(HARM)=432.158 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=13.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11623.439 E(kin)=1452.934 temperature=100.730 | | Etotal =-13076.373 grad(E)=14.273 E(BOND)=617.035 E(ANGL)=482.229 | | E(DIHE)=643.061 E(IMPR)=114.309 E(VDW )=697.211 E(ELEC)=-16079.641 | | E(HARM)=436.007 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=10.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.090 E(kin)=56.002 temperature=3.883 | | Etotal =55.308 grad(E)=0.760 E(BOND)=39.280 E(ANGL)=25.508 | | E(DIHE)=1.289 E(IMPR)=1.785 E(VDW )=21.580 E(ELEC)=41.615 | | E(HARM)=7.003 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=2.345 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11647.474 E(kin)=1401.194 temperature=97.143 | | Etotal =-13048.668 grad(E)=14.182 E(BOND)=620.639 E(ANGL)=487.336 | | E(DIHE)=637.591 E(IMPR)=110.998 E(VDW )=703.995 E(ELEC)=-16047.880 | | E(HARM)=426.291 E(CDIH)=3.480 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=261.826 E(kin)=142.493 temperature=9.879 | | Etotal =194.566 grad(E)=1.683 E(BOND)=64.059 E(ANGL)=53.081 | | E(DIHE)=3.771 E(IMPR)=6.012 E(VDW )=26.658 E(ELEC)=71.381 | | E(HARM)=92.070 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=1.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53165 -7.39173 -1.46538 velocity [A/ps] : -0.02490 -0.01650 -0.00278 ang. mom. [amu A/ps] : 36928.98011 -15159.79987-138001.71950 kin. ener. [Kcal/mol] : 0.26019 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: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1903 atoms have been selected out of 4839 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53165 -7.39173 -1.46538 velocity [A/ps] : 0.03813 0.00179 0.02468 ang. mom. [amu A/ps] : -61695.42637 104191.97563 -30131.93385 kin. ener. [Kcal/mol] : 0.59745 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53165 -7.39173 -1.46538 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)=-10576.051 E(kin)=2900.636 temperature=201.098 | | Etotal =-13476.687 grad(E)=14.455 E(BOND)=661.427 E(ANGL)=483.677 | | E(DIHE)=642.195 E(IMPR)=114.538 E(VDW )=723.785 E(ELEC)=-16118.626 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=13.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8674.192 E(kin)=2713.685 temperature=188.136 | | Etotal =-11387.876 grad(E)=23.865 E(BOND)=1237.234 E(ANGL)=865.299 | | E(DIHE)=639.366 E(IMPR)=125.795 E(VDW )=638.204 E(ELEC)=-15771.647 | | E(HARM)=862.546 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=12.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9411.372 E(kin)=2574.095 temperature=178.459 | | Etotal =-11985.466 grad(E)=21.511 E(BOND)=1043.092 E(ANGL)=758.617 | | E(DIHE)=641.692 E(IMPR)=118.937 E(VDW )=730.869 E(ELEC)=-15977.044 | | E(HARM)=681.921 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=11.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=611.448 E(kin)=181.911 temperature=12.612 | | Etotal =503.779 grad(E)=1.822 E(BOND)=101.722 E(ANGL)=86.300 | | E(DIHE)=1.353 E(IMPR)=5.121 E(VDW )=64.174 E(ELEC)=128.620 | | E(HARM)=292.625 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=1.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8782.833 E(kin)=2896.402 temperature=200.804 | | Etotal =-11679.234 grad(E)=23.758 E(BOND)=1108.758 E(ANGL)=882.654 | | E(DIHE)=631.411 E(IMPR)=127.189 E(VDW )=827.860 E(ELEC)=-16023.704 | | E(HARM)=749.580 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=11.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8694.772 E(kin)=2908.775 temperature=201.662 | | Etotal =-11603.548 grad(E)=23.016 E(BOND)=1135.409 E(ANGL)=849.399 | | E(DIHE)=636.896 E(IMPR)=128.527 E(VDW )=740.232 E(ELEC)=-15917.806 | | E(HARM)=807.749 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=11.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.618 E(kin)=99.846 temperature=6.922 | | Etotal =108.235 grad(E)=1.078 E(BOND)=62.473 E(ANGL)=49.648 | | E(DIHE)=2.223 E(IMPR)=4.584 E(VDW )=57.659 E(ELEC)=98.853 | | E(HARM)=29.417 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=1.563 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9053.072 E(kin)=2741.435 temperature=190.060 | | Etotal =-11794.507 grad(E)=22.264 E(BOND)=1089.250 E(ANGL)=804.008 | | E(DIHE)=639.294 E(IMPR)=123.732 E(VDW )=735.550 E(ELEC)=-15947.425 | | E(HARM)=744.835 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=11.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=562.157 E(kin)=222.560 temperature=15.430 | | Etotal =411.363 grad(E)=1.676 E(BOND)=96.207 E(ANGL)=83.766 | | E(DIHE)=3.022 E(IMPR)=6.827 E(VDW )=61.183 E(ELEC)=118.469 | | E(HARM)=217.268 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=1.669 | | 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 469838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8725.421 E(kin)=2887.765 temperature=200.205 | | Etotal =-11613.186 grad(E)=22.692 E(BOND)=1113.667 E(ANGL)=814.602 | | E(DIHE)=634.277 E(IMPR)=128.536 E(VDW )=733.622 E(ELEC)=-15882.125 | | E(HARM)=826.609 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=14.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8803.582 E(kin)=2873.972 temperature=199.249 | | Etotal =-11677.554 grad(E)=22.760 E(BOND)=1115.126 E(ANGL)=828.436 | | E(DIHE)=632.703 E(IMPR)=125.984 E(VDW )=758.718 E(ELEC)=-15922.151 | | E(HARM)=765.155 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=12.972 | | 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)=35.081 E(kin)=78.265 temperature=5.426 | | Etotal =87.901 grad(E)=0.722 E(BOND)=56.977 E(ANGL)=37.812 | | E(DIHE)=1.350 E(IMPR)=2.739 E(VDW )=28.725 E(ELEC)=51.313 | | E(HARM)=32.861 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=1.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8969.909 E(kin)=2785.614 temperature=193.123 | | Etotal =-11755.523 grad(E)=22.429 E(BOND)=1097.875 E(ANGL)=812.150 | | E(DIHE)=637.097 E(IMPR)=124.483 E(VDW )=743.273 E(ELEC)=-15939.000 | | E(HARM)=751.608 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=12.081 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=474.260 E(kin)=197.402 temperature=13.686 | | Etotal =344.134 grad(E)=1.449 E(BOND)=86.032 E(ANGL)=72.712 | | E(DIHE)=4.044 E(IMPR)=5.891 E(VDW )=53.758 E(ELEC)=101.864 | | E(HARM)=178.667 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=1.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8839.126 E(kin)=2945.539 temperature=204.211 | | Etotal =-11784.665 grad(E)=22.144 E(BOND)=1085.847 E(ANGL)=800.801 | | E(DIHE)=634.825 E(IMPR)=128.038 E(VDW )=757.169 E(ELEC)=-15941.741 | | E(HARM)=734.145 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=11.175 | | 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)=-8759.960 E(kin)=2905.768 temperature=201.453 | | Etotal =-11665.728 grad(E)=22.819 E(BOND)=1120.969 E(ANGL)=834.543 | | E(DIHE)=636.584 E(IMPR)=129.331 E(VDW )=728.595 E(ELEC)=-15913.890 | | E(HARM)=781.470 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=12.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.210 E(kin)=57.286 temperature=3.972 | | Etotal =73.415 grad(E)=0.513 E(BOND)=48.592 E(ANGL)=25.335 | | E(DIHE)=2.637 E(IMPR)=3.637 E(VDW )=30.011 E(ELEC)=31.766 | | E(HARM)=38.111 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=2.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8917.421 E(kin)=2815.653 temperature=195.206 | | Etotal =-11733.074 grad(E)=22.527 E(BOND)=1103.649 E(ANGL)=817.748 | | E(DIHE)=636.969 E(IMPR)=125.695 E(VDW )=739.603 E(ELEC)=-15932.723 | | E(HARM)=759.074 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=12.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=421.143 E(kin)=180.978 temperature=12.547 | | Etotal =302.788 grad(E)=1.292 E(BOND)=79.002 E(ANGL)=64.959 | | E(DIHE)=3.749 E(IMPR)=5.809 E(VDW )=49.325 E(ELEC)=90.292 | | E(HARM)=156.435 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=1.959 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53224 -7.39161 -1.46291 velocity [A/ps] : -0.03988 0.04058 0.01181 ang. mom. [amu A/ps] : 263492.18359 24459.65230 9006.29970 kin. ener. [Kcal/mol] : 0.97629 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: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1903 atoms have been selected out of 4839 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53224 -7.39161 -1.46291 velocity [A/ps] : -0.02212 0.01782 -0.02009 ang. mom. [amu A/ps] : -37445.68255-171173.50440 61998.14020 kin. ener. [Kcal/mol] : 0.34992 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53224 -7.39161 -1.46291 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)=-8022.736 E(kin)=4496.074 temperature=311.707 | | Etotal =-12518.810 grad(E)=21.698 E(BOND)=1085.847 E(ANGL)=800.801 | | E(DIHE)=634.825 E(IMPR)=128.038 E(VDW )=757.169 E(ELEC)=-15941.741 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=11.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5764.584 E(kin)=4163.694 temperature=288.664 | | Etotal =-9928.278 grad(E)=29.293 E(BOND)=1737.511 E(ANGL)=1186.104 | | E(DIHE)=637.578 E(IMPR)=150.278 E(VDW )=642.237 E(ELEC)=-15539.954 | | E(HARM)=1232.278 E(CDIH)=10.882 E(NCS )=0.000 E(NOE )=14.808 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6721.908 E(kin)=3953.987 temperature=274.125 | | Etotal =-10675.894 grad(E)=27.394 E(BOND)=1511.316 E(ANGL)=1078.539 | | E(DIHE)=635.187 E(IMPR)=131.928 E(VDW )=734.945 E(ELEC)=-15734.215 | | E(HARM)=944.503 E(CDIH)=7.314 E(NCS )=0.000 E(NOE )=14.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=764.353 E(kin)=201.936 temperature=14.000 | | Etotal =679.370 grad(E)=1.650 E(BOND)=125.383 E(ANGL)=97.466 | | E(DIHE)=1.695 E(IMPR)=8.769 E(VDW )=71.296 E(ELEC)=162.112 | | E(HARM)=406.774 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=1.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5855.586 E(kin)=4349.826 temperature=301.568 | | Etotal =-10205.412 grad(E)=29.719 E(BOND)=1603.610 E(ANGL)=1246.358 | | E(DIHE)=640.450 E(IMPR)=141.057 E(VDW )=814.984 E(ELEC)=-15732.430 | | E(HARM)=1062.510 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=13.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5754.515 E(kin)=4348.547 temperature=301.479 | | Etotal =-10103.062 grad(E)=29.075 E(BOND)=1651.145 E(ANGL)=1182.292 | | E(DIHE)=641.059 E(IMPR)=146.683 E(VDW )=722.597 E(ELEC)=-15611.001 | | E(HARM)=1139.963 E(CDIH)=9.328 E(NCS )=0.000 E(NOE )=14.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.964 E(kin)=94.479 temperature=6.550 | | Etotal =113.001 grad(E)=0.773 E(BOND)=69.881 E(ANGL)=59.021 | | E(DIHE)=3.111 E(IMPR)=3.544 E(VDW )=39.518 E(ELEC)=70.889 | | E(HARM)=35.656 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=1.104 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6238.211 E(kin)=4151.267 temperature=287.802 | | Etotal =-10389.478 grad(E)=28.234 E(BOND)=1581.230 E(ANGL)=1130.416 | | E(DIHE)=638.123 E(IMPR)=139.306 E(VDW )=728.771 E(ELEC)=-15672.608 | | E(HARM)=1042.233 E(CDIH)=8.321 E(NCS )=0.000 E(NOE )=14.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=726.244 E(kin)=252.530 temperature=17.508 | | Etotal =564.969 grad(E)=1.539 E(BOND)=123.248 E(ANGL)=95.827 | | E(DIHE)=3.860 E(IMPR)=9.958 E(VDW )=57.970 E(ELEC)=139.457 | | E(HARM)=304.827 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=1.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5823.443 E(kin)=4296.855 temperature=297.896 | | Etotal =-10120.299 grad(E)=28.885 E(BOND)=1626.735 E(ANGL)=1188.305 | | E(DIHE)=647.123 E(IMPR)=142.608 E(VDW )=700.100 E(ELEC)=-15552.023 | | E(HARM)=1104.939 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=17.108 | | 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)=-5869.253 E(kin)=4319.152 temperature=299.441 | | Etotal =-10188.405 grad(E)=28.901 E(BOND)=1630.581 E(ANGL)=1176.094 | | E(DIHE)=643.527 E(IMPR)=137.181 E(VDW )=781.708 E(ELEC)=-15636.604 | | E(HARM)=1056.872 E(CDIH)=6.709 E(NCS )=0.000 E(NOE )=15.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.093 E(kin)=84.472 temperature=5.856 | | Etotal =88.964 grad(E)=0.826 E(BOND)=55.461 E(ANGL)=48.527 | | E(DIHE)=2.789 E(IMPR)=3.524 E(VDW )=51.735 E(ELEC)=61.222 | | E(HARM)=25.309 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=2.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6115.225 E(kin)=4207.229 temperature=291.682 | | Etotal =-10322.454 grad(E)=28.456 E(BOND)=1597.681 E(ANGL)=1145.642 | | E(DIHE)=639.924 E(IMPR)=138.597 E(VDW )=746.417 E(ELEC)=-15660.606 | | E(HARM)=1047.113 E(CDIH)=7.783 E(NCS )=0.000 E(NOE )=14.996 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=618.114 E(kin)=226.178 temperature=15.681 | | Etotal =473.726 grad(E)=1.380 E(BOND)=108.136 E(ANGL)=85.852 | | E(DIHE)=4.361 E(IMPR)=8.441 E(VDW )=61.280 E(ELEC)=120.428 | | E(HARM)=249.414 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=1.714 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5912.844 E(kin)=4488.343 temperature=311.171 | | Etotal =-10401.187 grad(E)=27.578 E(BOND)=1574.703 E(ANGL)=1096.172 | | E(DIHE)=645.374 E(IMPR)=134.254 E(VDW )=719.022 E(ELEC)=-15618.125 | | E(HARM)=1026.256 E(CDIH)=7.489 E(NCS )=0.000 E(NOE )=13.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5845.325 E(kin)=4346.903 temperature=301.365 | | Etotal =-10192.228 grad(E)=28.865 E(BOND)=1625.472 E(ANGL)=1160.285 | | E(DIHE)=648.351 E(IMPR)=142.082 E(VDW )=711.389 E(ELEC)=-15592.744 | | E(HARM)=1093.084 E(CDIH)=7.099 E(NCS )=0.000 E(NOE )=12.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.350 E(kin)=76.760 temperature=5.322 | | Etotal =84.681 grad(E)=0.718 E(BOND)=52.335 E(ANGL)=47.608 | | E(DIHE)=3.085 E(IMPR)=3.128 E(VDW )=25.895 E(ELEC)=40.071 | | E(HARM)=30.494 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=2.262 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6047.750 E(kin)=4242.147 temperature=294.103 | | Etotal =-10289.898 grad(E)=28.558 E(BOND)=1604.629 E(ANGL)=1149.302 | | E(DIHE)=642.031 E(IMPR)=139.468 E(VDW )=737.660 E(ELEC)=-15643.641 | | E(HARM)=1058.605 E(CDIH)=7.612 E(NCS )=0.000 E(NOE )=14.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=548.082 E(kin)=208.562 temperature=14.459 | | Etotal =416.275 grad(E)=1.260 E(BOND)=97.977 E(ANGL)=78.324 | | E(DIHE)=5.473 E(IMPR)=7.626 E(VDW )=56.693 E(ELEC)=110.191 | | E(HARM)=217.450 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=2.104 | | 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] : 26.52632 -7.39290 -1.46322 velocity [A/ps] : -0.04209 0.03317 -0.03831 ang. mom. [amu A/ps] : 59773.80083 152902.08034 133718.90642 kin. ener. [Kcal/mol] : 1.25481 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: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1903 atoms have been selected out of 4839 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.52632 -7.39290 -1.46322 velocity [A/ps] : 0.02060 0.01201 0.03829 ang. mom. [amu A/ps] :-123895.24401 -7241.80739 5417.87856 kin. ener. [Kcal/mol] : 0.58820 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.52632 -7.39290 -1.46322 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)=-5723.818 E(kin)=5703.625 temperature=395.425 | | Etotal =-11427.442 grad(E)=27.143 E(BOND)=1574.703 E(ANGL)=1096.172 | | E(DIHE)=645.374 E(IMPR)=134.254 E(VDW )=719.022 E(ELEC)=-15618.125 | | E(HARM)=0.000 E(CDIH)=7.489 E(NCS )=0.000 E(NOE )=13.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2761.511 E(kin)=5633.365 temperature=390.554 | | Etotal =-8394.876 grad(E)=34.103 E(BOND)=2228.938 E(ANGL)=1562.696 | | E(DIHE)=647.226 E(IMPR)=168.273 E(VDW )=614.731 E(ELEC)=-15208.203 | | E(HARM)=1571.081 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=15.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4006.717 E(kin)=5285.295 temperature=366.423 | | Etotal =-9292.013 grad(E)=32.155 E(BOND)=1972.169 E(ANGL)=1421.104 | | E(DIHE)=643.313 E(IMPR)=145.665 E(VDW )=696.909 E(ELEC)=-15405.335 | | E(HARM)=1203.332 E(CDIH)=8.820 E(NCS )=0.000 E(NOE )=22.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=972.849 E(kin)=238.766 temperature=16.553 | | Etotal =850.265 grad(E)=1.766 E(BOND)=152.048 E(ANGL)=121.255 | | E(DIHE)=4.175 E(IMPR)=10.899 E(VDW )=55.108 E(ELEC)=146.321 | | E(HARM)=527.795 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=3.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2852.907 E(kin)=5722.445 temperature=396.730 | | Etotal =-8575.352 grad(E)=34.927 E(BOND)=2164.982 E(ANGL)=1673.823 | | E(DIHE)=638.622 E(IMPR)=153.546 E(VDW )=831.983 E(ELEC)=-15471.432 | | E(HARM)=1401.365 E(CDIH)=11.774 E(NCS )=0.000 E(NOE )=19.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2785.648 E(kin)=5789.326 temperature=401.367 | | Etotal =-8574.974 grad(E)=34.022 E(BOND)=2153.056 E(ANGL)=1545.263 | | E(DIHE)=642.412 E(IMPR)=160.208 E(VDW )=682.981 E(ELEC)=-15220.163 | | E(HARM)=1431.286 E(CDIH)=9.859 E(NCS )=0.000 E(NOE )=20.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.089 E(kin)=106.679 temperature=7.396 | | Etotal =113.722 grad(E)=1.005 E(BOND)=66.037 E(ANGL)=72.593 | | E(DIHE)=2.472 E(IMPR)=7.073 E(VDW )=90.664 E(ELEC)=109.205 | | E(HARM)=39.797 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=1.959 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3396.183 E(kin)=5537.310 temperature=383.895 | | Etotal =-8933.493 grad(E)=33.088 E(BOND)=2062.612 E(ANGL)=1483.183 | | E(DIHE)=642.862 E(IMPR)=152.936 E(VDW )=689.945 E(ELEC)=-15312.749 | | E(HARM)=1317.309 E(CDIH)=9.339 E(NCS )=0.000 E(NOE )=21.069 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=920.121 E(kin)=312.580 temperature=21.671 | | Etotal =704.612 grad(E)=1.713 E(BOND)=148.053 E(ANGL)=117.644 | | E(DIHE)=3.460 E(IMPR)=11.717 E(VDW )=75.346 E(ELEC)=158.871 | | E(HARM)=391.237 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=3.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2955.155 E(kin)=5730.133 temperature=397.263 | | Etotal =-8685.289 grad(E)=33.667 E(BOND)=2141.115 E(ANGL)=1504.226 | | E(DIHE)=644.973 E(IMPR)=149.951 E(VDW )=705.991 E(ELEC)=-15254.313 | | E(HARM)=1395.682 E(CDIH)=8.439 E(NCS )=0.000 E(NOE )=18.647 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2964.170 E(kin)=5784.691 temperature=401.046 | | Etotal =-8748.861 grad(E)=33.668 E(BOND)=2120.572 E(ANGL)=1521.561 | | E(DIHE)=636.425 E(IMPR)=150.585 E(VDW )=757.409 E(ELEC)=-15319.621 | | E(HARM)=1357.118 E(CDIH)=11.039 E(NCS )=0.000 E(NOE )=16.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.497 E(kin)=81.035 temperature=5.618 | | Etotal =79.914 grad(E)=0.683 E(BOND)=45.283 E(ANGL)=61.347 | | E(DIHE)=2.521 E(IMPR)=4.031 E(VDW )=47.090 E(ELEC)=55.990 | | E(HARM)=26.271 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=2.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3252.179 E(kin)=5619.771 temperature=389.612 | | Etotal =-8871.949 grad(E)=33.282 E(BOND)=2081.932 E(ANGL)=1495.976 | | E(DIHE)=640.717 E(IMPR)=152.152 E(VDW )=712.433 E(ELEC)=-15315.039 | | E(HARM)=1330.578 E(CDIH)=9.906 E(NCS )=0.000 E(NOE )=19.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=778.832 E(kin)=284.475 temperature=19.722 | | Etotal =583.686 grad(E)=1.479 E(BOND)=126.662 E(ANGL)=103.964 | | E(DIHE)=4.394 E(IMPR)=9.908 E(VDW )=74.399 E(ELEC)=133.724 | | E(HARM)=320.354 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=3.862 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3004.701 E(kin)=5960.158 temperature=413.210 | | Etotal =-8964.858 grad(E)=32.484 E(BOND)=2000.518 E(ANGL)=1445.243 | | E(DIHE)=654.028 E(IMPR)=153.584 E(VDW )=783.532 E(ELEC)=-15338.544 | | E(HARM)=1302.515 E(CDIH)=9.063 E(NCS )=0.000 E(NOE )=25.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2943.690 E(kin)=5783.088 temperature=400.934 | | Etotal =-8726.777 grad(E)=33.667 E(BOND)=2113.155 E(ANGL)=1516.143 | | E(DIHE)=652.480 E(IMPR)=159.714 E(VDW )=702.618 E(ELEC)=-15286.995 | | E(HARM)=1384.701 E(CDIH)=9.916 E(NCS )=0.000 E(NOE )=21.491 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.586 E(kin)=84.521 temperature=5.860 | | Etotal =93.782 grad(E)=0.780 E(BOND)=64.255 E(ANGL)=56.299 | | E(DIHE)=2.458 E(IMPR)=4.600 E(VDW )=41.313 E(ELEC)=50.903 | | E(HARM)=46.851 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=4.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3175.056 E(kin)=5660.600 temperature=392.442 | | Etotal =-8835.656 grad(E)=33.378 E(BOND)=2089.738 E(ANGL)=1501.018 | | E(DIHE)=643.657 E(IMPR)=154.043 E(VDW )=709.979 E(ELEC)=-15308.028 | | E(HARM)=1344.109 E(CDIH)=9.908 E(NCS )=0.000 E(NOE )=19.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=687.737 E(kin)=259.772 temperature=18.010 | | Etotal =511.534 grad(E)=1.349 E(BOND)=115.097 E(ANGL)=94.737 | | E(DIHE)=6.476 E(IMPR)=9.468 E(VDW )=67.795 E(ELEC)=119.192 | | E(HARM)=279.406 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=4.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.52668 -7.38025 -1.46331 velocity [A/ps] : -0.02421 0.02894 -0.02977 ang. mom. [amu A/ps] : 27663.25560 23894.75495 46393.25099 kin. ener. [Kcal/mol] : 0.66800 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: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1903 atoms have been selected out of 4839 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.52668 -7.38025 -1.46331 velocity [A/ps] : -0.02526 -0.01037 0.00370 ang. mom. [amu A/ps] :-187694.51238-131194.60543 -58170.75231 kin. ener. [Kcal/mol] : 0.21959 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.52668 -7.38025 -1.46331 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)=-3015.767 E(kin)=7251.606 temperature=502.745 | | Etotal =-10267.373 grad(E)=31.993 E(BOND)=2000.518 E(ANGL)=1445.243 | | E(DIHE)=654.028 E(IMPR)=153.584 E(VDW )=783.532 E(ELEC)=-15338.544 | | E(HARM)=0.000 E(CDIH)=9.063 E(NCS )=0.000 E(NOE )=25.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=234.850 E(kin)=7066.981 temperature=489.945 | | Etotal =-6832.131 grad(E)=38.318 E(BOND)=2654.682 E(ANGL)=1935.741 | | E(DIHE)=672.652 E(IMPR)=184.976 E(VDW )=580.362 E(ELEC)=-14771.869 | | E(HARM)=1885.814 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=21.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1220.872 E(kin)=6677.114 temperature=462.916 | | Etotal =-7897.986 grad(E)=36.384 E(BOND)=2410.348 E(ANGL)=1768.230 | | E(DIHE)=662.502 E(IMPR)=165.656 E(VDW )=721.940 E(ELEC)=-15100.920 | | E(HARM)=1440.877 E(CDIH)=8.939 E(NCS )=0.000 E(NOE )=24.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1108.892 E(kin)=257.644 temperature=17.862 | | Etotal =1021.671 grad(E)=1.621 E(BOND)=174.376 E(ANGL)=137.801 | | E(DIHE)=6.591 E(IMPR)=12.692 E(VDW )=92.803 E(ELEC)=192.298 | | E(HARM)=639.886 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=3.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=188.369 E(kin)=7219.254 temperature=500.502 | | Etotal =-7030.885 grad(E)=38.804 E(BOND)=2643.693 E(ANGL)=1975.823 | | E(DIHE)=652.233 E(IMPR)=177.456 E(VDW )=800.048 E(ELEC)=-14987.072 | | E(HARM)=1670.194 E(CDIH)=9.850 E(NCS )=0.000 E(NOE )=26.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=227.813 E(kin)=7224.960 temperature=500.898 | | Etotal =-6997.147 grad(E)=38.345 E(BOND)=2642.124 E(ANGL)=1942.500 | | E(DIHE)=664.489 E(IMPR)=190.107 E(VDW )=653.983 E(ELEC)=-14832.922 | | E(HARM)=1714.315 E(CDIH)=10.738 E(NCS )=0.000 E(NOE )=17.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.569 E(kin)=78.560 temperature=5.446 | | Etotal =92.087 grad(E)=0.502 E(BOND)=71.647 E(ANGL)=58.949 | | E(DIHE)=5.562 E(IMPR)=7.511 E(VDW )=64.354 E(ELEC)=64.118 | | E(HARM)=52.539 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=3.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-496.530 E(kin)=6951.037 temperature=481.907 | | Etotal =-7447.567 grad(E)=37.364 E(BOND)=2526.236 E(ANGL)=1855.365 | | E(DIHE)=663.495 E(IMPR)=177.882 E(VDW )=687.962 E(ELEC)=-14966.921 | | E(HARM)=1577.596 E(CDIH)=9.838 E(NCS )=0.000 E(NOE )=20.980 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1068.093 E(kin)=333.631 temperature=23.130 | | Etotal =853.829 grad(E)=1.550 E(BOND)=176.636 E(ANGL)=137.202 | | E(DIHE)=6.178 E(IMPR)=16.069 E(VDW )=86.784 E(ELEC)=196.216 | | E(HARM)=474.130 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=5.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=22.522 E(kin)=7152.501 temperature=495.874 | | Etotal =-7129.979 grad(E)=38.632 E(BOND)=2643.839 E(ANGL)=1863.054 | | E(DIHE)=644.073 E(IMPR)=163.617 E(VDW )=669.657 E(ELEC)=-14851.577 | | E(HARM)=1700.995 E(CDIH)=7.593 E(NCS )=0.000 E(NOE )=28.770 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=35.205 E(kin)=7237.157 temperature=501.743 | | Etotal =-7201.952 grad(E)=38.138 E(BOND)=2609.815 E(ANGL)=1890.670 | | E(DIHE)=646.256 E(IMPR)=168.902 E(VDW )=773.642 E(ELEC)=-14966.148 | | E(HARM)=1638.724 E(CDIH)=10.624 E(NCS )=0.000 E(NOE )=25.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.842 E(kin)=65.266 temperature=4.525 | | Etotal =60.865 grad(E)=0.396 E(BOND)=39.401 E(ANGL)=45.614 | | E(DIHE)=2.445 E(IMPR)=8.563 E(VDW )=49.883 E(ELEC)=33.289 | | E(HARM)=41.761 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=5.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-319.285 E(kin)=7046.410 temperature=488.519 | | Etotal =-7365.695 grad(E)=37.622 E(BOND)=2554.096 E(ANGL)=1867.133 | | E(DIHE)=657.749 E(IMPR)=174.889 E(VDW )=716.522 E(ELEC)=-14966.663 | | E(HARM)=1597.972 E(CDIH)=10.100 E(NCS )=0.000 E(NOE )=22.508 | | 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 150 steps ----------------------- | E(kin)+E(total)=908.038 E(kin)=306.298 temperature=21.235 | | Etotal =707.571 grad(E)=1.337 E(BOND)=151.228 E(ANGL)=116.276 | | E(DIHE)=9.669 E(IMPR)=14.646 E(VDW )=86.497 E(ELEC)=161.359 | | E(HARM)=388.945 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=5.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=104.358 E(kin)=7278.102 temperature=504.582 | | Etotal =-7173.744 grad(E)=37.805 E(BOND)=2568.852 E(ANGL)=1850.425 | | E(DIHE)=649.960 E(IMPR)=169.968 E(VDW )=750.822 E(ELEC)=-14883.958 | | E(HARM)=1687.607 E(CDIH)=9.855 E(NCS )=0.000 E(NOE )=22.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=56.567 E(kin)=7199.733 temperature=499.149 | | Etotal =-7143.167 grad(E)=38.162 E(BOND)=2601.938 E(ANGL)=1867.733 | | E(DIHE)=648.896 E(IMPR)=169.516 E(VDW )=665.891 E(ELEC)=-14855.253 | | E(HARM)=1722.782 E(CDIH)=12.621 E(NCS )=0.000 E(NOE )=22.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.817 E(kin)=58.301 temperature=4.042 | | Etotal =62.386 grad(E)=0.435 E(BOND)=56.108 E(ANGL)=58.402 | | E(DIHE)=3.867 E(IMPR)=7.073 E(VDW )=45.264 E(ELEC)=74.974 | | E(HARM)=17.443 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=3.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-225.322 E(kin)=7084.741 temperature=491.176 | | Etotal =-7310.063 grad(E)=37.757 E(BOND)=2566.056 E(ANGL)=1867.283 | | E(DIHE)=655.536 E(IMPR)=173.545 E(VDW )=703.864 E(ELEC)=-14938.811 | | E(HARM)=1629.174 E(CDIH)=10.730 E(NCS )=0.000 E(NOE )=22.558 | | 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)=803.130 E(kin)=274.993 temperature=19.065 | | Etotal =621.088 grad(E)=1.201 E(BOND)=135.531 E(ANGL)=104.847 | | E(DIHE)=9.410 E(IMPR)=13.372 E(VDW )=81.266 E(ELEC)=152.512 | | E(HARM)=341.255 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=5.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : 0.02332 -0.03476 -0.01182 ang. mom. [amu A/ps] : 32719.34124-172394.56280 -74856.73632 kin. ener. [Kcal/mol] : 0.54697 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: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4839 SELRPN: 0 atoms have been selected out of 4839 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : -0.06659 -0.00352 0.02672 ang. mom. [amu A/ps] : 100257.26478 -31175.34517 -48028.11237 kin. ener. [Kcal/mol] : 1.49223 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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 12559 exclusions, 4287 interactions(1-4) and 8272 GB exclusions NBONDS: found 470443 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)=-307.115 E(kin)=7254.315 temperature=502.933 | | Etotal =-7561.430 grad(E)=37.353 E(BOND)=2568.852 E(ANGL)=1850.425 | | E(DIHE)=1949.881 E(IMPR)=169.968 E(VDW )=750.822 E(ELEC)=-14883.958 | | E(HARM)=0.000 E(CDIH)=9.855 E(NCS )=0.000 E(NOE )=22.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-254.184 E(kin)=7220.203 temperature=500.568 | | Etotal =-7474.387 grad(E)=37.688 E(BOND)=2463.214 E(ANGL)=2068.872 | | E(DIHE)=1638.903 E(IMPR)=200.646 E(VDW )=460.400 E(ELEC)=-14366.373 | | E(HARM)=0.000 E(CDIH)=15.871 E(NCS )=0.000 E(NOE )=44.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-266.262 E(kin)=7205.342 temperature=499.538 | | Etotal =-7471.604 grad(E)=37.294 E(BOND)=2496.781 E(ANGL)=1971.011 | | E(DIHE)=1781.184 E(IMPR)=184.958 E(VDW )=672.862 E(ELEC)=-14618.436 | | E(HARM)=0.000 E(CDIH)=14.047 E(NCS )=0.000 E(NOE )=25.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.426 E(kin)=85.787 temperature=5.948 | | Etotal =103.011 grad(E)=0.395 E(BOND)=59.819 E(ANGL)=66.804 | | E(DIHE)=82.551 E(IMPR)=9.093 E(VDW )=120.012 E(ELEC)=195.864 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=6.537 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-540.280 E(kin)=7228.615 temperature=501.151 | | Etotal =-7768.895 grad(E)=37.480 E(BOND)=2402.167 E(ANGL)=2157.233 | | E(DIHE)=1584.814 E(IMPR)=219.792 E(VDW )=425.347 E(ELEC)=-14619.337 | | E(HARM)=0.000 E(CDIH)=14.656 E(NCS )=0.000 E(NOE )=46.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-468.211 E(kin)=7248.781 temperature=502.549 | | Etotal =-7716.992 grad(E)=37.011 E(BOND)=2448.704 E(ANGL)=2095.546 | | E(DIHE)=1600.281 E(IMPR)=209.132 E(VDW )=440.213 E(ELEC)=-14564.561 | | E(HARM)=0.000 E(CDIH)=15.278 E(NCS )=0.000 E(NOE )=38.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.213 E(kin)=70.894 temperature=4.915 | | Etotal =87.359 grad(E)=0.344 E(BOND)=59.521 E(ANGL)=47.964 | | E(DIHE)=17.327 E(IMPR)=12.010 E(VDW )=28.977 E(ELEC)=68.134 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=5.212 | | 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)=-367.236 E(kin)=7227.061 temperature=501.043 | | Etotal =-7594.298 grad(E)=37.152 E(BOND)=2472.742 E(ANGL)=2033.279 | | E(DIHE)=1690.733 E(IMPR)=197.045 E(VDW )=556.537 E(ELEC)=-14591.499 | | E(HARM)=0.000 E(CDIH)=14.662 E(NCS )=0.000 E(NOE )=32.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.402 E(kin)=81.636 temperature=5.660 | | Etotal =155.484 grad(E)=0.396 E(BOND)=64.330 E(ANGL)=85.199 | | E(DIHE)=108.347 E(IMPR)=16.111 E(VDW )=145.439 E(ELEC)=149.091 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=8.577 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-735.040 E(kin)=7313.570 temperature=507.041 | | Etotal =-8048.609 grad(E)=36.975 E(BOND)=2327.830 E(ANGL)=2127.089 | | E(DIHE)=1583.702 E(IMPR)=210.644 E(VDW )=535.321 E(ELEC)=-14862.561 | | E(HARM)=0.000 E(CDIH)=7.779 E(NCS )=0.000 E(NOE )=21.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-707.310 E(kin)=7237.508 temperature=501.768 | | Etotal =-7944.819 grad(E)=36.767 E(BOND)=2418.072 E(ANGL)=2075.579 | | E(DIHE)=1589.441 E(IMPR)=212.747 E(VDW )=440.903 E(ELEC)=-14730.790 | | E(HARM)=0.000 E(CDIH)=13.994 E(NCS )=0.000 E(NOE )=35.235 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.205 E(kin)=68.217 temperature=4.729 | | Etotal =62.060 grad(E)=0.379 E(BOND)=51.742 E(ANGL)=38.889 | | E(DIHE)=13.125 E(IMPR)=5.853 E(VDW )=43.617 E(ELEC)=51.873 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=8.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-480.594 E(kin)=7230.544 temperature=501.285 | | Etotal =-7711.138 grad(E)=37.024 E(BOND)=2454.519 E(ANGL)=2047.379 | | E(DIHE)=1656.969 E(IMPR)=202.279 E(VDW )=517.993 E(ELEC)=-14637.929 | | E(HARM)=0.000 E(CDIH)=14.440 E(NCS )=0.000 E(NOE )=33.213 | | 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 150 steps ----------------------- | E(kin)+E(total)=194.005 E(kin)=77.578 temperature=5.378 | | Etotal =211.433 grad(E)=0.431 E(BOND)=65.693 E(ANGL)=75.769 | | E(DIHE)=100.814 E(IMPR)=15.468 E(VDW )=133.069 E(ELEC)=141.518 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=8.824 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 479604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1097.203 E(kin)=7191.145 temperature=498.553 | | Etotal =-8288.348 grad(E)=36.468 E(BOND)=2375.792 E(ANGL)=2113.414 | | E(DIHE)=1539.888 E(IMPR)=218.959 E(VDW )=484.677 E(ELEC)=-15062.894 | | E(HARM)=0.000 E(CDIH)=16.392 E(NCS )=0.000 E(NOE )=25.425 | | 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)=-930.613 E(kin)=7253.951 temperature=502.907 | | Etotal =-8184.564 grad(E)=36.487 E(BOND)=2389.438 E(ANGL)=2068.590 | | E(DIHE)=1561.214 E(IMPR)=219.613 E(VDW )=493.453 E(ELEC)=-14962.739 | | E(HARM)=0.000 E(CDIH)=12.759 E(NCS )=0.000 E(NOE )=33.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.144 E(kin)=65.893 temperature=4.568 | | Etotal =119.338 grad(E)=0.521 E(BOND)=57.967 E(ANGL)=45.215 | | E(DIHE)=13.099 E(IMPR)=5.962 E(VDW )=46.047 E(ELEC)=40.489 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=3.669 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-593.099 E(kin)=7236.395 temperature=501.690 | | Etotal =-7829.494 grad(E)=36.890 E(BOND)=2438.249 E(ANGL)=2052.682 | | E(DIHE)=1633.030 E(IMPR)=206.613 E(VDW )=511.858 E(ELEC)=-14719.132 | | E(HARM)=0.000 E(CDIH)=14.019 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=262.217 E(kin)=75.511 temperature=5.235 | | Etotal =281.270 grad(E)=0.511 E(BOND)=69.792 E(ANGL)=70.009 | | E(DIHE)=96.874 E(IMPR)=15.642 E(VDW )=117.998 E(ELEC)=187.648 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=7.859 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1223.240 E(kin)=7212.593 temperature=500.040 | | Etotal =-8435.833 grad(E)=35.963 E(BOND)=2329.300 E(ANGL)=2031.082 | | E(DIHE)=1581.102 E(IMPR)=235.182 E(VDW )=587.538 E(ELEC)=-15248.822 | | E(HARM)=0.000 E(CDIH)=15.650 E(NCS )=0.000 E(NOE )=33.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1142.944 E(kin)=7226.546 temperature=501.008 | | Etotal =-8369.490 grad(E)=36.245 E(BOND)=2365.766 E(ANGL)=2056.126 | | E(DIHE)=1560.256 E(IMPR)=224.463 E(VDW )=551.552 E(ELEC)=-15173.763 | | E(HARM)=0.000 E(CDIH)=17.198 E(NCS )=0.000 E(NOE )=28.912 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.698 E(kin)=48.048 temperature=3.331 | | Etotal =61.285 grad(E)=0.311 E(BOND)=45.196 E(ANGL)=34.742 | | E(DIHE)=12.887 E(IMPR)=5.046 E(VDW )=24.852 E(ELEC)=42.274 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=7.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-703.068 E(kin)=7234.426 temperature=501.554 | | Etotal =-7937.493 grad(E)=36.761 E(BOND)=2423.752 E(ANGL)=2053.371 | | E(DIHE)=1618.475 E(IMPR)=210.183 E(VDW )=519.797 E(ELEC)=-14810.058 | | E(HARM)=0.000 E(CDIH)=14.655 E(NCS )=0.000 E(NOE )=32.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=321.879 E(kin)=70.985 temperature=4.921 | | Etotal =332.711 grad(E)=0.543 E(BOND)=71.734 E(ANGL)=64.531 | | E(DIHE)=91.588 E(IMPR)=15.868 E(VDW )=107.305 E(ELEC)=248.188 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=7.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1298.601 E(kin)=7224.818 temperature=500.888 | | Etotal =-8523.418 grad(E)=35.939 E(BOND)=2401.363 E(ANGL)=2023.644 | | E(DIHE)=1553.160 E(IMPR)=214.367 E(VDW )=592.595 E(ELEC)=-15368.588 | | E(HARM)=0.000 E(CDIH)=19.852 E(NCS )=0.000 E(NOE )=40.188 | | 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)=-1240.570 E(kin)=7221.495 temperature=500.657 | | Etotal =-8462.065 grad(E)=36.201 E(BOND)=2359.563 E(ANGL)=2049.070 | | E(DIHE)=1561.827 E(IMPR)=229.475 E(VDW )=573.556 E(ELEC)=-15295.342 | | E(HARM)=0.000 E(CDIH)=17.473 E(NCS )=0.000 E(NOE )=42.312 | | 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 50 steps ----------------------- | E(kin)+E(total)=55.539 E(kin)=56.584 temperature=3.923 | | Etotal =80.365 grad(E)=0.420 E(BOND)=39.710 E(ANGL)=33.572 | | E(DIHE)=5.784 E(IMPR)=7.778 E(VDW )=25.202 E(ELEC)=38.528 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=6.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-792.652 E(kin)=7232.271 temperature=501.404 | | Etotal =-8024.922 grad(E)=36.668 E(BOND)=2413.054 E(ANGL)=2052.654 | | E(DIHE)=1609.034 E(IMPR)=213.398 E(VDW )=528.757 E(ELEC)=-14890.938 | | E(HARM)=0.000 E(CDIH)=15.125 E(NCS )=0.000 E(NOE )=33.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=356.341 E(kin)=68.963 temperature=4.781 | | Etotal =362.688 grad(E)=0.564 E(BOND)=71.577 E(ANGL)=60.503 | | E(DIHE)=86.264 E(IMPR)=16.481 E(VDW )=100.512 E(ELEC)=290.322 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=8.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1497.582 E(kin)=7252.851 temperature=502.831 | | Etotal =-8750.433 grad(E)=35.818 E(BOND)=2405.106 E(ANGL)=2011.854 | | E(DIHE)=1541.881 E(IMPR)=247.789 E(VDW )=529.346 E(ELEC)=-15537.947 | | E(HARM)=0.000 E(CDIH)=19.221 E(NCS )=0.000 E(NOE )=32.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1413.231 E(kin)=7237.024 temperature=501.734 | | Etotal =-8650.255 grad(E)=36.061 E(BOND)=2345.147 E(ANGL)=2054.017 | | E(DIHE)=1544.574 E(IMPR)=240.000 E(VDW )=552.738 E(ELEC)=-15439.302 | | E(HARM)=0.000 E(CDIH)=19.237 E(NCS )=0.000 E(NOE )=33.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.286 E(kin)=50.360 temperature=3.491 | | Etotal =70.338 grad(E)=0.355 E(BOND)=48.286 E(ANGL)=34.693 | | E(DIHE)=6.966 E(IMPR)=10.864 E(VDW )=26.986 E(ELEC)=55.386 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=4.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-881.306 E(kin)=7232.950 temperature=501.452 | | Etotal =-8114.255 grad(E)=36.581 E(BOND)=2403.353 E(ANGL)=2052.848 | | E(DIHE)=1599.825 E(IMPR)=217.198 E(VDW )=532.182 E(ELEC)=-14969.276 | | E(HARM)=0.000 E(CDIH)=15.712 E(NCS )=0.000 E(NOE )=33.901 | | 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 350 steps ----------------------- | E(kin)+E(total)=395.599 E(kin)=66.645 temperature=4.620 | | Etotal =401.672 grad(E)=0.580 E(BOND)=72.726 E(ANGL)=57.531 | | E(DIHE)=83.031 E(IMPR)=18.339 E(VDW )=93.988 E(ELEC)=330.915 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=8.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1629.585 E(kin)=7252.004 temperature=502.773 | | Etotal =-8881.589 grad(E)=35.502 E(BOND)=2308.694 E(ANGL)=2024.088 | | E(DIHE)=1532.399 E(IMPR)=229.588 E(VDW )=575.378 E(ELEC)=-15588.880 | | E(HARM)=0.000 E(CDIH)=7.785 E(NCS )=0.000 E(NOE )=29.360 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1538.221 E(kin)=7228.748 temperature=501.160 | | Etotal =-8766.968 grad(E)=35.902 E(BOND)=2316.225 E(ANGL)=2058.892 | | E(DIHE)=1536.574 E(IMPR)=234.538 E(VDW )=468.500 E(ELEC)=-15433.973 | | E(HARM)=0.000 E(CDIH)=19.622 E(NCS )=0.000 E(NOE )=32.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.685 E(kin)=45.885 temperature=3.181 | | Etotal =71.714 grad(E)=0.333 E(BOND)=34.485 E(ANGL)=32.755 | | E(DIHE)=6.347 E(IMPR)=8.354 E(VDW )=44.237 E(ELEC)=75.705 | | E(HARM)=0.000 E(CDIH)=8.273 E(NCS )=0.000 E(NOE )=7.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-963.420 E(kin)=7232.424 temperature=501.415 | | Etotal =-8195.845 grad(E)=36.496 E(BOND)=2392.462 E(ANGL)=2053.604 | | E(DIHE)=1591.919 E(IMPR)=219.366 E(VDW )=524.222 E(ELEC)=-15027.363 | | E(HARM)=0.000 E(CDIH)=16.201 E(NCS )=0.000 E(NOE )=33.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=429.455 E(kin)=64.432 temperature=4.467 | | Etotal =434.066 grad(E)=0.599 E(BOND)=74.879 E(ANGL)=55.084 | | E(DIHE)=80.467 E(IMPR)=18.327 E(VDW )=91.748 E(ELEC)=346.629 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=8.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1666.569 E(kin)=7253.476 temperature=502.875 | | Etotal =-8920.045 grad(E)=35.845 E(BOND)=2305.385 E(ANGL)=2005.649 | | E(DIHE)=1536.684 E(IMPR)=231.298 E(VDW )=543.811 E(ELEC)=-15590.156 | | E(HARM)=0.000 E(CDIH)=13.900 E(NCS )=0.000 E(NOE )=33.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1656.950 E(kin)=7216.971 temperature=500.344 | | Etotal =-8873.921 grad(E)=35.778 E(BOND)=2307.625 E(ANGL)=2028.982 | | E(DIHE)=1517.731 E(IMPR)=232.940 E(VDW )=543.486 E(ELEC)=-15546.281 | | E(HARM)=0.000 E(CDIH)=18.130 E(NCS )=0.000 E(NOE )=23.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.908 E(kin)=43.913 temperature=3.044 | | Etotal =48.020 grad(E)=0.322 E(BOND)=38.533 E(ANGL)=23.637 | | E(DIHE)=10.568 E(IMPR)=10.754 E(VDW )=15.966 E(ELEC)=52.251 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=5.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1040.479 E(kin)=7230.707 temperature=501.296 | | Etotal =-8271.186 grad(E)=36.416 E(BOND)=2383.036 E(ANGL)=2050.868 | | E(DIHE)=1583.676 E(IMPR)=220.874 E(VDW )=526.363 E(ELEC)=-15085.021 | | E(HARM)=0.000 E(CDIH)=16.415 E(NCS )=0.000 E(NOE )=32.603 | | 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 450 steps ----------------------- | E(kin)+E(total)=459.894 E(kin)=62.674 temperature=4.345 | | Etotal =461.677 grad(E)=0.617 E(BOND)=76.549 E(ANGL)=53.095 | | E(DIHE)=79.445 E(IMPR)=18.155 E(VDW )=86.876 E(ELEC)=365.650 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=8.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1678.378 E(kin)=7119.336 temperature=493.575 | | Etotal =-8797.713 grad(E)=36.262 E(BOND)=2396.889 E(ANGL)=2004.653 | | E(DIHE)=1525.705 E(IMPR)=223.688 E(VDW )=428.467 E(ELEC)=-15424.951 | | E(HARM)=0.000 E(CDIH)=23.898 E(NCS )=0.000 E(NOE )=23.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1694.575 E(kin)=7211.511 temperature=499.965 | | Etotal =-8906.086 grad(E)=35.755 E(BOND)=2307.766 E(ANGL)=1996.075 | | E(DIHE)=1534.560 E(IMPR)=229.388 E(VDW )=485.528 E(ELEC)=-15502.517 | | E(HARM)=0.000 E(CDIH)=18.751 E(NCS )=0.000 E(NOE )=24.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.754 E(kin)=53.305 temperature=3.696 | | Etotal =59.142 grad(E)=0.508 E(BOND)=46.633 E(ANGL)=32.154 | | E(DIHE)=4.521 E(IMPR)=4.085 E(VDW )=38.824 E(ELEC)=49.915 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=4.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1105.889 E(kin)=7228.788 temperature=501.163 | | Etotal =-8334.676 grad(E)=36.350 E(BOND)=2375.509 E(ANGL)=2045.389 | | E(DIHE)=1578.764 E(IMPR)=221.725 E(VDW )=522.279 E(ELEC)=-15126.770 | | E(HARM)=0.000 E(CDIH)=16.649 E(NCS )=0.000 E(NOE )=31.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=478.424 E(kin)=62.069 temperature=4.303 | | Etotal =477.974 grad(E)=0.639 E(BOND)=77.467 E(ANGL)=53.951 | | E(DIHE)=76.809 E(IMPR)=17.460 E(VDW )=84.223 E(ELEC)=369.143 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=8.515 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 533616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1948.016 E(kin)=7238.992 temperature=501.870 | | Etotal =-9187.007 grad(E)=35.756 E(BOND)=2272.309 E(ANGL)=2065.545 | | E(DIHE)=1501.142 E(IMPR)=229.238 E(VDW )=437.548 E(ELEC)=-15741.057 | | E(HARM)=0.000 E(CDIH)=24.214 E(NCS )=0.000 E(NOE )=24.054 | | 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)=-1829.706 E(kin)=7248.619 temperature=502.538 | | Etotal =-9078.325 grad(E)=35.543 E(BOND)=2281.290 E(ANGL)=1998.891 | | E(DIHE)=1507.420 E(IMPR)=241.251 E(VDW )=459.127 E(ELEC)=-15615.103 | | E(HARM)=0.000 E(CDIH)=19.173 E(NCS )=0.000 E(NOE )=29.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.627 E(kin)=41.190 temperature=2.856 | | Etotal =79.595 grad(E)=0.340 E(BOND)=30.417 E(ANGL)=38.611 | | E(DIHE)=13.962 E(IMPR)=8.014 E(VDW )=63.804 E(ELEC)=114.430 | | E(HARM)=0.000 E(CDIH)=7.911 E(NCS )=0.000 E(NOE )=5.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1171.690 E(kin)=7230.591 temperature=501.288 | | Etotal =-8402.281 grad(E)=36.277 E(BOND)=2366.943 E(ANGL)=2041.162 | | E(DIHE)=1572.278 E(IMPR)=223.500 E(VDW )=516.538 E(ELEC)=-15171.164 | | E(HARM)=0.000 E(CDIH)=16.878 E(NCS )=0.000 E(NOE )=31.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=501.938 E(kin)=60.737 temperature=4.211 | | Etotal =503.954 grad(E)=0.660 E(BOND)=79.204 E(ANGL)=54.409 | | E(DIHE)=76.168 E(IMPR)=17.734 E(VDW )=84.548 E(ELEC)=380.496 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=8.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2007.485 E(kin)=7101.512 temperature=492.339 | | Etotal =-9108.997 grad(E)=35.967 E(BOND)=2333.442 E(ANGL)=2066.965 | | E(DIHE)=1492.941 E(IMPR)=243.726 E(VDW )=524.966 E(ELEC)=-15823.835 | | E(HARM)=0.000 E(CDIH)=19.988 E(NCS )=0.000 E(NOE )=32.810 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2033.925 E(kin)=7216.209 temperature=500.291 | | Etotal =-9250.135 grad(E)=35.289 E(BOND)=2264.202 E(ANGL)=2024.196 | | E(DIHE)=1492.041 E(IMPR)=244.407 E(VDW )=485.940 E(ELEC)=-15807.379 | | E(HARM)=0.000 E(CDIH)=17.858 E(NCS )=0.000 E(NOE )=28.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.786 E(kin)=54.353 temperature=3.768 | | Etotal =65.980 grad(E)=0.280 E(BOND)=29.550 E(ANGL)=37.161 | | E(DIHE)=4.909 E(IMPR)=7.103 E(VDW )=36.637 E(ELEC)=65.696 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=5.088 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1243.543 E(kin)=7229.392 temperature=501.205 | | Etotal =-8472.935 grad(E)=36.194 E(BOND)=2358.382 E(ANGL)=2039.748 | | E(DIHE)=1565.592 E(IMPR)=225.243 E(VDW )=513.988 E(ELEC)=-15224.182 | | E(HARM)=0.000 E(CDIH)=16.960 E(NCS )=0.000 E(NOE )=31.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=536.597 E(kin)=60.362 temperature=4.185 | | Etotal =536.732 grad(E)=0.693 E(BOND)=81.423 E(ANGL)=53.392 | | E(DIHE)=76.236 E(IMPR)=18.052 E(VDW )=82.073 E(ELEC)=404.959 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=8.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1942.070 E(kin)=7216.565 temperature=500.316 | | Etotal =-9158.635 grad(E)=35.418 E(BOND)=2278.816 E(ANGL)=2019.609 | | E(DIHE)=1495.301 E(IMPR)=233.577 E(VDW )=532.872 E(ELEC)=-15768.935 | | E(HARM)=0.000 E(CDIH)=14.761 E(NCS )=0.000 E(NOE )=35.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1976.625 E(kin)=7205.208 temperature=499.528 | | Etotal =-9181.833 grad(E)=35.372 E(BOND)=2271.708 E(ANGL)=2025.538 | | E(DIHE)=1494.269 E(IMPR)=248.803 E(VDW )=535.030 E(ELEC)=-15807.120 | | E(HARM)=0.000 E(CDIH)=18.733 E(NCS )=0.000 E(NOE )=31.206 | | 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)=14.892 E(kin)=43.780 temperature=3.035 | | Etotal =46.529 grad(E)=0.339 E(BOND)=44.406 E(ANGL)=37.996 | | E(DIHE)=6.561 E(IMPR)=6.898 E(VDW )=16.708 E(ELEC)=22.522 | | E(HARM)=0.000 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=6.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1299.934 E(kin)=7227.532 temperature=501.076 | | Etotal =-8527.466 grad(E)=36.131 E(BOND)=2351.714 E(ANGL)=2038.655 | | E(DIHE)=1560.106 E(IMPR)=227.055 E(VDW )=515.607 E(ELEC)=-15269.024 | | E(HARM)=0.000 E(CDIH)=17.096 E(NCS )=0.000 E(NOE )=31.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=551.329 E(kin)=59.601 temperature=4.132 | | Etotal =549.337 grad(E)=0.707 E(BOND)=82.491 E(ANGL)=52.505 | | E(DIHE)=75.693 E(IMPR)=18.544 E(VDW )=79.188 E(ELEC)=418.981 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=8.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2146.727 E(kin)=7254.970 temperature=502.978 | | Etotal =-9401.697 grad(E)=34.919 E(BOND)=2234.944 E(ANGL)=1996.101 | | E(DIHE)=1480.013 E(IMPR)=235.551 E(VDW )=387.126 E(ELEC)=-15786.765 | | E(HARM)=0.000 E(CDIH)=21.345 E(NCS )=0.000 E(NOE )=29.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2032.251 E(kin)=7238.126 temperature=501.810 | | Etotal =-9270.377 grad(E)=35.364 E(BOND)=2259.602 E(ANGL)=1996.102 | | E(DIHE)=1476.624 E(IMPR)=243.835 E(VDW )=431.015 E(ELEC)=-15724.302 | | E(HARM)=0.000 E(CDIH)=17.753 E(NCS )=0.000 E(NOE )=28.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.061 E(kin)=41.827 temperature=2.900 | | Etotal =80.230 grad(E)=0.313 E(BOND)=36.715 E(ANGL)=42.331 | | E(DIHE)=9.766 E(IMPR)=10.750 E(VDW )=53.761 E(ELEC)=36.500 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=6.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1352.242 E(kin)=7228.289 temperature=501.128 | | Etotal =-8580.531 grad(E)=36.076 E(BOND)=2345.135 E(ANGL)=2035.615 | | E(DIHE)=1554.143 E(IMPR)=228.254 E(VDW )=509.564 E(ELEC)=-15301.543 | | E(HARM)=0.000 E(CDIH)=17.143 E(NCS )=0.000 E(NOE )=31.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=564.025 E(kin)=58.574 temperature=4.061 | | Etotal =563.278 grad(E)=0.714 E(BOND)=83.533 E(ANGL)=52.990 | | E(DIHE)=76.087 E(IMPR)=18.608 E(VDW )=80.647 E(ELEC)=420.535 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=7.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1986.630 E(kin)=7222.953 temperature=500.758 | | Etotal =-9209.584 grad(E)=35.283 E(BOND)=2248.119 E(ANGL)=2051.727 | | E(DIHE)=1488.712 E(IMPR)=242.878 E(VDW )=448.423 E(ELEC)=-15745.876 | | E(HARM)=0.000 E(CDIH)=13.969 E(NCS )=0.000 E(NOE )=42.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2050.037 E(kin)=7191.351 temperature=498.568 | | Etotal =-9241.388 grad(E)=35.280 E(BOND)=2256.368 E(ANGL)=2021.010 | | E(DIHE)=1478.069 E(IMPR)=249.245 E(VDW )=424.461 E(ELEC)=-15730.100 | | E(HARM)=0.000 E(CDIH)=21.884 E(NCS )=0.000 E(NOE )=37.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.608 E(kin)=30.142 temperature=2.090 | | Etotal =53.620 grad(E)=0.195 E(BOND)=42.769 E(ANGL)=29.909 | | E(DIHE)=6.148 E(IMPR)=6.499 E(VDW )=26.117 E(ELEC)=37.930 | | E(HARM)=0.000 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=3.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1398.762 E(kin)=7225.826 temperature=500.958 | | Etotal =-8624.588 grad(E)=36.023 E(BOND)=2339.217 E(ANGL)=2034.642 | | E(DIHE)=1549.071 E(IMPR)=229.653 E(VDW )=503.891 E(ELEC)=-15330.114 | | E(HARM)=0.000 E(CDIH)=17.459 E(NCS )=0.000 E(NOE )=31.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=572.199 E(kin)=57.859 temperature=4.011 | | Etotal =568.767 grad(E)=0.720 E(BOND)=84.409 E(ANGL)=51.901 | | E(DIHE)=75.933 E(IMPR)=18.799 E(VDW )=81.034 E(ELEC)=420.218 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=7.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2027.694 E(kin)=7202.635 temperature=499.350 | | Etotal =-9230.330 grad(E)=35.158 E(BOND)=2246.819 E(ANGL)=2035.225 | | E(DIHE)=1466.805 E(IMPR)=240.869 E(VDW )=455.596 E(ELEC)=-15726.150 | | E(HARM)=0.000 E(CDIH)=18.831 E(NCS )=0.000 E(NOE )=31.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2000.461 E(kin)=7217.116 temperature=500.354 | | Etotal =-9217.577 grad(E)=35.361 E(BOND)=2247.539 E(ANGL)=2032.560 | | E(DIHE)=1481.450 E(IMPR)=239.213 E(VDW )=394.950 E(ELEC)=-15662.999 | | E(HARM)=0.000 E(CDIH)=18.793 E(NCS )=0.000 E(NOE )=30.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.325 E(kin)=34.409 temperature=2.386 | | Etotal =46.348 grad(E)=0.274 E(BOND)=37.754 E(ANGL)=25.734 | | E(DIHE)=10.716 E(IMPR)=4.002 E(VDW )=45.942 E(ELEC)=71.045 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=4.501 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1436.368 E(kin)=7225.282 temperature=500.920 | | Etotal =-8661.650 grad(E)=35.982 E(BOND)=2333.487 E(ANGL)=2034.512 | | E(DIHE)=1544.845 E(IMPR)=230.251 E(VDW )=497.082 E(ELEC)=-15350.919 | | E(HARM)=0.000 E(CDIH)=17.543 E(NCS )=0.000 E(NOE )=31.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=572.908 E(kin)=56.718 temperature=3.932 | | Etotal =569.224 grad(E)=0.718 E(BOND)=85.212 E(ANGL)=50.665 | | E(DIHE)=75.370 E(IMPR)=18.376 E(VDW )=83.566 E(ELEC)=415.157 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=7.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2151.467 E(kin)=7303.030 temperature=506.310 | | Etotal =-9454.498 grad(E)=34.781 E(BOND)=2237.338 E(ANGL)=1977.747 | | E(DIHE)=1486.602 E(IMPR)=230.328 E(VDW )=494.268 E(ELEC)=-15929.781 | | E(HARM)=0.000 E(CDIH)=13.594 E(NCS )=0.000 E(NOE )=35.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2023.264 E(kin)=7229.370 temperature=501.203 | | Etotal =-9252.634 grad(E)=35.320 E(BOND)=2255.126 E(ANGL)=2028.188 | | E(DIHE)=1479.554 E(IMPR)=238.109 E(VDW )=459.808 E(ELEC)=-15761.623 | | E(HARM)=0.000 E(CDIH)=20.055 E(NCS )=0.000 E(NOE )=28.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.818 E(kin)=47.408 temperature=3.287 | | Etotal =87.498 grad(E)=0.284 E(BOND)=28.700 E(ANGL)=37.052 | | E(DIHE)=7.036 E(IMPR)=9.039 E(VDW )=34.434 E(ELEC)=73.604 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=6.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1470.891 E(kin)=7225.522 temperature=500.937 | | Etotal =-8696.414 grad(E)=35.943 E(BOND)=2328.878 E(ANGL)=2034.140 | | E(DIHE)=1541.004 E(IMPR)=230.713 E(VDW )=494.889 E(ELEC)=-15375.078 | | E(HARM)=0.000 E(CDIH)=17.691 E(NCS )=0.000 E(NOE )=31.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=572.872 E(kin)=56.221 temperature=3.898 | | Etotal =569.862 grad(E)=0.718 E(BOND)=84.984 E(ANGL)=49.990 | | E(DIHE)=74.735 E(IMPR)=18.056 E(VDW )=81.971 E(ELEC)=414.577 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=7.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2194.570 E(kin)=7238.465 temperature=501.834 | | Etotal =-9433.035 grad(E)=34.542 E(BOND)=2174.855 E(ANGL)=1968.736 | | E(DIHE)=1484.601 E(IMPR)=225.918 E(VDW )=432.570 E(ELEC)=-15771.047 | | E(HARM)=0.000 E(CDIH)=15.196 E(NCS )=0.000 E(NOE )=36.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2207.279 E(kin)=7214.592 temperature=500.179 | | Etotal =-9421.871 grad(E)=35.063 E(BOND)=2224.173 E(ANGL)=2014.052 | | E(DIHE)=1481.996 E(IMPR)=229.293 E(VDW )=418.142 E(ELEC)=-15843.204 | | E(HARM)=0.000 E(CDIH)=18.329 E(NCS )=0.000 E(NOE )=35.348 | | 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)=17.905 E(kin)=38.444 temperature=2.665 | | Etotal =39.826 grad(E)=0.327 E(BOND)=37.337 E(ANGL)=34.057 | | E(DIHE)=7.193 E(IMPR)=2.603 E(VDW )=53.314 E(ELEC)=63.288 | | E(HARM)=0.000 E(CDIH)=6.342 E(NCS )=0.000 E(NOE )=6.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1511.802 E(kin)=7224.915 temperature=500.894 | | Etotal =-8736.717 grad(E)=35.894 E(BOND)=2323.061 E(ANGL)=2033.024 | | E(DIHE)=1537.726 E(IMPR)=230.634 E(VDW )=490.626 E(ELEC)=-15401.085 | | E(HARM)=0.000 E(CDIH)=17.726 E(NCS )=0.000 E(NOE )=31.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=581.739 E(kin)=55.440 temperature=3.844 | | Etotal =578.276 grad(E)=0.730 E(BOND)=86.451 E(ANGL)=49.454 | | E(DIHE)=73.896 E(IMPR)=17.561 E(VDW )=82.540 E(ELEC)=417.188 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=7.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2122.050 E(kin)=7218.891 temperature=500.477 | | Etotal =-9340.941 grad(E)=35.150 E(BOND)=2211.586 E(ANGL)=1959.976 | | E(DIHE)=1486.744 E(IMPR)=247.529 E(VDW )=227.025 E(ELEC)=-15516.446 | | E(HARM)=0.000 E(CDIH)=16.876 E(NCS )=0.000 E(NOE )=25.770 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2116.102 E(kin)=7204.514 temperature=499.480 | | Etotal =-9320.617 grad(E)=35.233 E(BOND)=2249.228 E(ANGL)=2019.847 | | E(DIHE)=1491.725 E(IMPR)=232.681 E(VDW )=314.929 E(ELEC)=-15671.665 | | E(HARM)=0.000 E(CDIH)=16.798 E(NCS )=0.000 E(NOE )=25.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.237 E(kin)=35.461 temperature=2.458 | | Etotal =42.204 grad(E)=0.223 E(BOND)=28.982 E(ANGL)=38.108 | | E(DIHE)=6.367 E(IMPR)=8.417 E(VDW )=65.492 E(ELEC)=69.783 | | E(HARM)=0.000 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=5.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1543.607 E(kin)=7223.841 temperature=500.820 | | Etotal =-8767.448 grad(E)=35.859 E(BOND)=2319.175 E(ANGL)=2032.330 | | E(DIHE)=1535.305 E(IMPR)=230.742 E(VDW )=481.379 E(ELEC)=-15415.326 | | E(HARM)=0.000 E(CDIH)=17.677 E(NCS )=0.000 E(NOE )=31.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=582.139 E(kin)=54.761 temperature=3.797 | | Etotal =577.838 grad(E)=0.727 E(BOND)=86.003 E(ANGL)=49.011 | | E(DIHE)=72.670 E(IMPR)=17.208 E(VDW )=90.660 E(ELEC)=410.844 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=7.692 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2081.671 E(kin)=7224.529 temperature=500.868 | | Etotal =-9306.200 grad(E)=35.148 E(BOND)=2211.594 E(ANGL)=2023.225 | | E(DIHE)=1510.653 E(IMPR)=219.702 E(VDW )=184.994 E(ELEC)=-15487.609 | | E(HARM)=0.000 E(CDIH)=11.582 E(NCS )=0.000 E(NOE )=19.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2091.937 E(kin)=7207.289 temperature=499.672 | | Etotal =-9299.226 grad(E)=35.257 E(BOND)=2236.484 E(ANGL)=1989.792 | | E(DIHE)=1499.434 E(IMPR)=230.667 E(VDW )=208.523 E(ELEC)=-15504.446 | | E(HARM)=0.000 E(CDIH)=15.445 E(NCS )=0.000 E(NOE )=24.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.917 E(kin)=28.687 temperature=1.989 | | Etotal =33.839 grad(E)=0.274 E(BOND)=33.406 E(ANGL)=30.795 | | E(DIHE)=6.266 E(IMPR)=6.594 E(VDW )=14.025 E(ELEC)=41.505 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=2.175 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1571.024 E(kin)=7223.014 temperature=500.763 | | Etotal =-8794.037 grad(E)=35.829 E(BOND)=2315.040 E(ANGL)=2030.203 | | E(DIHE)=1533.511 E(IMPR)=230.738 E(VDW )=467.736 E(ELEC)=-15419.782 | | E(HARM)=0.000 E(CDIH)=17.566 E(NCS )=0.000 E(NOE )=30.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=579.865 E(kin)=53.879 temperature=3.735 | | Etotal =575.058 grad(E)=0.724 E(BOND)=86.065 E(ANGL)=49.146 | | E(DIHE)=71.274 E(IMPR)=16.837 E(VDW )=106.558 E(ELEC)=401.019 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=7.641 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2120.089 E(kin)=7168.501 temperature=496.983 | | Etotal =-9288.589 grad(E)=35.416 E(BOND)=2264.274 E(ANGL)=2085.060 | | E(DIHE)=1482.705 E(IMPR)=228.522 E(VDW )=319.277 E(ELEC)=-15715.646 | | E(HARM)=0.000 E(CDIH)=21.607 E(NCS )=0.000 E(NOE )=25.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2074.146 E(kin)=7215.593 temperature=500.248 | | Etotal =-9289.739 grad(E)=35.286 E(BOND)=2242.540 E(ANGL)=2023.650 | | E(DIHE)=1486.437 E(IMPR)=228.310 E(VDW )=292.741 E(ELEC)=-15606.726 | | E(HARM)=0.000 E(CDIH)=18.366 E(NCS )=0.000 E(NOE )=24.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.398 E(kin)=40.496 temperature=2.808 | | Etotal =48.610 grad(E)=0.126 E(BOND)=26.601 E(ANGL)=38.288 | | E(DIHE)=12.092 E(IMPR)=10.914 E(VDW )=60.197 E(ELEC)=97.429 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=3.045 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1594.982 E(kin)=7222.660 temperature=500.738 | | Etotal =-8817.642 grad(E)=35.803 E(BOND)=2311.588 E(ANGL)=2029.891 | | E(DIHE)=1531.270 E(IMPR)=230.622 E(VDW )=459.403 E(ELEC)=-15428.684 | | E(HARM)=0.000 E(CDIH)=17.604 E(NCS )=0.000 E(NOE )=30.665 | | 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 1050 steps ----------------------- | E(kin)+E(total)=575.985 E(kin)=53.342 temperature=3.698 | | Etotal =571.140 grad(E)=0.716 E(BOND)=85.595 E(ANGL)=48.704 | | E(DIHE)=70.324 E(IMPR)=16.611 E(VDW )=111.244 E(ELEC)=393.948 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=7.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2089.891 E(kin)=7197.578 temperature=498.999 | | Etotal =-9287.469 grad(E)=35.378 E(BOND)=2247.596 E(ANGL)=2009.272 | | E(DIHE)=1490.763 E(IMPR)=231.958 E(VDW )=403.836 E(ELEC)=-15709.033 | | E(HARM)=0.000 E(CDIH)=16.093 E(NCS )=0.000 E(NOE )=22.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2125.247 E(kin)=7208.936 temperature=499.787 | | Etotal =-9334.183 grad(E)=35.270 E(BOND)=2245.198 E(ANGL)=2029.444 | | E(DIHE)=1487.485 E(IMPR)=222.286 E(VDW )=349.315 E(ELEC)=-15711.245 | | E(HARM)=0.000 E(CDIH)=16.184 E(NCS )=0.000 E(NOE )=27.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.152 E(kin)=45.653 temperature=3.165 | | Etotal =48.753 grad(E)=0.228 E(BOND)=36.317 E(ANGL)=39.071 | | E(DIHE)=7.447 E(IMPR)=6.461 E(VDW )=34.294 E(ELEC)=31.195 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=4.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1619.085 E(kin)=7222.036 temperature=500.695 | | Etotal =-8841.121 grad(E)=35.779 E(BOND)=2308.570 E(ANGL)=2029.871 | | E(DIHE)=1529.279 E(IMPR)=230.243 E(VDW )=454.399 E(ELEC)=-15441.528 | | E(HARM)=0.000 E(CDIH)=17.539 E(NCS )=0.000 E(NOE )=30.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=573.501 E(kin)=53.093 temperature=3.681 | | Etotal =568.382 grad(E)=0.710 E(BOND)=85.116 E(ANGL)=48.308 | | E(DIHE)=69.328 E(IMPR)=16.379 E(VDW )=111.319 E(ELEC)=389.422 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=7.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2220.288 E(kin)=7222.958 temperature=500.759 | | Etotal =-9443.246 grad(E)=35.099 E(BOND)=2237.605 E(ANGL)=1965.013 | | E(DIHE)=1453.784 E(IMPR)=231.361 E(VDW )=299.056 E(ELEC)=-15669.472 | | E(HARM)=0.000 E(CDIH)=15.195 E(NCS )=0.000 E(NOE )=24.213 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2116.467 E(kin)=7228.654 temperature=501.154 | | Etotal =-9345.121 grad(E)=35.327 E(BOND)=2252.849 E(ANGL)=2003.912 | | E(DIHE)=1468.180 E(IMPR)=231.268 E(VDW )=328.689 E(ELEC)=-15668.904 | | E(HARM)=0.000 E(CDIH)=13.869 E(NCS )=0.000 E(NOE )=25.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.507 E(kin)=44.470 temperature=3.083 | | Etotal =86.577 grad(E)=0.192 E(BOND)=30.073 E(ANGL)=40.925 | | E(DIHE)=6.555 E(IMPR)=5.078 E(VDW )=39.861 E(ELEC)=36.417 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=5.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1640.710 E(kin)=7222.324 temperature=500.715 | | Etotal =-8863.034 grad(E)=35.759 E(BOND)=2306.148 E(ANGL)=2028.742 | | E(DIHE)=1526.623 E(IMPR)=230.288 E(VDW )=448.933 E(ELEC)=-15451.414 | | E(HARM)=0.000 E(CDIH)=17.380 E(NCS )=0.000 E(NOE )=30.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=570.176 E(kin)=52.765 temperature=3.658 | | Etotal =565.599 grad(E)=0.702 E(BOND)=84.251 E(ANGL)=48.302 | | E(DIHE)=68.953 E(IMPR)=16.056 E(VDW )=112.158 E(ELEC)=383.749 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=7.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2112.340 E(kin)=7210.795 temperature=499.916 | | Etotal =-9323.135 grad(E)=35.609 E(BOND)=2290.533 E(ANGL)=1961.666 | | E(DIHE)=1458.940 E(IMPR)=216.995 E(VDW )=331.815 E(ELEC)=-15622.578 | | E(HARM)=0.000 E(CDIH)=11.193 E(NCS )=0.000 E(NOE )=28.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2141.679 E(kin)=7200.061 temperature=499.171 | | Etotal =-9341.740 grad(E)=35.323 E(BOND)=2244.566 E(ANGL)=2000.267 | | E(DIHE)=1445.532 E(IMPR)=226.465 E(VDW )=269.455 E(ELEC)=-15575.594 | | E(HARM)=0.000 E(CDIH)=20.424 E(NCS )=0.000 E(NOE )=27.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.181 E(kin)=37.996 temperature=2.634 | | Etotal =50.030 grad(E)=0.321 E(BOND)=39.151 E(ANGL)=27.382 | | E(DIHE)=10.716 E(IMPR)=9.627 E(VDW )=23.678 E(ELEC)=52.519 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=3.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1661.584 E(kin)=7221.396 temperature=500.651 | | Etotal =-8882.980 grad(E)=35.741 E(BOND)=2303.582 E(ANGL)=2027.556 | | E(DIHE)=1523.244 E(IMPR)=230.129 E(VDW )=441.455 E(ELEC)=-15456.588 | | E(HARM)=0.000 E(CDIH)=17.506 E(NCS )=0.000 E(NOE )=30.136 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=567.146 E(kin)=52.422 temperature=3.634 | | Etotal =561.985 grad(E)=0.696 E(BOND)=83.772 E(ANGL)=47.953 | | E(DIHE)=69.453 E(IMPR)=15.858 E(VDW )=115.607 E(ELEC)=376.641 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=7.426 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2130.368 E(kin)=7217.070 temperature=500.351 | | Etotal =-9347.438 grad(E)=35.334 E(BOND)=2246.415 E(ANGL)=1969.860 | | E(DIHE)=1445.011 E(IMPR)=225.785 E(VDW )=328.719 E(ELEC)=-15606.260 | | E(HARM)=0.000 E(CDIH)=21.047 E(NCS )=0.000 E(NOE )=21.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2106.514 E(kin)=7213.229 temperature=500.084 | | Etotal =-9319.743 grad(E)=35.340 E(BOND)=2249.541 E(ANGL)=1997.534 | | E(DIHE)=1448.815 E(IMPR)=226.147 E(VDW )=343.175 E(ELEC)=-15638.936 | | E(HARM)=0.000 E(CDIH)=18.941 E(NCS )=0.000 E(NOE )=35.041 | | 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)=32.986 E(kin)=42.669 temperature=2.958 | | Etotal =51.589 grad(E)=0.252 E(BOND)=35.606 E(ANGL)=37.205 | | E(DIHE)=8.857 E(IMPR)=7.350 E(VDW )=19.703 E(ELEC)=44.098 | | E(HARM)=0.000 E(CDIH)=7.094 E(NCS )=0.000 E(NOE )=6.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1679.381 E(kin)=7221.070 temperature=500.628 | | Etotal =-8900.451 grad(E)=35.725 E(BOND)=2301.420 E(ANGL)=2026.355 | | E(DIHE)=1520.267 E(IMPR)=229.969 E(VDW )=437.524 E(ELEC)=-15463.882 | | E(HARM)=0.000 E(CDIH)=17.564 E(NCS )=0.000 E(NOE )=30.333 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=562.524 E(kin)=52.092 temperature=3.611 | | Etotal =557.338 grad(E)=0.688 E(BOND)=83.065 E(ANGL)=47.932 | | E(DIHE)=69.618 E(IMPR)=15.627 E(VDW )=114.964 E(ELEC)=370.862 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=7.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2127.768 E(kin)=7255.211 temperature=502.995 | | Etotal =-9382.979 grad(E)=35.469 E(BOND)=2267.981 E(ANGL)=1991.292 | | E(DIHE)=1467.904 E(IMPR)=229.872 E(VDW )=309.776 E(ELEC)=-15705.477 | | E(HARM)=0.000 E(CDIH)=22.951 E(NCS )=0.000 E(NOE )=32.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2094.132 E(kin)=7213.197 temperature=500.082 | | Etotal =-9307.329 grad(E)=35.391 E(BOND)=2251.246 E(ANGL)=2044.916 | | E(DIHE)=1453.252 E(IMPR)=231.872 E(VDW )=315.883 E(ELEC)=-15651.768 | | E(HARM)=0.000 E(CDIH)=18.833 E(NCS )=0.000 E(NOE )=28.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.681 E(kin)=42.490 temperature=2.946 | | Etotal =45.241 grad(E)=0.291 E(BOND)=32.692 E(ANGL)=35.144 | | E(DIHE)=9.350 E(IMPR)=6.448 E(VDW )=13.462 E(ELEC)=48.457 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=3.804 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1695.333 E(kin)=7220.767 temperature=500.607 | | Etotal =-8916.100 grad(E)=35.712 E(BOND)=2299.490 E(ANGL)=2027.069 | | E(DIHE)=1517.689 E(IMPR)=230.043 E(VDW )=432.845 E(ELEC)=-15471.108 | | E(HARM)=0.000 E(CDIH)=17.613 E(NCS )=0.000 E(NOE )=30.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=557.348 E(kin)=51.778 temperature=3.590 | | Etotal =552.159 grad(E)=0.680 E(BOND)=82.272 E(ANGL)=47.638 | | E(DIHE)=69.496 E(IMPR)=15.380 E(VDW )=115.163 E(ELEC)=365.574 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=7.364 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2255.812 E(kin)=7184.492 temperature=498.092 | | Etotal =-9440.304 grad(E)=35.142 E(BOND)=2257.740 E(ANGL)=1957.799 | | E(DIHE)=1453.007 E(IMPR)=222.015 E(VDW )=350.445 E(ELEC)=-15724.015 | | E(HARM)=0.000 E(CDIH)=12.928 E(NCS )=0.000 E(NOE )=29.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2199.995 E(kin)=7225.306 temperature=500.922 | | Etotal =-9425.301 grad(E)=35.225 E(BOND)=2232.176 E(ANGL)=2002.702 | | E(DIHE)=1452.470 E(IMPR)=226.368 E(VDW )=330.512 E(ELEC)=-15713.769 | | E(HARM)=0.000 E(CDIH)=20.644 E(NCS )=0.000 E(NOE )=23.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.154 E(kin)=47.752 temperature=3.311 | | Etotal =55.055 grad(E)=0.203 E(BOND)=40.149 E(ANGL)=41.246 | | E(DIHE)=8.623 E(IMPR)=7.212 E(VDW )=30.938 E(ELEC)=28.454 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=6.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1714.024 E(kin)=7220.935 temperature=500.619 | | Etotal =-8934.959 grad(E)=35.694 E(BOND)=2296.997 E(ANGL)=2026.166 | | E(DIHE)=1515.274 E(IMPR)=229.906 E(VDW )=429.055 E(ELEC)=-15480.096 | | E(HARM)=0.000 E(CDIH)=17.725 E(NCS )=0.000 E(NOE )=30.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=555.217 E(kin)=51.641 temperature=3.580 | | Etotal =550.407 grad(E)=0.675 E(BOND)=82.093 E(ANGL)=47.639 | | E(DIHE)=69.320 E(IMPR)=15.172 E(VDW )=114.806 E(ELEC)=361.697 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=7.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2143.467 E(kin)=7135.676 temperature=494.708 | | Etotal =-9279.143 grad(E)=35.732 E(BOND)=2315.421 E(ANGL)=2016.297 | | E(DIHE)=1466.133 E(IMPR)=234.110 E(VDW )=273.597 E(ELEC)=-15621.052 | | E(HARM)=0.000 E(CDIH)=13.632 E(NCS )=0.000 E(NOE )=22.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2188.435 E(kin)=7197.919 temperature=499.023 | | Etotal =-9386.354 grad(E)=35.256 E(BOND)=2231.344 E(ANGL)=2012.633 | | E(DIHE)=1460.185 E(IMPR)=223.870 E(VDW )=342.458 E(ELEC)=-15703.259 | | E(HARM)=0.000 E(CDIH)=17.600 E(NCS )=0.000 E(NOE )=28.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.074 E(kin)=38.571 temperature=2.674 | | Etotal =47.672 grad(E)=0.262 E(BOND)=35.917 E(ANGL)=24.707 | | E(DIHE)=9.145 E(IMPR)=5.877 E(VDW )=31.784 E(ELEC)=55.728 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=8.369 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1730.967 E(kin)=7220.113 temperature=500.562 | | Etotal =-8951.080 grad(E)=35.679 E(BOND)=2294.652 E(ANGL)=2025.683 | | E(DIHE)=1513.306 E(IMPR)=229.691 E(VDW )=425.962 E(ELEC)=-15488.066 | | E(HARM)=0.000 E(CDIH)=17.720 E(NCS )=0.000 E(NOE )=29.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=552.310 E(kin)=51.410 temperature=3.564 | | Etotal =547.016 grad(E)=0.669 E(BOND)=81.812 E(ANGL)=47.080 | | E(DIHE)=68.856 E(IMPR)=14.982 E(VDW )=114.035 E(ELEC)=357.741 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=7.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2072.447 E(kin)=7056.402 temperature=489.212 | | Etotal =-9128.849 grad(E)=35.900 E(BOND)=2328.126 E(ANGL)=2045.918 | | E(DIHE)=1458.511 E(IMPR)=236.776 E(VDW )=359.966 E(ELEC)=-15610.356 | | E(HARM)=0.000 E(CDIH)=21.655 E(NCS )=0.000 E(NOE )=30.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2103.038 E(kin)=7201.368 temperature=499.262 | | Etotal =-9304.405 grad(E)=35.365 E(BOND)=2238.818 E(ANGL)=2030.914 | | E(DIHE)=1458.557 E(IMPR)=234.937 E(VDW )=277.125 E(ELEC)=-15591.395 | | E(HARM)=0.000 E(CDIH)=19.227 E(NCS )=0.000 E(NOE )=27.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.050 E(kin)=56.321 temperature=3.905 | | Etotal =63.059 grad(E)=0.336 E(BOND)=37.523 E(ANGL)=29.899 | | E(DIHE)=7.388 E(IMPR)=3.296 E(VDW )=34.511 E(ELEC)=55.316 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=5.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1743.797 E(kin)=7219.467 temperature=500.517 | | Etotal =-8963.264 grad(E)=35.668 E(BOND)=2292.727 E(ANGL)=2025.863 | | E(DIHE)=1511.419 E(IMPR)=229.872 E(VDW )=420.830 E(ELEC)=-15491.629 | | E(HARM)=0.000 E(CDIH)=17.772 E(NCS )=0.000 E(NOE )=29.882 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=546.964 E(kin)=51.700 temperature=3.584 | | Etotal =541.481 grad(E)=0.663 E(BOND)=81.331 E(ANGL)=46.603 | | E(DIHE)=68.406 E(IMPR)=14.765 E(VDW )=115.474 E(ELEC)=352.174 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=7.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1953.702 E(kin)=7212.336 temperature=500.022 | | Etotal =-9166.038 grad(E)=35.606 E(BOND)=2275.475 E(ANGL)=2062.724 | | E(DIHE)=1469.902 E(IMPR)=240.650 E(VDW )=189.483 E(ELEC)=-15441.953 | | E(HARM)=0.000 E(CDIH)=14.513 E(NCS )=0.000 E(NOE )=23.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2036.313 E(kin)=7200.990 temperature=499.236 | | Etotal =-9237.303 grad(E)=35.378 E(BOND)=2244.680 E(ANGL)=2032.637 | | E(DIHE)=1462.321 E(IMPR)=225.405 E(VDW )=258.525 E(ELEC)=-15500.410 | | E(HARM)=0.000 E(CDIH)=15.907 E(NCS )=0.000 E(NOE )=23.631 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.466 E(kin)=51.676 temperature=3.583 | | Etotal =66.029 grad(E)=0.306 E(BOND)=41.166 E(ANGL)=39.161 | | E(DIHE)=8.527 E(IMPR)=9.566 E(VDW )=56.909 E(ELEC)=77.582 | | E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=4.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1753.548 E(kin)=7218.851 temperature=500.474 | | Etotal =-8972.399 grad(E)=35.658 E(BOND)=2291.126 E(ANGL)=2026.089 | | E(DIHE)=1509.782 E(IMPR)=229.723 E(VDW )=415.420 E(ELEC)=-15491.922 | | E(HARM)=0.000 E(CDIH)=17.710 E(NCS )=0.000 E(NOE )=29.673 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=540.369 E(kin)=51.805 temperature=3.592 | | Etotal =534.784 grad(E)=0.656 E(BOND)=80.778 E(ANGL)=46.390 | | E(DIHE)=67.849 E(IMPR)=14.643 E(VDW )=117.671 E(ELEC)=346.548 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=7.441 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1898.356 E(kin)=7215.786 temperature=500.262 | | Etotal =-9114.142 grad(E)=35.972 E(BOND)=2320.299 E(ANGL)=1969.463 | | E(DIHE)=1479.568 E(IMPR)=223.046 E(VDW )=249.990 E(ELEC)=-15404.533 | | E(HARM)=0.000 E(CDIH)=16.982 E(NCS )=0.000 E(NOE )=31.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1870.551 E(kin)=7207.559 temperature=499.691 | | Etotal =-9078.109 grad(E)=35.551 E(BOND)=2265.960 E(ANGL)=2026.096 | | E(DIHE)=1474.866 E(IMPR)=236.269 E(VDW )=191.662 E(ELEC)=-15317.968 | | E(HARM)=0.000 E(CDIH)=17.394 E(NCS )=0.000 E(NOE )=27.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.476 E(kin)=46.393 temperature=3.216 | | Etotal =54.855 grad(E)=0.294 E(BOND)=36.481 E(ANGL)=38.288 | | E(DIHE)=6.795 E(IMPR)=6.546 E(VDW )=18.946 E(ELEC)=58.291 | | E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=5.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1757.322 E(kin)=7218.487 temperature=500.449 | | Etotal =-8975.809 grad(E)=35.655 E(BOND)=2290.314 E(ANGL)=2026.089 | | E(DIHE)=1508.656 E(IMPR)=229.934 E(VDW )=408.202 E(ELEC)=-15486.310 | | E(HARM)=0.000 E(CDIH)=17.700 E(NCS )=0.000 E(NOE )=29.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=532.036 E(kin)=51.678 temperature=3.583 | | Etotal =526.511 grad(E)=0.648 E(BOND)=79.858 E(ANGL)=46.151 | | E(DIHE)=67.041 E(IMPR)=14.499 E(VDW )=122.370 E(ELEC)=342.455 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=7.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1904.288 E(kin)=7154.331 temperature=496.001 | | Etotal =-9058.619 grad(E)=36.019 E(BOND)=2288.570 E(ANGL)=2039.781 | | E(DIHE)=1466.623 E(IMPR)=229.303 E(VDW )=311.357 E(ELEC)=-15440.879 | | E(HARM)=0.000 E(CDIH)=22.117 E(NCS )=0.000 E(NOE )=24.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1917.684 E(kin)=7210.765 temperature=499.913 | | Etotal =-9128.449 grad(E)=35.503 E(BOND)=2266.431 E(ANGL)=2020.116 | | E(DIHE)=1475.516 E(IMPR)=229.375 E(VDW )=258.947 E(ELEC)=-15419.737 | | E(HARM)=0.000 E(CDIH)=15.908 E(NCS )=0.000 E(NOE )=24.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.269 E(kin)=37.027 temperature=2.567 | | Etotal =43.798 grad(E)=0.214 E(BOND)=35.103 E(ANGL)=37.999 | | E(DIHE)=6.649 E(IMPR)=7.843 E(VDW )=31.704 E(ELEC)=28.187 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=6.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1762.334 E(kin)=7218.245 temperature=500.432 | | Etotal =-8980.579 grad(E)=35.650 E(BOND)=2289.567 E(ANGL)=2025.903 | | E(DIHE)=1507.620 E(IMPR)=229.917 E(VDW )=403.538 E(ELEC)=-15484.230 | | E(HARM)=0.000 E(CDIH)=17.644 E(NCS )=0.000 E(NOE )=29.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=524.422 E(kin)=51.301 temperature=3.557 | | Etotal =518.957 grad(E)=0.640 E(BOND)=78.954 E(ANGL)=45.930 | | E(DIHE)=66.247 E(IMPR)=14.339 E(VDW )=123.338 E(ELEC)=337.298 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=7.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2054.967 E(kin)=7208.392 temperature=499.749 | | Etotal =-9263.359 grad(E)=35.397 E(BOND)=2196.890 E(ANGL)=1989.173 | | E(DIHE)=1464.779 E(IMPR)=237.031 E(VDW )=225.393 E(ELEC)=-15437.062 | | E(HARM)=0.000 E(CDIH)=35.511 E(NCS )=0.000 E(NOE )=24.925 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1987.893 E(kin)=7230.584 temperature=501.288 | | Etotal =-9218.477 grad(E)=35.444 E(BOND)=2252.905 E(ANGL)=2038.090 | | E(DIHE)=1466.144 E(IMPR)=237.989 E(VDW )=243.622 E(ELEC)=-15500.618 | | E(HARM)=0.000 E(CDIH)=19.674 E(NCS )=0.000 E(NOE )=23.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.635 E(kin)=39.378 temperature=2.730 | | Etotal =73.291 grad(E)=0.255 E(BOND)=34.532 E(ANGL)=34.005 | | E(DIHE)=10.569 E(IMPR)=4.484 E(VDW )=43.472 E(ELEC)=39.422 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=7.571 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1769.169 E(kin)=7218.619 temperature=500.458 | | Etotal =-8987.788 grad(E)=35.644 E(BOND)=2288.456 E(ANGL)=2026.272 | | E(DIHE)=1506.363 E(IMPR)=230.161 E(VDW )=398.692 E(ELEC)=-15484.726 | | E(HARM)=0.000 E(CDIH)=17.706 E(NCS )=0.000 E(NOE )=29.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=517.991 E(kin)=51.025 temperature=3.537 | | Etotal =512.817 grad(E)=0.632 E(BOND)=78.234 E(ANGL)=45.662 | | E(DIHE)=65.648 E(IMPR)=14.209 E(VDW )=124.740 E(ELEC)=332.231 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=7.466 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1899.033 E(kin)=7222.560 temperature=500.731 | | Etotal =-9121.593 grad(E)=35.857 E(BOND)=2278.918 E(ANGL)=1967.456 | | E(DIHE)=1473.007 E(IMPR)=235.800 E(VDW )=197.911 E(ELEC)=-15302.952 | | E(HARM)=0.000 E(CDIH)=8.942 E(NCS )=0.000 E(NOE )=19.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1955.408 E(kin)=7194.367 temperature=498.777 | | Etotal =-9149.775 grad(E)=35.473 E(BOND)=2263.089 E(ANGL)=2004.148 | | E(DIHE)=1467.241 E(IMPR)=239.372 E(VDW )=206.183 E(ELEC)=-15371.398 | | E(HARM)=0.000 E(CDIH)=15.103 E(NCS )=0.000 E(NOE )=26.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.255 E(kin)=45.283 temperature=3.139 | | Etotal =56.229 grad(E)=0.296 E(BOND)=37.740 E(ANGL)=35.217 | | E(DIHE)=7.812 E(IMPR)=5.288 E(VDW )=13.053 E(ELEC)=36.429 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=8.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1774.646 E(kin)=7217.906 temperature=500.409 | | Etotal =-8992.552 grad(E)=35.639 E(BOND)=2287.710 E(ANGL)=2025.621 | | E(DIHE)=1505.212 E(IMPR)=230.432 E(VDW )=393.030 E(ELEC)=-15481.393 | | E(HARM)=0.000 E(CDIH)=17.629 E(NCS )=0.000 E(NOE )=29.206 | | 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 1700 steps ----------------------- | E(kin)+E(total)=511.355 E(kin)=51.030 temperature=3.538 | | Etotal =506.052 grad(E)=0.626 E(BOND)=77.464 E(ANGL)=45.543 | | E(DIHE)=65.026 E(IMPR)=14.114 E(VDW )=127.143 E(ELEC)=327.927 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=7.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1866.271 E(kin)=7169.085 temperature=497.024 | | Etotal =-9035.356 grad(E)=35.848 E(BOND)=2263.628 E(ANGL)=2017.258 | | E(DIHE)=1454.317 E(IMPR)=242.918 E(VDW )=294.610 E(ELEC)=-15346.354 | | E(HARM)=0.000 E(CDIH)=14.146 E(NCS )=0.000 E(NOE )=24.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1870.128 E(kin)=7206.896 temperature=499.645 | | Etotal =-9077.024 grad(E)=35.571 E(BOND)=2269.421 E(ANGL)=2027.122 | | E(DIHE)=1467.099 E(IMPR)=239.858 E(VDW )=258.737 E(ELEC)=-15376.483 | | E(HARM)=0.000 E(CDIH)=17.889 E(NCS )=0.000 E(NOE )=19.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.277 E(kin)=49.223 temperature=3.413 | | Etotal =50.015 grad(E)=0.294 E(BOND)=48.789 E(ANGL)=37.482 | | E(DIHE)=7.296 E(IMPR)=6.876 E(VDW )=31.773 E(ELEC)=58.419 | | E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=3.113 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1777.374 E(kin)=7217.591 temperature=500.387 | | Etotal =-8994.966 grad(E)=35.637 E(BOND)=2287.188 E(ANGL)=2025.664 | | E(DIHE)=1504.124 E(IMPR)=230.701 E(VDW )=389.193 E(ELEC)=-15478.396 | | E(HARM)=0.000 E(CDIH)=17.636 E(NCS )=0.000 E(NOE )=28.924 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=504.265 E(kin)=51.012 temperature=3.537 | | Etotal =499.040 grad(E)=0.619 E(BOND)=76.854 E(ANGL)=45.333 | | E(DIHE)=64.416 E(IMPR)=14.047 E(VDW )=127.408 E(ELEC)=323.832 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=7.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1844.599 E(kin)=7268.366 temperature=503.907 | | Etotal =-9112.965 grad(E)=35.511 E(BOND)=2213.830 E(ANGL)=1976.764 | | E(DIHE)=1442.518 E(IMPR)=228.135 E(VDW )=256.783 E(ELEC)=-15273.079 | | E(HARM)=0.000 E(CDIH)=14.536 E(NCS )=0.000 E(NOE )=27.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1882.483 E(kin)=7210.567 temperature=499.900 | | Etotal =-9093.050 grad(E)=35.570 E(BOND)=2269.587 E(ANGL)=2047.623 | | E(DIHE)=1447.295 E(IMPR)=227.658 E(VDW )=240.458 E(ELEC)=-15365.111 | | E(HARM)=0.000 E(CDIH)=15.442 E(NCS )=0.000 E(NOE )=23.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.441 E(kin)=41.800 temperature=2.898 | | Etotal =44.941 grad(E)=0.271 E(BOND)=40.616 E(ANGL)=26.928 | | E(DIHE)=7.722 E(IMPR)=8.150 E(VDW )=23.509 E(ELEC)=55.121 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=3.211 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-1780.294 E(kin)=7217.396 temperature=500.373 | | Etotal =-8997.690 grad(E)=35.635 E(BOND)=2286.699 E(ANGL)=2026.274 | | E(DIHE)=1502.545 E(IMPR)=230.617 E(VDW )=385.061 E(ELEC)=-15475.249 | | E(HARM)=0.000 E(CDIH)=17.575 E(NCS )=0.000 E(NOE )=28.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=497.522 E(kin)=50.792 temperature=3.521 | | Etotal =492.381 grad(E)=0.612 E(BOND)=76.136 E(ANGL)=45.069 | | E(DIHE)=64.211 E(IMPR)=13.926 E(VDW )=128.042 E(ELEC)=319.976 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=7.551 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1879.767 E(kin)=7308.008 temperature=506.655 | | Etotal =-9187.775 grad(E)=35.418 E(BOND)=2239.218 E(ANGL)=1999.000 | | E(DIHE)=1449.362 E(IMPR)=220.775 E(VDW )=156.651 E(ELEC)=-15300.240 | | E(HARM)=0.000 E(CDIH)=20.386 E(NCS )=0.000 E(NOE )=27.073 | | 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)=-1862.976 E(kin)=7218.397 temperature=500.443 | | Etotal =-9081.373 grad(E)=35.580 E(BOND)=2268.824 E(ANGL)=2043.750 | | E(DIHE)=1444.125 E(IMPR)=237.613 E(VDW )=194.794 E(ELEC)=-15310.416 | | E(HARM)=0.000 E(CDIH)=13.703 E(NCS )=0.000 E(NOE )=26.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.631 E(kin)=47.197 temperature=3.272 | | Etotal =50.075 grad(E)=0.273 E(BOND)=50.663 E(ANGL)=28.091 | | E(DIHE)=7.030 E(IMPR)=7.312 E(VDW )=35.527 E(ELEC)=35.579 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=4.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1782.529 E(kin)=7217.423 temperature=500.375 | | Etotal =-8999.952 grad(E)=35.633 E(BOND)=2286.216 E(ANGL)=2026.746 | | E(DIHE)=1500.966 E(IMPR)=230.806 E(VDW )=379.919 E(ELEC)=-15470.794 | | E(HARM)=0.000 E(CDIH)=17.471 E(NCS )=0.000 E(NOE )=28.718 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=490.948 E(kin)=50.699 temperature=3.515 | | Etotal =485.941 grad(E)=0.605 E(BOND)=75.616 E(ANGL)=44.784 | | E(DIHE)=64.052 E(IMPR)=13.836 E(VDW )=130.145 E(ELEC)=316.807 | | E(HARM)=0.000 E(CDIH)=5.334 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 | ------------------------------------------------------------------------------- NBONDS: found 582696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1946.316 E(kin)=7232.192 temperature=501.399 | | Etotal =-9178.509 grad(E)=35.651 E(BOND)=2272.091 E(ANGL)=2049.699 | | E(DIHE)=1464.066 E(IMPR)=220.587 E(VDW )=260.884 E(ELEC)=-15482.778 | | E(HARM)=0.000 E(CDIH)=9.899 E(NCS )=0.000 E(NOE )=27.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1918.000 E(kin)=7218.793 temperature=500.470 | | Etotal =-9136.793 grad(E)=35.521 E(BOND)=2269.500 E(ANGL)=2017.771 | | E(DIHE)=1462.031 E(IMPR)=226.244 E(VDW )=263.571 E(ELEC)=-15425.930 | | E(HARM)=0.000 E(CDIH)=16.457 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 50 steps ----------------------- | E(kin)+E(total)=25.179 E(kin)=45.947 temperature=3.185 | | Etotal =50.068 grad(E)=0.222 E(BOND)=37.349 E(ANGL)=34.487 | | E(DIHE)=9.435 E(IMPR)=6.076 E(VDW )=47.424 E(ELEC)=46.013 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=5.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1786.094 E(kin)=7217.459 temperature=500.378 | | Etotal =-9003.553 grad(E)=35.630 E(BOND)=2285.776 E(ANGL)=2026.510 | | E(DIHE)=1499.941 E(IMPR)=230.686 E(VDW )=376.857 E(ELEC)=-15469.613 | | E(HARM)=0.000 E(CDIH)=17.444 E(NCS )=0.000 E(NOE )=28.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=484.947 E(kin)=50.580 temperature=3.507 | | Etotal =480.073 grad(E)=0.599 E(BOND)=74.908 E(ANGL)=44.567 | | E(DIHE)=63.529 E(IMPR)=13.707 E(VDW )=129.992 E(ELEC)=312.782 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=7.491 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1924.899 E(kin)=7255.310 temperature=503.002 | | Etotal =-9180.210 grad(E)=35.225 E(BOND)=2277.246 E(ANGL)=2027.322 | | E(DIHE)=1461.737 E(IMPR)=234.573 E(VDW )=312.376 E(ELEC)=-15536.735 | | E(HARM)=0.000 E(CDIH)=14.758 E(NCS )=0.000 E(NOE )=28.514 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1968.657 E(kin)=7208.796 temperature=499.777 | | Etotal =-9177.453 grad(E)=35.484 E(BOND)=2267.170 E(ANGL)=2037.244 | | E(DIHE)=1466.693 E(IMPR)=223.351 E(VDW )=322.225 E(ELEC)=-15536.383 | | E(HARM)=0.000 E(CDIH)=17.362 E(NCS )=0.000 E(NOE )=24.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.793 E(kin)=46.212 temperature=3.204 | | Etotal =56.424 grad(E)=0.285 E(BOND)=40.066 E(ANGL)=41.200 | | E(DIHE)=9.308 E(IMPR)=12.303 E(VDW )=26.996 E(ELEC)=57.756 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=2.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1790.775 E(kin)=7217.237 temperature=500.362 | | Etotal =-9008.012 grad(E)=35.627 E(BOND)=2285.299 E(ANGL)=2026.785 | | E(DIHE)=1499.089 E(IMPR)=230.498 E(VDW )=375.456 E(ELEC)=-15471.326 | | E(HARM)=0.000 E(CDIH)=17.442 E(NCS )=0.000 E(NOE )=28.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=479.589 E(kin)=50.491 temperature=3.500 | | Etotal =474.761 grad(E)=0.593 E(BOND)=74.277 E(ANGL)=44.516 | | E(DIHE)=62.947 E(IMPR)=13.722 E(VDW )=128.678 E(ELEC)=309.065 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=7.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2025.758 E(kin)=7167.052 temperature=496.883 | | Etotal =-9192.810 grad(E)=35.406 E(BOND)=2330.611 E(ANGL)=2018.200 | | E(DIHE)=1431.197 E(IMPR)=225.526 E(VDW )=197.326 E(ELEC)=-15431.361 | | E(HARM)=0.000 E(CDIH)=15.920 E(NCS )=0.000 E(NOE )=19.770 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1971.053 E(kin)=7222.807 temperature=500.748 | | Etotal =-9193.860 grad(E)=35.406 E(BOND)=2261.712 E(ANGL)=2053.695 | | E(DIHE)=1444.075 E(IMPR)=243.566 E(VDW )=274.279 E(ELEC)=-15507.542 | | E(HARM)=0.000 E(CDIH)=13.326 E(NCS )=0.000 E(NOE )=23.028 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.469 E(kin)=56.697 temperature=3.931 | | Etotal =63.728 grad(E)=0.440 E(BOND)=40.056 E(ANGL)=41.575 | | E(DIHE)=10.978 E(IMPR)=9.940 E(VDW )=45.403 E(ELEC)=56.792 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=4.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1795.282 E(kin)=7217.376 temperature=500.372 | | Etotal =-9012.658 grad(E)=35.621 E(BOND)=2284.709 E(ANGL)=2027.458 | | E(DIHE)=1497.714 E(IMPR)=230.825 E(VDW )=372.927 E(ELEC)=-15472.231 | | E(HARM)=0.000 E(CDIH)=17.339 E(NCS )=0.000 E(NOE )=28.601 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=474.417 E(kin)=50.663 temperature=3.512 | | Etotal =469.794 grad(E)=0.591 E(BOND)=73.708 E(ANGL)=44.643 | | E(DIHE)=62.769 E(IMPR)=13.792 E(VDW )=128.238 E(ELEC)=305.361 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=7.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4839 SELRPN: 0 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : -0.00013 -0.01618 0.00729 ang. mom. [amu A/ps] : 77633.54155 67078.47057 87899.06310 kin. ener. [Kcal/mol] : 0.09108 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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 12559 exclusions, 4287 interactions(1-4) and 8272 GB exclusions NBONDS: found 581790 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)=-827.887 E(kin)=7306.680 temperature=506.563 | | Etotal =-8134.566 grad(E)=34.923 E(BOND)=2285.900 E(ANGL)=2076.812 | | E(DIHE)=2385.329 E(IMPR)=315.737 E(VDW )=197.326 E(ELEC)=-15431.361 | | E(HARM)=0.000 E(CDIH)=15.920 E(NCS )=0.000 E(NOE )=19.770 | | 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 581975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-948.870 E(kin)=7180.450 temperature=497.812 | | Etotal =-8129.320 grad(E)=35.732 E(BOND)=2348.097 E(ANGL)=2068.327 | | E(DIHE)=2294.366 E(IMPR)=297.445 E(VDW )=253.957 E(ELEC)=-15446.215 | | E(HARM)=0.000 E(CDIH)=23.350 E(NCS )=0.000 E(NOE )=31.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-900.685 E(kin)=7225.709 temperature=500.949 | | Etotal =-8126.393 grad(E)=35.728 E(BOND)=2328.982 E(ANGL)=2077.235 | | E(DIHE)=2328.000 E(IMPR)=303.199 E(VDW )=225.718 E(ELEC)=-15427.640 | | E(HARM)=0.000 E(CDIH)=15.707 E(NCS )=0.000 E(NOE )=22.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.167 E(kin)=60.184 temperature=4.172 | | Etotal =71.611 grad(E)=0.457 E(BOND)=53.070 E(ANGL)=47.774 | | E(DIHE)=25.377 E(IMPR)=9.319 E(VDW )=30.770 E(ELEC)=46.889 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=5.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-969.203 E(kin)=7313.693 temperature=507.049 | | Etotal =-8282.897 grad(E)=35.377 E(BOND)=2250.808 E(ANGL)=2000.167 | | E(DIHE)=2313.657 E(IMPR)=255.003 E(VDW )=185.178 E(ELEC)=-15331.218 | | E(HARM)=0.000 E(CDIH)=19.923 E(NCS )=0.000 E(NOE )=23.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-961.954 E(kin)=7218.331 temperature=500.438 | | Etotal =-8180.285 grad(E)=35.592 E(BOND)=2306.224 E(ANGL)=2042.993 | | E(DIHE)=2310.750 E(IMPR)=272.751 E(VDW )=179.907 E(ELEC)=-15336.382 | | E(HARM)=0.000 E(CDIH)=17.977 E(NCS )=0.000 E(NOE )=25.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.059 E(kin)=60.573 temperature=4.199 | | Etotal =61.589 grad(E)=0.402 E(BOND)=48.945 E(ANGL)=52.505 | | E(DIHE)=5.742 E(IMPR)=13.168 E(VDW )=53.367 E(ELEC)=78.466 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=5.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-931.319 E(kin)=7222.020 temperature=500.694 | | Etotal =-8153.339 grad(E)=35.660 E(BOND)=2317.603 E(ANGL)=2060.114 | | E(DIHE)=2319.375 E(IMPR)=287.975 E(VDW )=202.812 E(ELEC)=-15382.011 | | E(HARM)=0.000 E(CDIH)=16.842 E(NCS )=0.000 E(NOE )=23.950 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=47.180 E(kin)=60.491 temperature=4.194 | | Etotal =72.019 grad(E)=0.436 E(BOND)=52.302 E(ANGL)=53.035 | | E(DIHE)=20.319 E(IMPR)=19.023 E(VDW )=49.215 E(ELEC)=79.118 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=5.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-953.410 E(kin)=7242.700 temperature=502.127 | | Etotal =-8196.109 grad(E)=35.482 E(BOND)=2239.310 E(ANGL)=2029.536 | | E(DIHE)=2287.596 E(IMPR)=268.568 E(VDW )=247.543 E(ELEC)=-15299.304 | | E(HARM)=0.000 E(CDIH)=12.095 E(NCS )=0.000 E(NOE )=18.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-951.896 E(kin)=7208.645 temperature=499.766 | | Etotal =-8160.541 grad(E)=35.553 E(BOND)=2304.847 E(ANGL)=2039.721 | | E(DIHE)=2296.958 E(IMPR)=256.941 E(VDW )=226.714 E(ELEC)=-15327.493 | | E(HARM)=0.000 E(CDIH)=14.218 E(NCS )=0.000 E(NOE )=27.553 | | 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)=25.809 E(kin)=58.355 temperature=4.046 | | Etotal =61.031 grad(E)=0.416 E(BOND)=44.403 E(ANGL)=49.975 | | E(DIHE)=13.452 E(IMPR)=5.971 E(VDW )=20.032 E(ELEC)=31.969 | | E(HARM)=0.000 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=6.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-938.178 E(kin)=7217.561 temperature=500.385 | | Etotal =-8155.740 grad(E)=35.624 E(BOND)=2313.351 E(ANGL)=2053.316 | | E(DIHE)=2311.902 E(IMPR)=277.631 E(VDW )=210.780 E(ELEC)=-15363.838 | | E(HARM)=0.000 E(CDIH)=15.967 E(NCS )=0.000 E(NOE )=25.151 | | 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 150 steps ----------------------- | E(kin)+E(total)=42.427 E(kin)=60.119 temperature=4.168 | | Etotal =68.637 grad(E)=0.432 E(BOND)=50.170 E(ANGL)=52.915 | | E(DIHE)=21.148 E(IMPR)=21.614 E(VDW )=43.307 E(ELEC)=71.933 | | E(HARM)=0.000 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=6.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-904.299 E(kin)=7116.603 temperature=493.385 | | Etotal =-8020.902 grad(E)=36.173 E(BOND)=2295.007 E(ANGL)=2140.445 | | E(DIHE)=2281.331 E(IMPR)=269.540 E(VDW )=252.955 E(ELEC)=-15293.657 | | E(HARM)=0.000 E(CDIH)=13.394 E(NCS )=0.000 E(NOE )=20.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-924.520 E(kin)=7204.769 temperature=499.498 | | Etotal =-8129.289 grad(E)=35.550 E(BOND)=2300.866 E(ANGL)=2036.006 | | E(DIHE)=2288.677 E(IMPR)=279.923 E(VDW )=223.495 E(ELEC)=-15293.792 | | E(HARM)=0.000 E(CDIH)=13.205 E(NCS )=0.000 E(NOE )=22.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.441 E(kin)=51.605 temperature=3.578 | | Etotal =57.045 grad(E)=0.371 E(BOND)=40.848 E(ANGL)=46.695 | | E(DIHE)=12.779 E(IMPR)=5.102 E(VDW )=27.192 E(ELEC)=28.752 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=4.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-934.764 E(kin)=7214.363 temperature=500.163 | | Etotal =-8149.127 grad(E)=35.606 E(BOND)=2310.230 E(ANGL)=2048.989 | | E(DIHE)=2306.096 E(IMPR)=278.204 E(VDW )=213.958 E(ELEC)=-15346.327 | | E(HARM)=0.000 E(CDIH)=15.277 E(NCS )=0.000 E(NOE )=24.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=39.840 E(kin)=58.371 temperature=4.047 | | Etotal =66.917 grad(E)=0.419 E(BOND)=48.313 E(ANGL)=51.974 | | E(DIHE)=21.850 E(IMPR)=18.918 E(VDW )=40.271 E(ELEC)=70.763 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=6.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : -0.01410 0.06429 -0.04219 ang. mom. [amu A/ps] :-203468.43175 -73423.96293 -68353.94703 kin. ener. [Kcal/mol] : 1.76734 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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)=-1079.002 E(kin)=6821.018 temperature=472.893 | | Etotal =-7900.020 grad(E)=35.626 E(BOND)=2247.251 E(ANGL)=2201.268 | | E(DIHE)=2281.331 E(IMPR)=377.356 E(VDW )=252.955 E(ELEC)=-15293.657 | | E(HARM)=0.000 E(CDIH)=13.394 E(NCS )=0.000 E(NOE )=20.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1621.285 E(kin)=6853.836 temperature=475.168 | | Etotal =-8475.121 grad(E)=35.062 E(BOND)=2222.948 E(ANGL)=2012.442 | | E(DIHE)=2270.927 E(IMPR)=303.655 E(VDW )=353.730 E(ELEC)=-15675.158 | | E(HARM)=0.000 E(CDIH)=6.926 E(NCS )=0.000 E(NOE )=29.408 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1443.574 E(kin)=6918.525 temperature=479.653 | | Etotal =-8362.099 grad(E)=35.058 E(BOND)=2245.209 E(ANGL)=1971.453 | | E(DIHE)=2275.438 E(IMPR)=317.368 E(VDW )=245.013 E(ELEC)=-15455.643 | | E(HARM)=0.000 E(CDIH)=12.689 E(NCS )=0.000 E(NOE )=26.374 | | 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)=178.024 E(kin)=59.011 temperature=4.091 | | Etotal =142.125 grad(E)=0.268 E(BOND)=39.913 E(ANGL)=60.793 | | E(DIHE)=6.813 E(IMPR)=17.237 E(VDW )=53.477 E(ELEC)=116.502 | | E(HARM)=0.000 E(CDIH)=4.770 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 584087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1764.043 E(kin)=6864.431 temperature=475.903 | | Etotal =-8628.474 grad(E)=34.546 E(BOND)=2194.268 E(ANGL)=1945.797 | | E(DIHE)=2281.541 E(IMPR)=293.132 E(VDW )=267.424 E(ELEC)=-15660.072 | | E(HARM)=0.000 E(CDIH)=22.340 E(NCS )=0.000 E(NOE )=27.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1720.514 E(kin)=6868.472 temperature=476.183 | | Etotal =-8588.986 grad(E)=34.745 E(BOND)=2219.876 E(ANGL)=1912.821 | | E(DIHE)=2285.643 E(IMPR)=283.249 E(VDW )=341.207 E(ELEC)=-15672.722 | | E(HARM)=0.000 E(CDIH)=15.201 E(NCS )=0.000 E(NOE )=25.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.095 E(kin)=29.806 temperature=2.066 | | Etotal =41.829 grad(E)=0.211 E(BOND)=31.093 E(ANGL)=32.360 | | E(DIHE)=11.779 E(IMPR)=6.452 E(VDW )=34.682 E(ELEC)=42.031 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=5.692 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1582.044 E(kin)=6893.498 temperature=477.918 | | Etotal =-8475.543 grad(E)=34.902 E(BOND)=2232.543 E(ANGL)=1942.137 | | E(DIHE)=2280.540 E(IMPR)=300.309 E(VDW )=293.110 E(ELEC)=-15564.182 | | E(HARM)=0.000 E(CDIH)=13.945 E(NCS )=0.000 E(NOE )=26.056 | | 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 100 steps ----------------------- | E(kin)+E(total)=189.716 E(kin)=53.025 temperature=3.676 | | Etotal =154.415 grad(E)=0.288 E(BOND)=37.951 E(ANGL)=56.841 | | E(DIHE)=10.891 E(IMPR)=21.457 E(VDW )=65.914 E(ELEC)=139.465 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=6.376 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1956.891 E(kin)=6887.457 temperature=477.499 | | Etotal =-8844.348 grad(E)=34.536 E(BOND)=2170.638 E(ANGL)=1911.332 | | E(DIHE)=2264.410 E(IMPR)=298.908 E(VDW )=186.796 E(ELEC)=-15725.467 | | E(HARM)=0.000 E(CDIH)=21.567 E(NCS )=0.000 E(NOE )=27.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1832.986 E(kin)=6876.601 temperature=476.746 | | Etotal =-8709.588 grad(E)=34.587 E(BOND)=2198.548 E(ANGL)=1890.835 | | E(DIHE)=2285.959 E(IMPR)=287.130 E(VDW )=257.819 E(ELEC)=-15669.687 | | E(HARM)=0.000 E(CDIH)=13.557 E(NCS )=0.000 E(NOE )=26.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.822 E(kin)=37.893 temperature=2.627 | | Etotal =73.426 grad(E)=0.258 E(BOND)=43.575 E(ANGL)=38.523 | | E(DIHE)=14.709 E(IMPR)=7.641 E(VDW )=40.890 E(ELEC)=44.431 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=3.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1665.692 E(kin)=6887.866 temperature=477.527 | | Etotal =-8553.558 grad(E)=34.797 E(BOND)=2221.211 E(ANGL)=1925.036 | | E(DIHE)=2282.346 E(IMPR)=295.916 E(VDW )=281.346 E(ELEC)=-15599.350 | | E(HARM)=0.000 E(CDIH)=13.816 E(NCS )=0.000 E(NOE )=26.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=197.190 E(kin)=49.158 temperature=3.408 | | Etotal =172.817 grad(E)=0.315 E(BOND)=43.011 E(ANGL)=56.863 | | E(DIHE)=12.559 E(IMPR)=19.105 E(VDW )=61.078 E(ELEC)=126.880 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=5.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1764.298 E(kin)=6920.537 temperature=479.792 | | Etotal =-8684.835 grad(E)=34.230 E(BOND)=2196.578 E(ANGL)=1892.147 | | E(DIHE)=2259.054 E(IMPR)=309.872 E(VDW )=272.164 E(ELEC)=-15650.481 | | E(HARM)=0.000 E(CDIH)=11.295 E(NCS )=0.000 E(NOE )=24.537 | | 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)=-1880.639 E(kin)=6827.022 temperature=473.309 | | Etotal =-8707.661 grad(E)=34.527 E(BOND)=2195.234 E(ANGL)=1914.014 | | E(DIHE)=2286.890 E(IMPR)=298.498 E(VDW )=252.758 E(ELEC)=-15697.049 | | E(HARM)=0.000 E(CDIH)=13.770 E(NCS )=0.000 E(NOE )=28.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.568 E(kin)=34.362 temperature=2.382 | | Etotal =72.563 grad(E)=0.242 E(BOND)=44.865 E(ANGL)=38.255 | | E(DIHE)=11.770 E(IMPR)=8.151 E(VDW )=27.037 E(ELEC)=71.075 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=6.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1719.429 E(kin)=6872.655 temperature=476.473 | | Etotal =-8592.084 grad(E)=34.729 E(BOND)=2214.717 E(ANGL)=1922.281 | | E(DIHE)=2283.482 E(IMPR)=296.561 E(VDW )=274.199 E(ELEC)=-15623.775 | | E(HARM)=0.000 E(CDIH)=13.804 E(NCS )=0.000 E(NOE )=26.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=196.910 E(kin)=52.931 temperature=3.670 | | Etotal =167.835 grad(E)=0.321 E(BOND)=44.913 E(ANGL)=53.045 | | E(DIHE)=12.522 E(IMPR)=17.076 E(VDW )=55.981 E(ELEC)=122.990 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=5.956 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : -0.02033 0.06460 0.00481 ang. mom. [amu A/ps] : 151454.62457 -78638.24110 96265.12473 kin. ener. [Kcal/mol] : 1.33271 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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)=-2091.126 E(kin)=6458.516 temperature=447.761 | | Etotal =-8549.642 grad(E)=33.813 E(BOND)=2153.326 E(ANGL)=1946.643 | | E(DIHE)=2259.054 E(IMPR)=433.820 E(VDW )=272.164 E(ELEC)=-15650.481 | | E(HARM)=0.000 E(CDIH)=11.295 E(NCS )=0.000 E(NOE )=24.537 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2477.779 E(kin)=6454.888 temperature=447.509 | | Etotal =-8932.667 grad(E)=33.645 E(BOND)=2126.589 E(ANGL)=1809.970 | | E(DIHE)=2278.867 E(IMPR)=319.735 E(VDW )=134.783 E(ELEC)=-15646.229 | | E(HARM)=0.000 E(CDIH)=18.827 E(NCS )=0.000 E(NOE )=24.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2325.113 E(kin)=6538.801 temperature=453.327 | | Etotal =-8863.914 grad(E)=33.584 E(BOND)=2119.942 E(ANGL)=1852.885 | | E(DIHE)=2269.603 E(IMPR)=354.730 E(VDW )=218.828 E(ELEC)=-15721.096 | | E(HARM)=0.000 E(CDIH)=13.830 E(NCS )=0.000 E(NOE )=27.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.405 E(kin)=47.308 temperature=3.280 | | Etotal =132.151 grad(E)=0.249 E(BOND)=40.020 E(ANGL)=37.133 | | E(DIHE)=9.867 E(IMPR)=23.622 E(VDW )=41.074 E(ELEC)=50.165 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=3.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2507.124 E(kin)=6493.063 temperature=450.156 | | Etotal =-9000.186 grad(E)=33.238 E(BOND)=2106.001 E(ANGL)=1733.425 | | E(DIHE)=2290.978 E(IMPR)=321.518 E(VDW )=352.663 E(ELEC)=-15843.969 | | E(HARM)=0.000 E(CDIH)=16.785 E(NCS )=0.000 E(NOE )=22.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2483.228 E(kin)=6494.267 temperature=450.240 | | Etotal =-8977.495 grad(E)=33.346 E(BOND)=2114.286 E(ANGL)=1776.138 | | E(DIHE)=2294.643 E(IMPR)=314.462 E(VDW )=219.183 E(ELEC)=-15736.700 | | E(HARM)=0.000 E(CDIH)=14.673 E(NCS )=0.000 E(NOE )=25.820 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.747 E(kin)=37.319 temperature=2.587 | | Etotal =52.610 grad(E)=0.145 E(BOND)=31.309 E(ANGL)=31.013 | | E(DIHE)=8.526 E(IMPR)=11.364 E(VDW )=92.839 E(ELEC)=104.521 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=3.097 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2404.171 E(kin)=6516.534 temperature=451.783 | | Etotal =-8920.704 grad(E)=33.465 E(BOND)=2117.114 E(ANGL)=1814.512 | | E(DIHE)=2282.123 E(IMPR)=334.596 E(VDW )=219.006 E(ELEC)=-15728.898 | | E(HARM)=0.000 E(CDIH)=14.252 E(NCS )=0.000 E(NOE )=26.592 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.313 E(kin)=48.075 temperature=3.333 | | Etotal =115.503 grad(E)=0.236 E(BOND)=36.041 E(ANGL)=51.408 | | E(DIHE)=15.549 E(IMPR)=27.367 E(VDW )=71.785 E(ELEC)=82.349 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=3.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2663.203 E(kin)=6550.399 temperature=454.131 | | Etotal =-9213.602 grad(E)=32.853 E(BOND)=2077.825 E(ANGL)=1786.274 | | E(DIHE)=2263.968 E(IMPR)=343.693 E(VDW )=321.155 E(ELEC)=-16040.204 | | E(HARM)=0.000 E(CDIH)=8.384 E(NCS )=0.000 E(NOE )=25.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2520.316 E(kin)=6511.937 temperature=451.465 | | Etotal =-9032.252 grad(E)=33.246 E(BOND)=2108.102 E(ANGL)=1771.038 | | E(DIHE)=2288.138 E(IMPR)=322.444 E(VDW )=376.401 E(ELEC)=-15937.862 | | E(HARM)=0.000 E(CDIH)=13.076 E(NCS )=0.000 E(NOE )=26.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.556 E(kin)=44.725 temperature=3.101 | | Etotal =87.175 grad(E)=0.173 E(BOND)=35.714 E(ANGL)=26.748 | | E(DIHE)=12.880 E(IMPR)=11.945 E(VDW )=19.180 E(ELEC)=58.555 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=2.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2442.886 E(kin)=6515.001 temperature=451.677 | | Etotal =-8957.887 grad(E)=33.392 E(BOND)=2114.110 E(ANGL)=1800.021 | | E(DIHE)=2284.128 E(IMPR)=330.545 E(VDW )=271.471 E(ELEC)=-15798.553 | | E(HARM)=0.000 E(CDIH)=13.860 E(NCS )=0.000 E(NOE )=26.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.591 E(kin)=47.035 temperature=3.261 | | Etotal =119.131 grad(E)=0.240 E(BOND)=36.182 E(ANGL)=49.197 | | E(DIHE)=14.984 E(IMPR)=24.077 E(VDW )=95.201 E(ELEC)=123.965 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=3.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2547.016 E(kin)=6466.227 temperature=448.296 | | Etotal =-9013.243 grad(E)=33.361 E(BOND)=2190.299 E(ANGL)=1713.314 | | E(DIHE)=2282.564 E(IMPR)=349.023 E(VDW )=377.279 E(ELEC)=-15968.503 | | E(HARM)=0.000 E(CDIH)=15.886 E(NCS )=0.000 E(NOE )=26.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2597.472 E(kin)=6474.711 temperature=448.884 | | Etotal =-9072.183 grad(E)=33.164 E(BOND)=2107.494 E(ANGL)=1785.937 | | E(DIHE)=2267.473 E(IMPR)=329.533 E(VDW )=386.788 E(ELEC)=-15987.144 | | E(HARM)=0.000 E(CDIH)=11.290 E(NCS )=0.000 E(NOE )=26.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.471 E(kin)=37.857 temperature=2.625 | | Etotal =67.945 grad(E)=0.234 E(BOND)=40.737 E(ANGL)=24.479 | | E(DIHE)=8.237 E(IMPR)=10.505 E(VDW )=30.778 E(ELEC)=43.287 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=4.476 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2481.532 E(kin)=6504.929 temperature=450.979 | | Etotal =-8986.461 grad(E)=33.335 E(BOND)=2112.456 E(ANGL)=1796.500 | | E(DIHE)=2279.964 E(IMPR)=330.292 E(VDW )=300.300 E(ELEC)=-15845.701 | | E(HARM)=0.000 E(CDIH)=13.218 E(NCS )=0.000 E(NOE )=26.511 | | 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)=131.477 E(kin)=48.186 temperature=3.341 | | Etotal =119.364 grad(E)=0.258 E(BOND)=37.483 E(ANGL)=44.747 | | E(DIHE)=15.407 E(IMPR)=21.507 E(VDW )=97.609 E(ELEC)=136.611 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=3.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : 0.07088 0.03776 -0.05182 ang. mom. [amu A/ps] : 79730.85105 70480.57361 -8716.78733 kin. ener. [Kcal/mol] : 2.64146 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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)=-2685.361 E(kin)=6183.786 temperature=428.714 | | Etotal =-8869.147 grad(E)=33.003 E(BOND)=2146.525 E(ANGL)=1761.575 | | E(DIHE)=2282.564 E(IMPR)=488.632 E(VDW )=377.279 E(ELEC)=-15968.503 | | E(HARM)=0.000 E(CDIH)=15.886 E(NCS )=0.000 E(NOE )=26.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3140.635 E(kin)=6155.451 temperature=426.750 | | Etotal =-9296.087 grad(E)=32.285 E(BOND)=2045.893 E(ANGL)=1741.708 | | E(DIHE)=2258.524 E(IMPR)=369.692 E(VDW )=287.797 E(ELEC)=-16036.251 | | E(HARM)=0.000 E(CDIH)=9.587 E(NCS )=0.000 E(NOE )=26.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2967.839 E(kin)=6185.725 temperature=428.849 | | Etotal =-9153.564 grad(E)=32.737 E(BOND)=2072.069 E(ANGL)=1740.535 | | E(DIHE)=2267.786 E(IMPR)=381.759 E(VDW )=324.574 E(ELEC)=-15979.506 | | E(HARM)=0.000 E(CDIH)=13.107 E(NCS )=0.000 E(NOE )=26.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.116 E(kin)=46.572 temperature=3.229 | | Etotal =112.444 grad(E)=0.251 E(BOND)=49.308 E(ANGL)=23.090 | | E(DIHE)=7.997 E(IMPR)=28.353 E(VDW )=36.915 E(ELEC)=27.146 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=3.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3346.676 E(kin)=6188.349 temperature=429.031 | | Etotal =-9535.025 grad(E)=32.015 E(BOND)=2072.439 E(ANGL)=1627.838 | | E(DIHE)=2269.403 E(IMPR)=319.535 E(VDW )=338.878 E(ELEC)=-16201.019 | | E(HARM)=0.000 E(CDIH)=8.685 E(NCS )=0.000 E(NOE )=29.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3204.706 E(kin)=6156.103 temperature=426.795 | | Etotal =-9360.809 grad(E)=32.434 E(BOND)=2043.827 E(ANGL)=1701.914 | | E(DIHE)=2280.404 E(IMPR)=345.120 E(VDW )=349.967 E(ELEC)=-16126.102 | | E(HARM)=0.000 E(CDIH)=14.097 E(NCS )=0.000 E(NOE )=29.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.048 E(kin)=41.619 temperature=2.885 | | Etotal =85.642 grad(E)=0.276 E(BOND)=38.528 E(ANGL)=38.586 | | E(DIHE)=6.878 E(IMPR)=21.361 E(VDW )=42.972 E(ELEC)=85.475 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=4.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3086.272 E(kin)=6170.914 temperature=427.822 | | Etotal =-9257.186 grad(E)=32.586 E(BOND)=2057.948 E(ANGL)=1721.224 | | E(DIHE)=2274.095 E(IMPR)=363.440 E(VDW )=337.271 E(ELEC)=-16052.804 | | E(HARM)=0.000 E(CDIH)=13.602 E(NCS )=0.000 E(NOE )=28.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.899 E(kin)=46.582 temperature=3.230 | | Etotal =143.968 grad(E)=0.304 E(BOND)=46.446 E(ANGL)=37.201 | | E(DIHE)=9.769 E(IMPR)=31.075 E(VDW )=42.022 E(ELEC)=96.923 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=4.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3395.019 E(kin)=6091.800 temperature=422.337 | | Etotal =-9486.819 grad(E)=32.520 E(BOND)=2091.448 E(ANGL)=1709.201 | | E(DIHE)=2272.122 E(IMPR)=335.582 E(VDW )=363.473 E(ELEC)=-16301.348 | | E(HARM)=0.000 E(CDIH)=19.186 E(NCS )=0.000 E(NOE )=23.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3357.415 E(kin)=6135.493 temperature=425.366 | | Etotal =-9492.908 grad(E)=32.203 E(BOND)=2012.108 E(ANGL)=1687.969 | | E(DIHE)=2268.946 E(IMPR)=350.110 E(VDW )=351.513 E(ELEC)=-16203.504 | | E(HARM)=0.000 E(CDIH)=13.689 E(NCS )=0.000 E(NOE )=26.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.792 E(kin)=35.610 temperature=2.469 | | Etotal =40.977 grad(E)=0.223 E(BOND)=32.707 E(ANGL)=36.372 | | E(DIHE)=8.718 E(IMPR)=14.780 E(VDW )=26.526 E(ELEC)=51.812 | | E(HARM)=0.000 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=3.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3176.653 E(kin)=6159.107 temperature=427.003 | | Etotal =-9335.760 grad(E)=32.458 E(BOND)=2042.668 E(ANGL)=1710.139 | | E(DIHE)=2272.379 E(IMPR)=358.997 E(VDW )=342.018 E(ELEC)=-16103.037 | | E(HARM)=0.000 E(CDIH)=13.631 E(NCS )=0.000 E(NOE )=27.445 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.327 E(kin)=46.348 temperature=3.213 | | Etotal =163.479 grad(E)=0.333 E(BOND)=47.557 E(ANGL)=40.117 | | E(DIHE)=9.739 E(IMPR)=27.497 E(VDW )=38.169 E(ELEC)=110.473 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=4.364 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3362.987 E(kin)=6127.494 temperature=424.812 | | Etotal =-9490.481 grad(E)=32.007 E(BOND)=2016.663 E(ANGL)=1693.269 | | E(DIHE)=2277.922 E(IMPR)=353.592 E(VDW )=437.764 E(ELEC)=-16309.720 | | E(HARM)=0.000 E(CDIH)=17.702 E(NCS )=0.000 E(NOE )=22.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3422.299 E(kin)=6125.128 temperature=424.648 | | Etotal =-9547.427 grad(E)=32.125 E(BOND)=2006.495 E(ANGL)=1681.066 | | E(DIHE)=2280.674 E(IMPR)=352.131 E(VDW )=382.776 E(ELEC)=-16295.132 | | E(HARM)=0.000 E(CDIH)=16.224 E(NCS )=0.000 E(NOE )=28.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.279 E(kin)=37.269 temperature=2.584 | | Etotal =54.753 grad(E)=0.219 E(BOND)=36.135 E(ANGL)=15.818 | | E(DIHE)=5.085 E(IMPR)=10.220 E(VDW )=24.051 E(ELEC)=24.424 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=4.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3238.065 E(kin)=6150.612 temperature=426.414 | | Etotal =-9388.677 grad(E)=32.375 E(BOND)=2033.625 E(ANGL)=1702.871 | | E(DIHE)=2274.452 E(IMPR)=357.280 E(VDW )=352.208 E(ELEC)=-16151.061 | | E(HARM)=0.000 E(CDIH)=14.279 E(NCS )=0.000 E(NOE )=27.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=190.581 E(kin)=46.635 temperature=3.233 | | Etotal =170.862 grad(E)=0.341 E(BOND)=47.624 E(ANGL)=37.790 | | E(DIHE)=9.513 E(IMPR)=24.536 E(VDW )=39.354 E(ELEC)=127.362 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=4.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : -0.02944 -0.01194 0.01452 ang. mom. [amu A/ps] : -85945.38782 176466.87800 -31879.86040 kin. ener. [Kcal/mol] : 0.35266 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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)=-3534.290 E(kin)=5801.959 temperature=402.243 | | Etotal =-9336.249 grad(E)=31.773 E(BOND)=1979.312 E(ANGL)=1743.415 | | E(DIHE)=2277.922 E(IMPR)=495.029 E(VDW )=437.764 E(ELEC)=-16309.720 | | E(HARM)=0.000 E(CDIH)=17.702 E(NCS )=0.000 E(NOE )=22.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4051.748 E(kin)=5818.676 temperature=403.402 | | Etotal =-9870.424 grad(E)=30.701 E(BOND)=1893.581 E(ANGL)=1574.568 | | E(DIHE)=2279.607 E(IMPR)=365.145 E(VDW )=382.446 E(ELEC)=-16400.304 | | E(HARM)=0.000 E(CDIH)=11.806 E(NCS )=0.000 E(NOE )=22.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3859.413 E(kin)=5833.345 temperature=404.419 | | Etotal =-9692.758 grad(E)=31.166 E(BOND)=1915.355 E(ANGL)=1640.095 | | E(DIHE)=2276.831 E(IMPR)=405.649 E(VDW )=409.354 E(ELEC)=-16383.572 | | E(HARM)=0.000 E(CDIH)=15.677 E(NCS )=0.000 E(NOE )=27.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.355 E(kin)=43.331 temperature=3.004 | | Etotal =133.547 grad(E)=0.303 E(BOND)=39.713 E(ANGL)=42.893 | | E(DIHE)=9.022 E(IMPR)=30.490 E(VDW )=25.116 E(ELEC)=36.017 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=7.002 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4208.690 E(kin)=5751.295 temperature=398.730 | | Etotal =-9959.984 grad(E)=30.508 E(BOND)=1913.681 E(ANGL)=1588.977 | | E(DIHE)=2271.847 E(IMPR)=342.877 E(VDW )=395.883 E(ELEC)=-16512.714 | | E(HARM)=0.000 E(CDIH)=12.460 E(NCS )=0.000 E(NOE )=27.006 | | 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)=-4117.863 E(kin)=5786.793 temperature=401.191 | | Etotal =-9904.656 grad(E)=30.840 E(BOND)=1887.530 E(ANGL)=1606.053 | | E(DIHE)=2280.670 E(IMPR)=352.048 E(VDW )=331.246 E(ELEC)=-16400.653 | | E(HARM)=0.000 E(CDIH)=14.561 E(NCS )=0.000 E(NOE )=23.889 | | 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)=65.184 E(kin)=39.751 temperature=2.756 | | Etotal =76.807 grad(E)=0.262 E(BOND)=32.820 E(ANGL)=32.985 | | E(DIHE)=7.293 E(IMPR)=12.664 E(VDW )=33.238 E(ELEC)=55.413 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=3.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3988.638 E(kin)=5810.069 temperature=402.805 | | Etotal =-9798.707 grad(E)=31.003 E(BOND)=1901.443 E(ANGL)=1623.074 | | E(DIHE)=2278.751 E(IMPR)=378.848 E(VDW )=370.300 E(ELEC)=-16392.112 | | E(HARM)=0.000 E(CDIH)=15.119 E(NCS )=0.000 E(NOE )=25.871 | | 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 100 steps ----------------------- | E(kin)+E(total)=177.093 E(kin)=47.651 temperature=3.304 | | Etotal =151.962 grad(E)=0.327 E(BOND)=38.996 E(ANGL)=41.876 | | E(DIHE)=8.425 E(IMPR)=35.542 E(VDW )=48.918 E(ELEC)=47.506 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=5.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4197.598 E(kin)=5776.619 temperature=400.486 | | Etotal =-9974.217 grad(E)=30.394 E(BOND)=1903.687 E(ANGL)=1555.988 | | E(DIHE)=2300.754 E(IMPR)=367.337 E(VDW )=344.985 E(ELEC)=-16487.404 | | E(HARM)=0.000 E(CDIH)=9.434 E(NCS )=0.000 E(NOE )=31.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4152.850 E(kin)=5768.353 temperature=399.913 | | Etotal =-9921.203 grad(E)=30.826 E(BOND)=1893.017 E(ANGL)=1611.298 | | E(DIHE)=2288.348 E(IMPR)=356.380 E(VDW )=389.268 E(ELEC)=-16497.465 | | E(HARM)=0.000 E(CDIH)=10.723 E(NCS )=0.000 E(NOE )=27.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.000 E(kin)=45.434 temperature=3.150 | | Etotal =53.573 grad(E)=0.291 E(BOND)=32.773 E(ANGL)=31.399 | | E(DIHE)=7.458 E(IMPR)=14.489 E(VDW )=44.514 E(ELEC)=36.786 | | E(HARM)=0.000 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=3.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4043.375 E(kin)=5796.163 temperature=401.841 | | Etotal =-9839.539 grad(E)=30.944 E(BOND)=1898.634 E(ANGL)=1619.149 | | E(DIHE)=2281.950 E(IMPR)=371.359 E(VDW )=376.622 E(ELEC)=-16427.230 | | E(HARM)=0.000 E(CDIH)=13.654 E(NCS )=0.000 E(NOE )=26.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.253 E(kin)=50.878 temperature=3.527 | | Etotal =140.307 grad(E)=0.326 E(BOND)=37.251 E(ANGL)=39.096 | | E(DIHE)=9.291 E(IMPR)=32.005 E(VDW )=48.330 E(ELEC)=66.499 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=5.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4252.899 E(kin)=5801.652 temperature=402.221 | | Etotal =-10054.550 grad(E)=30.374 E(BOND)=1863.924 E(ANGL)=1549.404 | | E(DIHE)=2278.350 E(IMPR)=351.669 E(VDW )=404.945 E(ELEC)=-16541.103 | | E(HARM)=0.000 E(CDIH)=8.678 E(NCS )=0.000 E(NOE )=29.583 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4235.145 E(kin)=5777.487 temperature=400.546 | | Etotal =-10012.631 grad(E)=30.701 E(BOND)=1877.953 E(ANGL)=1595.067 | | E(DIHE)=2278.181 E(IMPR)=343.211 E(VDW )=374.131 E(ELEC)=-16522.007 | | E(HARM)=0.000 E(CDIH)=12.521 E(NCS )=0.000 E(NOE )=28.312 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.874 E(kin)=36.440 temperature=2.526 | | Etotal =43.637 grad(E)=0.315 E(BOND)=33.649 E(ANGL)=35.048 | | E(DIHE)=7.920 E(IMPR)=12.858 E(VDW )=20.471 E(ELEC)=30.201 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=2.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4091.318 E(kin)=5791.494 temperature=401.517 | | Etotal =-9882.812 grad(E)=30.883 E(BOND)=1893.464 E(ANGL)=1613.128 | | E(DIHE)=2281.008 E(IMPR)=364.322 E(VDW )=376.000 E(ELEC)=-16450.924 | | E(HARM)=0.000 E(CDIH)=13.370 E(NCS )=0.000 E(NOE )=26.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.088 E(kin)=48.361 temperature=3.353 | | Etotal =144.424 grad(E)=0.340 E(BOND)=37.470 E(ANGL)=39.525 | | E(DIHE)=9.115 E(IMPR)=30.954 E(VDW )=43.102 E(ELEC)=72.311 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=4.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : -0.05052 0.06807 0.02324 ang. mom. [amu A/ps] :-116769.52033 -4966.32628-174872.97841 kin. ener. [Kcal/mol] : 2.23388 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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)=-4462.042 E(kin)=5441.789 temperature=377.273 | | Etotal =-9903.831 grad(E)=30.235 E(BOND)=1830.010 E(ANGL)=1593.369 | | E(DIHE)=2278.350 E(IMPR)=492.337 E(VDW )=404.945 E(ELEC)=-16541.103 | | E(HARM)=0.000 E(CDIH)=8.678 E(NCS )=0.000 E(NOE )=29.583 | | 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 595891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4812.114 E(kin)=5431.618 temperature=376.567 | | Etotal =-10243.731 grad(E)=29.665 E(BOND)=1832.193 E(ANGL)=1469.929 | | E(DIHE)=2293.359 E(IMPR)=347.808 E(VDW )=424.138 E(ELEC)=-16652.840 | | E(HARM)=0.000 E(CDIH)=11.616 E(NCS )=0.000 E(NOE )=30.065 | | 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)=-4709.049 E(kin)=5452.071 temperature=377.985 | | Etotal =-10161.120 grad(E)=29.976 E(BOND)=1845.005 E(ANGL)=1541.667 | | E(DIHE)=2278.491 E(IMPR)=379.174 E(VDW )=389.573 E(ELEC)=-16634.835 | | E(HARM)=0.000 E(CDIH)=11.510 E(NCS )=0.000 E(NOE )=28.296 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.628 E(kin)=51.734 temperature=3.587 | | Etotal =79.101 grad(E)=0.253 E(BOND)=28.581 E(ANGL)=30.638 | | E(DIHE)=8.697 E(IMPR)=31.237 E(VDW )=20.215 E(ELEC)=42.933 | | E(HARM)=0.000 E(CDIH)=3.238 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 | ------------------------------------------------------------------------------- NBONDS: found 596079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5007.978 E(kin)=5410.292 temperature=375.089 | | Etotal =-10418.271 grad(E)=29.403 E(BOND)=1797.420 E(ANGL)=1462.178 | | E(DIHE)=2285.726 E(IMPR)=334.461 E(VDW )=442.022 E(ELEC)=-16785.704 | | E(HARM)=0.000 E(CDIH)=11.796 E(NCS )=0.000 E(NOE )=33.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4889.898 E(kin)=5432.423 temperature=376.623 | | Etotal =-10322.321 grad(E)=29.744 E(BOND)=1825.613 E(ANGL)=1504.847 | | E(DIHE)=2280.831 E(IMPR)=338.697 E(VDW )=443.126 E(ELEC)=-16754.278 | | E(HARM)=0.000 E(CDIH)=11.159 E(NCS )=0.000 E(NOE )=27.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.270 E(kin)=39.642 temperature=2.748 | | Etotal =74.570 grad(E)=0.221 E(BOND)=39.164 E(ANGL)=32.336 | | E(DIHE)=6.924 E(IMPR)=9.761 E(VDW )=13.470 E(ELEC)=62.468 | | E(HARM)=0.000 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=3.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4799.474 E(kin)=5442.247 temperature=377.304 | | Etotal =-10241.720 grad(E)=29.860 E(BOND)=1835.309 E(ANGL)=1523.257 | | E(DIHE)=2279.661 E(IMPR)=358.935 E(VDW )=416.350 E(ELEC)=-16694.557 | | E(HARM)=0.000 E(CDIH)=11.334 E(NCS )=0.000 E(NOE )=27.990 | | 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 100 steps ----------------------- | E(kin)+E(total)=123.703 E(kin)=47.122 temperature=3.267 | | Etotal =111.379 grad(E)=0.264 E(BOND)=35.628 E(ANGL)=36.484 | | E(DIHE)=7.947 E(IMPR)=30.743 E(VDW )=31.812 E(ELEC)=80.246 | | E(HARM)=0.000 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=3.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5034.529 E(kin)=5425.241 temperature=376.125 | | Etotal =-10459.770 grad(E)=29.671 E(BOND)=1804.132 E(ANGL)=1481.106 | | E(DIHE)=2289.158 E(IMPR)=316.065 E(VDW )=556.220 E(ELEC)=-16941.281 | | E(HARM)=0.000 E(CDIH)=12.265 E(NCS )=0.000 E(NOE )=22.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5004.405 E(kin)=5413.360 temperature=375.302 | | Etotal =-10417.765 grad(E)=29.582 E(BOND)=1811.355 E(ANGL)=1485.597 | | E(DIHE)=2274.865 E(IMPR)=346.643 E(VDW )=445.041 E(ELEC)=-16821.768 | | E(HARM)=0.000 E(CDIH)=11.872 E(NCS )=0.000 E(NOE )=28.630 | | 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)=12.225 E(kin)=27.785 temperature=1.926 | | Etotal =30.783 grad(E)=0.133 E(BOND)=33.103 E(ANGL)=25.186 | | E(DIHE)=7.692 E(IMPR)=17.296 E(VDW )=71.378 E(ELEC)=96.321 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=2.820 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4867.784 E(kin)=5432.618 temperature=376.637 | | Etotal =-10300.402 grad(E)=29.768 E(BOND)=1827.324 E(ANGL)=1510.704 | | E(DIHE)=2278.062 E(IMPR)=354.838 E(VDW )=425.913 E(ELEC)=-16736.960 | | E(HARM)=0.000 E(CDIH)=11.513 E(NCS )=0.000 E(NOE )=28.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.943 E(kin)=43.853 temperature=3.040 | | Etotal =124.391 grad(E)=0.264 E(BOND)=36.592 E(ANGL)=37.603 | | E(DIHE)=8.182 E(IMPR)=27.629 E(VDW )=50.556 E(ELEC)=104.793 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=3.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5069.763 E(kin)=5456.415 temperature=378.287 | | Etotal =-10526.178 grad(E)=29.374 E(BOND)=1752.462 E(ANGL)=1494.243 | | E(DIHE)=2257.609 E(IMPR)=369.652 E(VDW )=485.390 E(ELEC)=-16917.576 | | E(HARM)=0.000 E(CDIH)=12.028 E(NCS )=0.000 E(NOE )=20.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5075.166 E(kin)=5413.065 temperature=375.281 | | Etotal =-10488.232 grad(E)=29.542 E(BOND)=1808.118 E(ANGL)=1482.072 | | E(DIHE)=2280.964 E(IMPR)=345.916 E(VDW )=495.473 E(ELEC)=-16936.494 | | E(HARM)=0.000 E(CDIH)=11.294 E(NCS )=0.000 E(NOE )=24.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.977 E(kin)=40.490 temperature=2.807 | | Etotal =45.383 grad(E)=0.149 E(BOND)=36.037 E(ANGL)=29.720 | | E(DIHE)=10.189 E(IMPR)=16.021 E(VDW )=23.634 E(ELEC)=43.195 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=3.020 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4919.630 E(kin)=5427.730 temperature=376.298 | | Etotal =-10347.359 grad(E)=29.711 E(BOND)=1822.523 E(ANGL)=1503.546 | | E(DIHE)=2278.788 E(IMPR)=352.608 E(VDW )=443.303 E(ELEC)=-16786.844 | | E(HARM)=0.000 E(CDIH)=11.458 E(NCS )=0.000 E(NOE )=27.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.631 E(kin)=43.862 temperature=3.041 | | Etotal =136.875 grad(E)=0.260 E(BOND)=37.391 E(ANGL)=37.882 | | E(DIHE)=8.817 E(IMPR)=25.527 E(VDW )=54.441 E(ELEC)=127.152 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=3.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : 0.01950 0.04217 -0.06688 ang. mom. [amu A/ps] : 48083.44452 -51904.75592 -20734.03051 kin. ener. [Kcal/mol] : 1.91732 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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)=-5244.086 E(kin)=5120.587 temperature=355.004 | | Etotal =-10364.672 grad(E)=29.355 E(BOND)=1721.495 E(ANGL)=1538.854 | | E(DIHE)=2257.609 E(IMPR)=517.513 E(VDW )=485.390 E(ELEC)=-16917.576 | | E(HARM)=0.000 E(CDIH)=12.028 E(NCS )=0.000 E(NOE )=20.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5648.728 E(kin)=5096.376 temperature=353.325 | | Etotal =-10745.104 grad(E)=28.753 E(BOND)=1673.630 E(ANGL)=1440.275 | | E(DIHE)=2299.113 E(IMPR)=361.277 E(VDW )=517.745 E(ELEC)=-17081.556 | | E(HARM)=0.000 E(CDIH)=13.420 E(NCS )=0.000 E(NOE )=30.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5546.084 E(kin)=5097.449 temperature=353.400 | | Etotal =-10643.534 grad(E)=28.960 E(BOND)=1736.991 E(ANGL)=1454.715 | | E(DIHE)=2280.781 E(IMPR)=388.703 E(VDW )=491.441 E(ELEC)=-17034.355 | | E(HARM)=0.000 E(CDIH)=12.754 E(NCS )=0.000 E(NOE )=25.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.080 E(kin)=54.641 temperature=3.788 | | Etotal =89.498 grad(E)=0.304 E(BOND)=31.557 E(ANGL)=28.234 | | E(DIHE)=10.987 E(IMPR)=38.434 E(VDW )=24.727 E(ELEC)=50.607 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=3.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5758.974 E(kin)=5040.896 temperature=349.479 | | Etotal =-10799.870 grad(E)=28.846 E(BOND)=1687.985 E(ANGL)=1412.109 | | E(DIHE)=2287.807 E(IMPR)=326.161 E(VDW )=578.076 E(ELEC)=-17140.837 | | E(HARM)=0.000 E(CDIH)=12.940 E(NCS )=0.000 E(NOE )=35.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5743.187 E(kin)=5061.303 temperature=350.894 | | Etotal =-10804.491 grad(E)=28.743 E(BOND)=1718.422 E(ANGL)=1429.123 | | E(DIHE)=2288.744 E(IMPR)=348.365 E(VDW )=564.454 E(ELEC)=-17192.603 | | E(HARM)=0.000 E(CDIH)=11.171 E(NCS )=0.000 E(NOE )=27.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.931 E(kin)=43.691 temperature=3.029 | | Etotal =61.220 grad(E)=0.271 E(BOND)=31.248 E(ANGL)=23.657 | | E(DIHE)=7.320 E(IMPR)=13.689 E(VDW )=33.390 E(ELEC)=70.068 | | E(HARM)=0.000 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=5.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5644.636 E(kin)=5079.376 temperature=352.147 | | Etotal =-10724.012 grad(E)=28.852 E(BOND)=1727.706 E(ANGL)=1441.919 | | E(DIHE)=2284.763 E(IMPR)=368.534 E(VDW )=527.947 E(ELEC)=-17113.479 | | E(HARM)=0.000 E(CDIH)=11.963 E(NCS )=0.000 E(NOE )=26.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.748 E(kin)=52.668 temperature=3.651 | | Etotal =111.156 grad(E)=0.308 E(BOND)=32.746 E(ANGL)=29.020 | | E(DIHE)=10.149 E(IMPR)=35.200 E(VDW )=46.860 E(ELEC)=99.979 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=4.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5836.610 E(kin)=5066.721 temperature=351.270 | | Etotal =-10903.331 grad(E)=28.762 E(BOND)=1722.385 E(ANGL)=1372.232 | | E(DIHE)=2270.702 E(IMPR)=323.274 E(VDW )=505.270 E(ELEC)=-17140.457 | | E(HARM)=0.000 E(CDIH)=16.783 E(NCS )=0.000 E(NOE )=26.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5762.351 E(kin)=5058.782 temperature=350.719 | | Etotal =-10821.134 grad(E)=28.727 E(BOND)=1725.605 E(ANGL)=1413.256 | | E(DIHE)=2280.639 E(IMPR)=335.946 E(VDW )=570.911 E(ELEC)=-17188.381 | | E(HARM)=0.000 E(CDIH)=13.445 E(NCS )=0.000 E(NOE )=27.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.116 E(kin)=40.599 temperature=2.815 | | Etotal =59.730 grad(E)=0.262 E(BOND)=33.671 E(ANGL)=27.908 | | E(DIHE)=5.081 E(IMPR)=11.552 E(VDW )=56.360 E(ELEC)=39.455 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=5.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5683.874 E(kin)=5072.512 temperature=351.671 | | Etotal =-10756.386 grad(E)=28.810 E(BOND)=1727.006 E(ANGL)=1432.365 | | E(DIHE)=2283.388 E(IMPR)=357.671 E(VDW )=542.269 E(ELEC)=-17138.446 | | E(HARM)=0.000 E(CDIH)=12.457 E(NCS )=0.000 E(NOE )=26.905 | | 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 150 steps ----------------------- | E(kin)+E(total)=127.233 E(kin)=49.929 temperature=3.462 | | Etotal =107.343 grad(E)=0.299 E(BOND)=33.072 E(ANGL)=31.680 | | E(DIHE)=9.003 E(IMPR)=33.264 E(VDW )=54.157 E(ELEC)=91.813 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=4.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5860.141 E(kin)=4990.161 temperature=345.962 | | Etotal =-10850.302 grad(E)=29.145 E(BOND)=1713.875 E(ANGL)=1479.147 | | E(DIHE)=2282.024 E(IMPR)=341.850 E(VDW )=508.357 E(ELEC)=-17211.548 | | E(HARM)=0.000 E(CDIH)=16.137 E(NCS )=0.000 E(NOE )=19.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5821.764 E(kin)=5050.848 temperature=350.169 | | Etotal =-10872.612 grad(E)=28.640 E(BOND)=1712.524 E(ANGL)=1416.116 | | E(DIHE)=2274.809 E(IMPR)=345.626 E(VDW )=499.731 E(ELEC)=-17158.830 | | E(HARM)=0.000 E(CDIH)=12.731 E(NCS )=0.000 E(NOE )=24.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.946 E(kin)=42.292 temperature=2.932 | | Etotal =52.981 grad(E)=0.280 E(BOND)=32.974 E(ANGL)=25.996 | | E(DIHE)=6.426 E(IMPR)=11.996 E(VDW )=15.188 E(ELEC)=41.680 | | E(HARM)=0.000 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=4.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5718.347 E(kin)=5067.096 temperature=351.296 | | Etotal =-10785.443 grad(E)=28.768 E(BOND)=1723.385 E(ANGL)=1428.303 | | E(DIHE)=2281.243 E(IMPR)=354.660 E(VDW )=531.634 E(ELEC)=-17143.542 | | E(HARM)=0.000 E(CDIH)=12.525 E(NCS )=0.000 E(NOE )=26.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.468 E(kin)=49.039 temperature=3.400 | | Etotal =108.979 grad(E)=0.304 E(BOND)=33.637 E(ANGL)=31.164 | | E(DIHE)=9.215 E(IMPR)=29.884 E(VDW )=50.957 E(ELEC)=82.670 | | E(HARM)=0.000 E(CDIH)=2.800 E(NCS )=0.000 E(NOE )=4.641 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : 0.00541 -0.04595 -0.00875 ang. mom. [amu A/ps] : -92122.65728 -43271.91928 35585.79475 kin. ener. [Kcal/mol] : 0.64111 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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)=-5943.646 E(kin)=4752.834 temperature=329.508 | | Etotal =-10696.480 grad(E)=29.223 E(BOND)=1685.181 E(ANGL)=1524.923 | | E(DIHE)=2282.024 E(IMPR)=478.590 E(VDW )=508.357 E(ELEC)=-17211.548 | | E(HARM)=0.000 E(CDIH)=16.137 E(NCS )=0.000 E(NOE )=19.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6534.676 E(kin)=4670.378 temperature=323.792 | | Etotal =-11205.055 grad(E)=27.974 E(BOND)=1655.247 E(ANGL)=1313.971 | | E(DIHE)=2291.713 E(IMPR)=300.893 E(VDW )=615.281 E(ELEC)=-17418.979 | | E(HARM)=0.000 E(CDIH)=18.425 E(NCS )=0.000 E(NOE )=18.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6385.752 E(kin)=4757.950 temperature=329.863 | | Etotal =-11143.702 grad(E)=28.066 E(BOND)=1659.861 E(ANGL)=1349.565 | | E(DIHE)=2282.628 E(IMPR)=347.121 E(VDW )=490.361 E(ELEC)=-17309.085 | | E(HARM)=0.000 E(CDIH)=11.839 E(NCS )=0.000 E(NOE )=24.009 | | 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 50 steps ----------------------- | E(kin)+E(total)=187.079 E(kin)=69.451 temperature=4.815 | | Etotal =131.903 grad(E)=0.338 E(BOND)=35.313 E(ANGL)=46.521 | | E(DIHE)=5.621 E(IMPR)=36.494 E(VDW )=48.599 E(ELEC)=44.298 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=3.786 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6667.010 E(kin)=4766.313 temperature=330.443 | | Etotal =-11433.324 grad(E)=27.380 E(BOND)=1612.931 E(ANGL)=1305.352 | | E(DIHE)=2281.699 E(IMPR)=313.233 E(VDW )=628.986 E(ELEC)=-17627.555 | | E(HARM)=0.000 E(CDIH)=10.107 E(NCS )=0.000 E(NOE )=41.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6631.533 E(kin)=4706.063 temperature=326.266 | | Etotal =-11337.596 grad(E)=27.707 E(BOND)=1636.830 E(ANGL)=1310.575 | | E(DIHE)=2287.287 E(IMPR)=311.008 E(VDW )=627.955 E(ELEC)=-17548.985 | | E(HARM)=0.000 E(CDIH)=12.042 E(NCS )=0.000 E(NOE )=25.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.587 E(kin)=36.591 temperature=2.537 | | Etotal =55.646 grad(E)=0.163 E(BOND)=27.055 E(ANGL)=24.124 | | E(DIHE)=6.526 E(IMPR)=14.861 E(VDW )=23.617 E(ELEC)=55.962 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=6.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6508.643 E(kin)=4732.006 temperature=328.064 | | Etotal =-11240.649 grad(E)=27.886 E(BOND)=1648.346 E(ANGL)=1330.070 | | E(DIHE)=2284.957 E(IMPR)=329.064 E(VDW )=559.158 E(ELEC)=-17429.035 | | E(HARM)=0.000 E(CDIH)=11.940 E(NCS )=0.000 E(NOE )=24.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.787 E(kin)=61.272 temperature=4.248 | | Etotal =140.165 grad(E)=0.320 E(BOND)=33.498 E(ANGL)=41.870 | | E(DIHE)=6.520 E(IMPR)=33.202 E(VDW )=78.695 E(ELEC)=130.135 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=5.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6752.254 E(kin)=4759.357 temperature=329.960 | | Etotal =-11511.610 grad(E)=27.520 E(BOND)=1621.500 E(ANGL)=1318.995 | | E(DIHE)=2293.389 E(IMPR)=309.403 E(VDW )=671.516 E(ELEC)=-17756.876 | | E(HARM)=0.000 E(CDIH)=7.867 E(NCS )=0.000 E(NOE )=22.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6712.905 E(kin)=4698.616 temperature=325.749 | | Etotal =-11411.521 grad(E)=27.583 E(BOND)=1626.770 E(ANGL)=1314.257 | | E(DIHE)=2292.201 E(IMPR)=304.181 E(VDW )=657.897 E(ELEC)=-17641.758 | | E(HARM)=0.000 E(CDIH)=8.746 E(NCS )=0.000 E(NOE )=26.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.099 E(kin)=27.694 temperature=1.920 | | Etotal =34.291 grad(E)=0.100 E(BOND)=30.246 E(ANGL)=19.392 | | E(DIHE)=7.553 E(IMPR)=10.122 E(VDW )=13.357 E(ELEC)=35.040 | | E(HARM)=0.000 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=5.088 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6576.730 E(kin)=4720.876 temperature=327.293 | | Etotal =-11297.606 grad(E)=27.785 E(BOND)=1641.154 E(ANGL)=1324.799 | | E(DIHE)=2287.372 E(IMPR)=320.770 E(VDW )=592.071 E(ELEC)=-17499.943 | | E(HARM)=0.000 E(CDIH)=10.876 E(NCS )=0.000 E(NOE )=25.296 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.362 E(kin)=54.829 temperature=3.801 | | Etotal =141.342 grad(E)=0.303 E(BOND)=34.007 E(ANGL)=36.738 | | E(DIHE)=7.682 E(IMPR)=30.111 E(VDW )=79.716 E(ELEC)=147.496 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=5.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6791.729 E(kin)=4674.365 temperature=324.068 | | Etotal =-11466.093 grad(E)=27.520 E(BOND)=1624.435 E(ANGL)=1340.736 | | E(DIHE)=2266.397 E(IMPR)=316.342 E(VDW )=712.626 E(ELEC)=-17766.186 | | E(HARM)=0.000 E(CDIH)=17.098 E(NCS )=0.000 E(NOE )=22.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6833.039 E(kin)=4690.200 temperature=325.166 | | Etotal =-11523.238 grad(E)=27.441 E(BOND)=1614.087 E(ANGL)=1308.177 | | E(DIHE)=2283.940 E(IMPR)=314.983 E(VDW )=707.734 E(ELEC)=-17786.936 | | E(HARM)=0.000 E(CDIH)=9.496 E(NCS )=0.000 E(NOE )=25.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.413 E(kin)=31.514 temperature=2.185 | | Etotal =32.022 grad(E)=0.127 E(BOND)=28.452 E(ANGL)=13.984 | | E(DIHE)=8.771 E(IMPR)=12.989 E(VDW )=24.809 E(ELEC)=34.862 | | E(HARM)=0.000 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=4.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6640.807 E(kin)=4713.207 temperature=326.761 | | Etotal =-11354.014 grad(E)=27.699 E(BOND)=1634.387 E(ANGL)=1320.644 | | E(DIHE)=2286.514 E(IMPR)=319.323 E(VDW )=620.987 E(ELEC)=-17571.691 | | E(HARM)=0.000 E(CDIH)=10.531 E(NCS )=0.000 E(NOE )=25.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=191.266 E(kin)=51.763 temperature=3.589 | | Etotal =157.433 grad(E)=0.309 E(BOND)=34.743 E(ANGL)=33.361 | | E(DIHE)=8.106 E(IMPR)=26.990 E(VDW )=86.187 E(ELEC)=179.063 | | E(HARM)=0.000 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=5.044 | | 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] : 26.53162 -7.38558 -1.46699 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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : 0.00150 0.01340 -0.04880 ang. mom. [amu A/ps] : 30849.07645 108227.13234 179495.45353 kin. ener. [Kcal/mol] : 0.74119 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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)=-7005.463 E(kin)=4322.987 temperature=299.707 | | Etotal =-11328.450 grad(E)=27.654 E(BOND)=1596.360 E(ANGL)=1383.797 | | E(DIHE)=2266.397 E(IMPR)=439.000 E(VDW )=712.626 E(ELEC)=-17766.186 | | E(HARM)=0.000 E(CDIH)=17.098 E(NCS )=0.000 E(NOE )=22.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7506.963 E(kin)=4360.484 temperature=302.307 | | Etotal =-11867.447 grad(E)=26.680 E(BOND)=1587.512 E(ANGL)=1219.906 | | E(DIHE)=2292.820 E(IMPR)=292.930 E(VDW )=593.493 E(ELEC)=-17895.448 | | E(HARM)=0.000 E(CDIH)=13.847 E(NCS )=0.000 E(NOE )=27.492 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7315.083 E(kin)=4389.695 temperature=304.332 | | Etotal =-11704.779 grad(E)=26.982 E(BOND)=1582.647 E(ANGL)=1267.802 | | E(DIHE)=2280.964 E(IMPR)=319.254 E(VDW )=663.505 E(ELEC)=-17859.185 | | E(HARM)=0.000 E(CDIH)=12.589 E(NCS )=0.000 E(NOE )=27.646 | | 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)=157.699 E(kin)=41.364 temperature=2.868 | | Etotal =135.424 grad(E)=0.320 E(BOND)=37.548 E(ANGL)=34.201 | | E(DIHE)=7.447 E(IMPR)=36.012 E(VDW )=34.160 E(ELEC)=57.984 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=2.551 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7530.311 E(kin)=4375.407 temperature=303.342 | | Etotal =-11905.718 grad(E)=26.667 E(BOND)=1566.961 E(ANGL)=1255.021 | | E(DIHE)=2263.018 E(IMPR)=292.847 E(VDW )=569.282 E(ELEC)=-17888.966 | | E(HARM)=0.000 E(CDIH)=10.198 E(NCS )=0.000 E(NOE )=25.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7504.861 E(kin)=4330.253 temperature=300.211 | | Etotal =-11835.114 grad(E)=26.755 E(BOND)=1566.175 E(ANGL)=1242.529 | | E(DIHE)=2284.737 E(IMPR)=290.768 E(VDW )=596.194 E(ELEC)=-17853.467 | | E(HARM)=0.000 E(CDIH)=11.073 E(NCS )=0.000 E(NOE )=26.878 | | 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)=12.527 E(kin)=27.834 temperature=1.930 | | Etotal =29.789 grad(E)=0.134 E(BOND)=24.334 E(ANGL)=23.700 | | E(DIHE)=10.119 E(IMPR)=15.271 E(VDW )=11.831 E(ELEC)=32.120 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=2.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7409.972 E(kin)=4359.974 temperature=302.272 | | Etotal =-11769.946 grad(E)=26.869 E(BOND)=1574.411 E(ANGL)=1255.165 | | E(DIHE)=2282.850 E(IMPR)=305.011 E(VDW )=629.849 E(ELEC)=-17856.326 | | E(HARM)=0.000 E(CDIH)=11.831 E(NCS )=0.000 E(NOE )=27.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.686 E(kin)=46.111 temperature=3.197 | | Etotal =117.730 grad(E)=0.270 E(BOND)=32.693 E(ANGL)=32.022 | | E(DIHE)=9.082 E(IMPR)=31.111 E(VDW )=42.262 E(ELEC)=46.959 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=2.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7618.704 E(kin)=4276.665 temperature=296.496 | | Etotal =-11895.369 grad(E)=26.679 E(BOND)=1563.945 E(ANGL)=1253.468 | | E(DIHE)=2279.437 E(IMPR)=284.448 E(VDW )=717.173 E(ELEC)=-18029.971 | | E(HARM)=0.000 E(CDIH)=12.572 E(NCS )=0.000 E(NOE )=23.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7592.589 E(kin)=4335.611 temperature=300.583 | | Etotal =-11928.200 grad(E)=26.663 E(BOND)=1562.783 E(ANGL)=1247.308 | | E(DIHE)=2265.673 E(IMPR)=287.581 E(VDW )=687.299 E(ELEC)=-18014.182 | | E(HARM)=0.000 E(CDIH)=12.493 E(NCS )=0.000 E(NOE )=22.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.326 E(kin)=25.532 temperature=1.770 | | Etotal =28.496 grad(E)=0.179 E(BOND)=32.967 E(ANGL)=17.788 | | E(DIHE)=7.322 E(IMPR)=11.846 E(VDW )=62.292 E(ELEC)=89.850 | | E(HARM)=0.000 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=1.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7470.844 E(kin)=4351.853 temperature=301.709 | | Etotal =-11822.697 grad(E)=26.800 E(BOND)=1570.535 E(ANGL)=1252.546 | | E(DIHE)=2277.124 E(IMPR)=299.201 E(VDW )=648.999 E(ELEC)=-17908.945 | | E(HARM)=0.000 E(CDIH)=12.052 E(NCS )=0.000 E(NOE )=25.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.164 E(kin)=42.032 temperature=2.914 | | Etotal =122.786 grad(E)=0.262 E(BOND)=33.240 E(ANGL)=28.333 | | E(DIHE)=11.766 E(IMPR)=27.560 E(VDW )=56.724 E(ELEC)=98.481 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=3.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7632.152 E(kin)=4369.938 temperature=302.962 | | Etotal =-12002.090 grad(E)=26.671 E(BOND)=1526.065 E(ANGL)=1238.917 | | E(DIHE)=2266.007 E(IMPR)=287.279 E(VDW )=692.066 E(ELEC)=-18050.404 | | E(HARM)=0.000 E(CDIH)=17.209 E(NCS )=0.000 E(NOE )=20.770 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7606.531 E(kin)=4331.576 temperature=300.303 | | Etotal =-11938.108 grad(E)=26.654 E(BOND)=1565.845 E(ANGL)=1241.002 | | E(DIHE)=2263.659 E(IMPR)=286.886 E(VDW )=679.086 E(ELEC)=-18012.453 | | E(HARM)=0.000 E(CDIH)=12.005 E(NCS )=0.000 E(NOE )=25.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.855 E(kin)=26.955 temperature=1.869 | | Etotal =31.468 grad(E)=0.157 E(BOND)=31.015 E(ANGL)=28.670 | | E(DIHE)=9.450 E(IMPR)=8.470 E(VDW )=22.708 E(ELEC)=31.728 | | E(HARM)=0.000 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=4.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7504.766 E(kin)=4346.784 temperature=301.357 | | Etotal =-11851.550 grad(E)=26.764 E(BOND)=1569.362 E(ANGL)=1249.660 | | E(DIHE)=2273.758 E(IMPR)=296.122 E(VDW )=656.521 E(ELEC)=-17934.822 | | E(HARM)=0.000 E(CDIH)=12.040 E(NCS )=0.000 E(NOE )=25.808 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.349 E(kin)=39.796 temperature=2.759 | | Etotal =118.542 grad(E)=0.248 E(BOND)=32.761 E(ANGL)=28.854 | | E(DIHE)=12.655 E(IMPR)=24.820 E(VDW )=52.076 E(ELEC)=97.644 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=3.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : 0.01231 0.05639 0.03789 ang. mom. [amu A/ps] : -15056.36679 146451.08406 -34084.71916 kin. ener. [Kcal/mol] : 1.37833 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7974.743 E(kin)=3922.106 temperature=271.915 | | Etotal =-11896.849 grad(E)=26.967 E(BOND)=1501.396 E(ANGL)=1280.647 | | E(DIHE)=2266.007 E(IMPR)=375.460 E(VDW )=692.066 E(ELEC)=-18050.404 | | E(HARM)=0.000 E(CDIH)=17.209 E(NCS )=0.000 E(NOE )=20.770 | | 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 613683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8264.347 E(kin)=4042.229 temperature=280.243 | | Etotal =-12306.576 grad(E)=25.805 E(BOND)=1429.845 E(ANGL)=1165.840 | | E(DIHE)=2269.170 E(IMPR)=289.265 E(VDW )=664.754 E(ELEC)=-18156.107 | | E(HARM)=0.000 E(CDIH)=8.534 E(NCS )=0.000 E(NOE )=22.123 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8170.524 E(kin)=4004.034 temperature=277.595 | | Etotal =-12174.558 grad(E)=26.255 E(BOND)=1501.215 E(ANGL)=1215.131 | | E(DIHE)=2264.366 E(IMPR)=296.533 E(VDW )=655.182 E(ELEC)=-18141.431 | | E(HARM)=0.000 E(CDIH)=10.162 E(NCS )=0.000 E(NOE )=24.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.613 E(kin)=40.589 temperature=2.814 | | Etotal =82.202 grad(E)=0.276 E(BOND)=33.943 E(ANGL)=22.733 | | E(DIHE)=5.506 E(IMPR)=19.873 E(VDW )=13.859 E(ELEC)=45.818 | | E(HARM)=0.000 E(CDIH)=2.638 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 | ------------------------------------------------------------------------------- NBONDS: found 615251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8511.812 E(kin)=4022.121 temperature=278.849 | | Etotal =-12533.933 grad(E)=25.508 E(BOND)=1416.743 E(ANGL)=1151.696 | | E(DIHE)=2278.891 E(IMPR)=268.328 E(VDW )=681.635 E(ELEC)=-18374.304 | | E(HARM)=0.000 E(CDIH)=16.657 E(NCS )=0.000 E(NOE )=26.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8400.840 E(kin)=3996.668 temperature=277.084 | | Etotal =-12397.508 grad(E)=25.874 E(BOND)=1479.008 E(ANGL)=1172.537 | | E(DIHE)=2275.552 E(IMPR)=275.374 E(VDW )=662.906 E(ELEC)=-18300.506 | | E(HARM)=0.000 E(CDIH)=11.011 E(NCS )=0.000 E(NOE )=26.611 | | 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)=61.615 E(kin)=21.657 temperature=1.501 | | Etotal =61.713 grad(E)=0.193 E(BOND)=31.416 E(ANGL)=23.885 | | E(DIHE)=6.723 E(IMPR)=10.628 E(VDW )=19.504 E(ELEC)=51.941 | | E(HARM)=0.000 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=2.244 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8285.682 E(kin)=4000.351 temperature=277.339 | | Etotal =-12286.033 grad(E)=26.065 E(BOND)=1490.112 E(ANGL)=1193.834 | | E(DIHE)=2269.959 E(IMPR)=285.953 E(VDW )=659.044 E(ELEC)=-18220.969 | | E(HARM)=0.000 E(CDIH)=10.587 E(NCS )=0.000 E(NOE )=25.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.807 E(kin)=32.739 temperature=2.270 | | Etotal =133.077 grad(E)=0.305 E(BOND)=34.538 E(ANGL)=31.579 | | E(DIHE)=8.309 E(IMPR)=19.128 E(VDW )=17.354 E(ELEC)=93.407 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=2.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8608.372 E(kin)=3958.544 temperature=274.441 | | Etotal =-12566.916 grad(E)=25.531 E(BOND)=1444.408 E(ANGL)=1166.741 | | E(DIHE)=2269.397 E(IMPR)=288.418 E(VDW )=754.291 E(ELEC)=-18524.421 | | E(HARM)=0.000 E(CDIH)=8.651 E(NCS )=0.000 E(NOE )=25.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8523.388 E(kin)=3976.761 temperature=275.704 | | Etotal =-12500.150 grad(E)=25.715 E(BOND)=1464.729 E(ANGL)=1147.660 | | E(DIHE)=2275.551 E(IMPR)=277.909 E(VDW )=741.687 E(ELEC)=-18443.369 | | E(HARM)=0.000 E(CDIH)=9.177 E(NCS )=0.000 E(NOE )=26.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.136 E(kin)=29.056 temperature=2.014 | | Etotal =52.551 grad(E)=0.119 E(BOND)=25.710 E(ANGL)=24.977 | | E(DIHE)=5.708 E(IMPR)=10.190 E(VDW )=15.207 E(ELEC)=39.520 | | E(HARM)=0.000 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=3.827 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8364.917 E(kin)=3992.488 temperature=276.794 | | Etotal =-12357.405 grad(E)=25.948 E(BOND)=1481.651 E(ANGL)=1178.442 | | E(DIHE)=2271.823 E(IMPR)=283.272 E(VDW )=686.591 E(ELEC)=-18295.102 | | E(HARM)=0.000 E(CDIH)=10.117 E(NCS )=0.000 E(NOE )=25.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.969 E(kin)=33.461 temperature=2.320 | | Etotal =151.376 grad(E)=0.306 E(BOND)=34.040 E(ANGL)=36.695 | | E(DIHE)=7.990 E(IMPR)=17.115 E(VDW )=42.375 E(ELEC)=131.639 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=3.136 | | 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 620562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8693.900 E(kin)=3964.950 temperature=274.885 | | Etotal =-12658.850 grad(E)=25.601 E(BOND)=1454.109 E(ANGL)=1156.606 | | E(DIHE)=2254.436 E(IMPR)=281.650 E(VDW )=810.001 E(ELEC)=-18650.961 | | E(HARM)=0.000 E(CDIH)=8.598 E(NCS )=0.000 E(NOE )=26.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8654.651 E(kin)=3978.035 temperature=275.792 | | Etotal =-12632.686 grad(E)=25.531 E(BOND)=1466.532 E(ANGL)=1148.027 | | E(DIHE)=2256.517 E(IMPR)=269.471 E(VDW )=796.939 E(ELEC)=-18602.983 | | E(HARM)=0.000 E(CDIH)=8.190 E(NCS )=0.000 E(NOE )=24.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.510 E(kin)=24.377 temperature=1.690 | | Etotal =36.057 grad(E)=0.164 E(BOND)=24.280 E(ANGL)=19.530 | | E(DIHE)=5.508 E(IMPR)=12.049 E(VDW )=20.766 E(ELEC)=50.212 | | E(HARM)=0.000 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=2.611 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8437.351 E(kin)=3988.875 temperature=276.544 | | Etotal =-12426.226 grad(E)=25.844 E(BOND)=1477.871 E(ANGL)=1170.839 | | E(DIHE)=2267.997 E(IMPR)=279.822 E(VDW )=714.178 E(ELEC)=-18372.072 | | E(HARM)=0.000 E(CDIH)=9.635 E(NCS )=0.000 E(NOE )=25.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.807 E(kin)=32.054 temperature=2.222 | | Etotal =178.100 grad(E)=0.331 E(BOND)=32.547 E(ANGL)=35.759 | | E(DIHE)=9.969 E(IMPR)=17.079 E(VDW )=61.136 E(ELEC)=177.201 | | E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=3.056 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : -0.00536 0.00123 0.00764 ang. mom. [amu A/ps] : 54908.66388 -50025.92175 -14288.27081 kin. ener. [Kcal/mol] : 0.02565 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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)=-8951.099 E(kin)=3607.021 temperature=250.070 | | Etotal =-12558.120 grad(E)=26.084 E(BOND)=1429.654 E(ANGL)=1195.613 | | E(DIHE)=2254.436 E(IMPR)=367.828 E(VDW )=810.001 E(ELEC)=-18650.961 | | E(HARM)=0.000 E(CDIH)=8.598 E(NCS )=0.000 E(NOE )=26.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9344.447 E(kin)=3600.833 temperature=249.641 | | Etotal =-12945.280 grad(E)=24.954 E(BOND)=1433.356 E(ANGL)=1036.766 | | E(DIHE)=2262.701 E(IMPR)=254.831 E(VDW )=835.868 E(ELEC)=-18800.944 | | E(HARM)=0.000 E(CDIH)=10.214 E(NCS )=0.000 E(NOE )=21.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9220.267 E(kin)=3653.550 temperature=253.296 | | Etotal =-12873.817 grad(E)=25.050 E(BOND)=1420.628 E(ANGL)=1065.689 | | E(DIHE)=2256.343 E(IMPR)=275.336 E(VDW )=805.210 E(ELEC)=-18733.300 | | E(HARM)=0.000 E(CDIH)=10.078 E(NCS )=0.000 E(NOE )=26.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.620 E(kin)=46.092 temperature=3.195 | | Etotal =108.771 grad(E)=0.409 E(BOND)=35.217 E(ANGL)=37.880 | | E(DIHE)=7.850 E(IMPR)=22.565 E(VDW )=27.510 E(ELEC)=58.001 | | E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=3.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9429.850 E(kin)=3634.961 temperature=252.007 | | Etotal =-13064.811 grad(E)=24.363 E(BOND)=1415.955 E(ANGL)=988.169 | | E(DIHE)=2258.867 E(IMPR)=260.679 E(VDW )=807.116 E(ELEC)=-18836.177 | | E(HARM)=0.000 E(CDIH)=15.387 E(NCS )=0.000 E(NOE )=25.192 | | 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)=-9390.353 E(kin)=3617.107 temperature=250.770 | | Etotal =-13007.460 grad(E)=24.760 E(BOND)=1402.662 E(ANGL)=1035.770 | | E(DIHE)=2262.870 E(IMPR)=260.496 E(VDW )=782.738 E(ELEC)=-18788.719 | | E(HARM)=0.000 E(CDIH)=11.326 E(NCS )=0.000 E(NOE )=25.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.238 E(kin)=31.376 temperature=2.175 | | Etotal =36.819 grad(E)=0.346 E(BOND)=39.955 E(ANGL)=27.545 | | E(DIHE)=4.136 E(IMPR)=12.172 E(VDW )=24.404 E(ELEC)=39.743 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=3.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9305.310 E(kin)=3635.328 temperature=252.033 | | Etotal =-12940.638 grad(E)=24.905 E(BOND)=1411.645 E(ANGL)=1050.729 | | E(DIHE)=2259.607 E(IMPR)=267.916 E(VDW )=793.974 E(ELEC)=-18761.009 | | E(HARM)=0.000 E(CDIH)=10.702 E(NCS )=0.000 E(NOE )=25.798 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.964 E(kin)=43.434 temperature=3.011 | | Etotal =105.159 grad(E)=0.406 E(BOND)=38.717 E(ANGL)=36.340 | | E(DIHE)=7.072 E(IMPR)=19.589 E(VDW )=28.327 E(ELEC)=56.917 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=3.375 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9450.063 E(kin)=3628.404 temperature=251.553 | | Etotal =-13078.467 grad(E)=24.350 E(BOND)=1374.459 E(ANGL)=1004.605 | | E(DIHE)=2271.689 E(IMPR)=263.239 E(VDW )=858.687 E(ELEC)=-18886.770 | | E(HARM)=0.000 E(CDIH)=12.846 E(NCS )=0.000 E(NOE )=22.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9448.480 E(kin)=3608.004 temperature=250.138 | | Etotal =-13056.484 grad(E)=24.697 E(BOND)=1397.950 E(ANGL)=1044.507 | | E(DIHE)=2260.413 E(IMPR)=256.309 E(VDW )=846.296 E(ELEC)=-18895.409 | | E(HARM)=0.000 E(CDIH)=12.152 E(NCS )=0.000 E(NOE )=21.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.299 E(kin)=30.850 temperature=2.139 | | Etotal =33.186 grad(E)=0.378 E(BOND)=35.902 E(ANGL)=26.819 | | E(DIHE)=3.912 E(IMPR)=10.624 E(VDW )=34.883 E(ELEC)=35.816 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=2.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9353.033 E(kin)=3626.220 temperature=251.401 | | Etotal =-12979.254 grad(E)=24.835 E(BOND)=1407.080 E(ANGL)=1048.655 | | E(DIHE)=2259.875 E(IMPR)=264.047 E(VDW )=811.415 E(ELEC)=-18805.809 | | E(HARM)=0.000 E(CDIH)=11.185 E(NCS )=0.000 E(NOE )=24.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.871 E(kin)=41.723 temperature=2.893 | | Etotal =103.546 grad(E)=0.409 E(BOND)=38.349 E(ANGL)=33.597 | | E(DIHE)=6.212 E(IMPR)=17.983 E(VDW )=39.356 E(ELEC)=81.249 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=3.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9475.609 E(kin)=3597.719 temperature=249.425 | | Etotal =-13073.328 grad(E)=24.767 E(BOND)=1417.747 E(ANGL)=1032.900 | | E(DIHE)=2277.391 E(IMPR)=246.121 E(VDW )=868.660 E(ELEC)=-18948.571 | | E(HARM)=0.000 E(CDIH)=11.971 E(NCS )=0.000 E(NOE )=20.454 | | 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)=-9469.612 E(kin)=3609.689 temperature=250.255 | | Etotal =-13079.300 grad(E)=24.664 E(BOND)=1396.618 E(ANGL)=1031.681 | | E(DIHE)=2270.790 E(IMPR)=255.093 E(VDW )=864.297 E(ELEC)=-18932.713 | | E(HARM)=0.000 E(CDIH)=8.944 E(NCS )=0.000 E(NOE )=25.990 | | 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)=9.373 E(kin)=27.435 temperature=1.902 | | Etotal =27.011 grad(E)=0.244 E(BOND)=38.435 E(ANGL)=21.829 | | E(DIHE)=6.233 E(IMPR)=8.511 E(VDW )=18.299 E(ELEC)=34.037 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=4.610 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9382.178 E(kin)=3622.087 temperature=251.115 | | Etotal =-13004.265 grad(E)=24.792 E(BOND)=1404.465 E(ANGL)=1044.412 | | E(DIHE)=2262.604 E(IMPR)=261.808 E(VDW )=824.635 E(ELEC)=-18837.535 | | E(HARM)=0.000 E(CDIH)=10.625 E(NCS )=0.000 E(NOE )=24.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.652 E(kin)=39.307 temperature=2.725 | | Etotal =100.501 grad(E)=0.382 E(BOND)=38.637 E(ANGL)=31.933 | | E(DIHE)=7.810 E(IMPR)=16.603 E(VDW )=42.068 E(ELEC)=90.886 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=4.062 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : 0.00691 -0.00860 -0.00013 ang. mom. [amu A/ps] : 250078.27095 20273.95677 -66108.94590 kin. ener. [Kcal/mol] : 0.03518 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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)=-9703.634 E(kin)=3279.875 temperature=227.390 | | Etotal =-12983.510 grad(E)=25.486 E(BOND)=1396.399 E(ANGL)=1068.675 | | E(DIHE)=2277.391 E(IMPR)=321.512 E(VDW )=868.660 E(ELEC)=-18948.571 | | E(HARM)=0.000 E(CDIH)=11.971 E(NCS )=0.000 E(NOE )=20.454 | | 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 627933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10166.668 E(kin)=3275.924 temperature=227.116 | | Etotal =-13442.592 grad(E)=23.866 E(BOND)=1292.957 E(ANGL)=952.393 | | E(DIHE)=2269.185 E(IMPR)=254.491 E(VDW )=862.768 E(ELEC)=-19112.771 | | E(HARM)=0.000 E(CDIH)=13.609 E(NCS )=0.000 E(NOE )=24.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9993.406 E(kin)=3301.086 temperature=228.860 | | Etotal =-13294.492 grad(E)=24.459 E(BOND)=1347.972 E(ANGL)=985.745 | | E(DIHE)=2266.678 E(IMPR)=258.557 E(VDW )=864.444 E(ELEC)=-19051.963 | | E(HARM)=0.000 E(CDIH)=9.492 E(NCS )=0.000 E(NOE )=24.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.931 E(kin)=36.562 temperature=2.535 | | Etotal =114.941 grad(E)=0.384 E(BOND)=32.005 E(ANGL)=32.977 | | E(DIHE)=6.933 E(IMPR)=14.676 E(VDW )=14.326 E(ELEC)=55.778 | | E(HARM)=0.000 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=4.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10282.947 E(kin)=3204.337 temperature=222.153 | | Etotal =-13487.284 grad(E)=24.046 E(BOND)=1355.648 E(ANGL)=953.145 | | E(DIHE)=2260.673 E(IMPR)=253.293 E(VDW )=878.383 E(ELEC)=-19220.109 | | E(HARM)=0.000 E(CDIH)=12.151 E(NCS )=0.000 E(NOE )=19.533 | | 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)=-10211.940 E(kin)=3258.214 temperature=225.888 | | Etotal =-13470.154 grad(E)=24.083 E(BOND)=1315.949 E(ANGL)=959.221 | | E(DIHE)=2262.257 E(IMPR)=247.002 E(VDW )=864.187 E(ELEC)=-19150.400 | | E(HARM)=0.000 E(CDIH)=9.427 E(NCS )=0.000 E(NOE )=22.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.042 E(kin)=24.441 temperature=1.694 | | Etotal =51.579 grad(E)=0.239 E(BOND)=21.820 E(ANGL)=16.696 | | E(DIHE)=7.472 E(IMPR)=11.634 E(VDW )=12.237 E(ELEC)=52.869 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=2.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10102.673 E(kin)=3279.650 temperature=227.374 | | Etotal =-13382.323 grad(E)=24.271 E(BOND)=1331.960 E(ANGL)=972.483 | | E(DIHE)=2264.467 E(IMPR)=252.779 E(VDW )=864.315 E(ELEC)=-19101.181 | | E(HARM)=0.000 E(CDIH)=9.459 E(NCS )=0.000 E(NOE )=23.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.279 E(kin)=37.770 temperature=2.619 | | Etotal =125.100 grad(E)=0.371 E(BOND)=31.727 E(ANGL)=29.309 | | E(DIHE)=7.539 E(IMPR)=14.448 E(VDW )=13.323 E(ELEC)=73.319 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=3.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10310.720 E(kin)=3258.370 temperature=225.899 | | Etotal =-13569.090 grad(E)=23.763 E(BOND)=1339.472 E(ANGL)=942.099 | | E(DIHE)=2252.191 E(IMPR)=251.171 E(VDW )=906.771 E(ELEC)=-19291.555 | | E(HARM)=0.000 E(CDIH)=6.484 E(NCS )=0.000 E(NOE )=24.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10277.524 E(kin)=3250.071 temperature=225.323 | | Etotal =-13527.595 grad(E)=23.977 E(BOND)=1314.321 E(ANGL)=945.015 | | E(DIHE)=2260.483 E(IMPR)=246.047 E(VDW )=895.043 E(ELEC)=-19221.486 | | E(HARM)=0.000 E(CDIH)=9.337 E(NCS )=0.000 E(NOE )=23.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.532 E(kin)=17.836 temperature=1.237 | | Etotal =25.611 grad(E)=0.128 E(BOND)=25.586 E(ANGL)=13.939 | | E(DIHE)=4.396 E(IMPR)=14.131 E(VDW )=12.602 E(ELEC)=30.376 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=3.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10160.957 E(kin)=3269.790 temperature=226.691 | | Etotal =-13430.747 grad(E)=24.173 E(BOND)=1326.080 E(ANGL)=963.327 | | E(DIHE)=2263.139 E(IMPR)=250.535 E(VDW )=874.558 E(ELEC)=-19141.283 | | E(HARM)=0.000 E(CDIH)=9.419 E(NCS )=0.000 E(NOE )=23.478 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.449 E(kin)=35.377 temperature=2.453 | | Etotal =123.862 grad(E)=0.341 E(BOND)=30.959 E(ANGL)=28.374 | | E(DIHE)=6.918 E(IMPR)=14.690 E(VDW )=19.522 E(ELEC)=84.307 | | E(HARM)=0.000 E(CDIH)=2.300 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 | ------------------------------------------------------------------------------- NBONDS: found 634342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10328.272 E(kin)=3216.840 temperature=223.020 | | Etotal =-13545.112 grad(E)=24.111 E(BOND)=1350.928 E(ANGL)=964.063 | | E(DIHE)=2255.404 E(IMPR)=258.159 E(VDW )=926.476 E(ELEC)=-19331.627 | | E(HARM)=0.000 E(CDIH)=11.543 E(NCS )=0.000 E(NOE )=19.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10362.609 E(kin)=3246.772 temperature=225.095 | | Etotal =-13609.381 grad(E)=23.853 E(BOND)=1311.495 E(ANGL)=945.441 | | E(DIHE)=2256.053 E(IMPR)=249.427 E(VDW )=945.741 E(ELEC)=-19353.103 | | E(HARM)=0.000 E(CDIH)=9.662 E(NCS )=0.000 E(NOE )=25.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.688 E(kin)=24.169 temperature=1.676 | | Etotal =32.156 grad(E)=0.152 E(BOND)=19.994 E(ANGL)=15.582 | | E(DIHE)=6.659 E(IMPR)=9.926 E(VDW )=16.379 E(ELEC)=37.122 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=2.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10211.370 E(kin)=3264.035 temperature=226.292 | | Etotal =-13475.405 grad(E)=24.093 E(BOND)=1322.434 E(ANGL)=958.856 | | E(DIHE)=2261.368 E(IMPR)=250.258 E(VDW )=892.354 E(ELEC)=-19194.238 | | E(HARM)=0.000 E(CDIH)=9.479 E(NCS )=0.000 E(NOE )=24.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.269 E(kin)=34.410 temperature=2.386 | | Etotal =133.222 grad(E)=0.335 E(BOND)=29.303 E(ANGL)=26.917 | | E(DIHE)=7.510 E(IMPR)=13.664 E(VDW )=36.096 E(ELEC)=118.693 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=3.881 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : -0.00496 0.00177 0.00244 ang. mom. [amu A/ps] : -82403.38882 52464.41194 170251.93600 kin. ener. [Kcal/mol] : 0.00974 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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)=-10648.607 E(kin)=2864.407 temperature=198.586 | | Etotal =-13513.014 grad(E)=24.296 E(BOND)=1329.396 E(ANGL)=999.854 | | E(DIHE)=2255.404 E(IMPR)=275.998 E(VDW )=926.476 E(ELEC)=-19331.627 | | E(HARM)=0.000 E(CDIH)=11.543 E(NCS )=0.000 E(NOE )=19.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11084.510 E(kin)=2868.766 temperature=198.888 | | Etotal =-13953.277 grad(E)=22.844 E(BOND)=1252.305 E(ANGL)=858.174 | | E(DIHE)=2248.938 E(IMPR)=227.245 E(VDW )=904.524 E(ELEC)=-19479.388 | | E(HARM)=0.000 E(CDIH)=7.628 E(NCS )=0.000 E(NOE )=27.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10920.840 E(kin)=2937.079 temperature=203.624 | | Etotal =-13857.919 grad(E)=23.125 E(BOND)=1257.061 E(ANGL)=894.090 | | E(DIHE)=2252.192 E(IMPR)=233.691 E(VDW )=895.741 E(ELEC)=-19426.261 | | E(HARM)=0.000 E(CDIH)=10.115 E(NCS )=0.000 E(NOE )=25.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.526 E(kin)=39.336 temperature=2.727 | | Etotal =119.379 grad(E)=0.308 E(BOND)=28.429 E(ANGL)=30.845 | | E(DIHE)=5.466 E(IMPR)=12.727 E(VDW )=10.114 E(ELEC)=65.649 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=1.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11128.071 E(kin)=2907.314 temperature=201.561 | | Etotal =-14035.385 grad(E)=22.515 E(BOND)=1227.118 E(ANGL)=871.434 | | E(DIHE)=2252.899 E(IMPR)=218.641 E(VDW )=950.148 E(ELEC)=-19587.711 | | E(HARM)=0.000 E(CDIH)=6.502 E(NCS )=0.000 E(NOE )=25.583 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11078.486 E(kin)=2891.380 temperature=200.456 | | Etotal =-13969.866 grad(E)=22.771 E(BOND)=1239.494 E(ANGL)=860.251 | | E(DIHE)=2251.291 E(IMPR)=231.258 E(VDW )=932.057 E(ELEC)=-19515.802 | | E(HARM)=0.000 E(CDIH)=7.894 E(NCS )=0.000 E(NOE )=23.691 | | 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)=19.532 E(kin)=21.757 temperature=1.508 | | Etotal =33.153 grad(E)=0.149 E(BOND)=21.301 E(ANGL)=16.171 | | E(DIHE)=4.836 E(IMPR)=10.296 E(VDW )=19.277 E(ELEC)=43.741 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=5.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10999.663 E(kin)=2914.230 temperature=202.040 | | Etotal =-13913.893 grad(E)=22.948 E(BOND)=1248.278 E(ANGL)=877.171 | | E(DIHE)=2251.741 E(IMPR)=232.474 E(VDW )=913.899 E(ELEC)=-19471.032 | | E(HARM)=0.000 E(CDIH)=9.004 E(NCS )=0.000 E(NOE )=24.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.583 E(kin)=39.146 temperature=2.714 | | Etotal =103.963 grad(E)=0.300 E(BOND)=26.610 E(ANGL)=29.879 | | E(DIHE)=5.180 E(IMPR)=11.639 E(VDW )=23.805 E(ELEC)=71.525 | | E(HARM)=0.000 E(CDIH)=2.874 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 636934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11170.012 E(kin)=2897.797 temperature=200.901 | | Etotal =-14067.809 grad(E)=22.517 E(BOND)=1229.625 E(ANGL)=864.279 | | E(DIHE)=2251.849 E(IMPR)=225.009 E(VDW )=987.171 E(ELEC)=-19662.489 | | E(HARM)=0.000 E(CDIH)=9.207 E(NCS )=0.000 E(NOE )=27.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11158.333 E(kin)=2889.895 temperature=200.353 | | Etotal =-14048.229 grad(E)=22.574 E(BOND)=1238.520 E(ANGL)=858.066 | | E(DIHE)=2257.417 E(IMPR)=220.858 E(VDW )=981.833 E(ELEC)=-19637.437 | | E(HARM)=0.000 E(CDIH)=9.021 E(NCS )=0.000 E(NOE )=23.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.597 E(kin)=13.128 temperature=0.910 | | Etotal =13.300 grad(E)=0.125 E(BOND)=18.156 E(ANGL)=13.551 | | E(DIHE)=4.928 E(IMPR)=9.683 E(VDW )=14.438 E(ELEC)=30.497 | | E(HARM)=0.000 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=3.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11052.553 E(kin)=2906.118 temperature=201.478 | | Etotal =-13958.671 grad(E)=22.824 E(BOND)=1245.025 E(ANGL)=870.802 | | E(DIHE)=2253.633 E(IMPR)=228.602 E(VDW )=936.543 E(ELEC)=-19526.500 | | E(HARM)=0.000 E(CDIH)=9.010 E(NCS )=0.000 E(NOE )=24.213 | | 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 150 steps ----------------------- | E(kin)+E(total)=128.363 E(kin)=34.795 temperature=2.412 | | Etotal =106.182 grad(E)=0.310 E(BOND)=24.558 E(ANGL)=27.157 | | E(DIHE)=5.757 E(IMPR)=12.311 E(VDW )=38.378 E(ELEC)=99.368 | | E(HARM)=0.000 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=4.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11211.768 E(kin)=2862.325 temperature=198.441 | | Etotal =-14074.093 grad(E)=22.288 E(BOND)=1244.706 E(ANGL)=855.622 | | E(DIHE)=2264.471 E(IMPR)=213.562 E(VDW )=974.370 E(ELEC)=-19658.436 | | E(HARM)=0.000 E(CDIH)=9.363 E(NCS )=0.000 E(NOE )=22.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11209.113 E(kin)=2888.642 temperature=200.266 | | Etotal =-14097.755 grad(E)=22.423 E(BOND)=1237.292 E(ANGL)=856.667 | | E(DIHE)=2253.395 E(IMPR)=213.449 E(VDW )=961.686 E(ELEC)=-19651.371 | | E(HARM)=0.000 E(CDIH)=8.995 E(NCS )=0.000 E(NOE )=22.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.022 E(kin)=21.896 temperature=1.518 | | Etotal =23.626 grad(E)=0.187 E(BOND)=20.722 E(ANGL)=14.028 | | E(DIHE)=5.877 E(IMPR)=10.158 E(VDW )=13.283 E(ELEC)=22.560 | | E(HARM)=0.000 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=3.373 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11091.693 E(kin)=2901.749 temperature=201.175 | | Etotal =-13993.442 grad(E)=22.723 E(BOND)=1243.092 E(ANGL)=867.269 | | E(DIHE)=2253.574 E(IMPR)=224.814 E(VDW )=942.829 E(ELEC)=-19557.718 | | E(HARM)=0.000 E(CDIH)=9.006 E(NCS )=0.000 E(NOE )=23.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.518 E(kin)=32.941 temperature=2.284 | | Etotal =110.556 grad(E)=0.333 E(BOND)=23.893 E(ANGL)=25.294 | | E(DIHE)=5.788 E(IMPR)=13.510 E(VDW )=35.599 E(ELEC)=102.257 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=3.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : 0.03148 -0.01221 0.00231 ang. mom. [amu A/ps] : 129490.23651 19681.37234-123547.16120 kin. ener. [Kcal/mol] : 0.33109 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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)=-11603.371 E(kin)=2453.228 temperature=170.079 | | Etotal =-14056.600 grad(E)=22.344 E(BOND)=1225.582 E(ANGL)=886.323 | | E(DIHE)=2264.471 E(IMPR)=219.479 E(VDW )=974.370 E(ELEC)=-19658.436 | | E(HARM)=0.000 E(CDIH)=9.363 E(NCS )=0.000 E(NOE )=22.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11874.660 E(kin)=2579.761 temperature=178.852 | | Etotal =-14454.420 grad(E)=20.941 E(BOND)=1131.210 E(ANGL)=802.667 | | E(DIHE)=2246.405 E(IMPR)=198.819 E(VDW )=940.181 E(ELEC)=-19806.166 | | E(HARM)=0.000 E(CDIH)=7.207 E(NCS )=0.000 E(NOE )=25.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11760.461 E(kin)=2559.190 temperature=177.426 | | Etotal =-14319.651 grad(E)=21.583 E(BOND)=1178.723 E(ANGL)=803.228 | | E(DIHE)=2250.786 E(IMPR)=201.096 E(VDW )=953.311 E(ELEC)=-19739.409 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.134 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.341 E(kin)=29.011 temperature=2.011 | | Etotal =89.732 grad(E)=0.300 E(BOND)=25.175 E(ANGL)=22.347 | | E(DIHE)=5.277 E(IMPR)=8.586 E(VDW )=9.162 E(ELEC)=47.160 | | E(HARM)=0.000 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=3.239 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11957.351 E(kin)=2528.359 temperature=175.288 | | Etotal =-14485.710 grad(E)=21.193 E(BOND)=1191.581 E(ANGL)=768.643 | | E(DIHE)=2261.884 E(IMPR)=202.326 E(VDW )=1017.017 E(ELEC)=-19955.475 | | E(HARM)=0.000 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=23.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11908.896 E(kin)=2533.606 temperature=175.652 | | Etotal =-14442.502 grad(E)=21.294 E(BOND)=1168.083 E(ANGL)=781.630 | | E(DIHE)=2257.973 E(IMPR)=199.501 E(VDW )=991.317 E(ELEC)=-19872.053 | | E(HARM)=0.000 E(CDIH)=9.284 E(NCS )=0.000 E(NOE )=21.762 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.574 E(kin)=14.083 temperature=0.976 | | Etotal =27.801 grad(E)=0.160 E(BOND)=18.617 E(ANGL)=15.989 | | E(DIHE)=4.528 E(IMPR)=6.436 E(VDW )=21.796 E(ELEC)=40.548 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=2.223 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11834.679 E(kin)=2546.398 temperature=176.539 | | Etotal =-14381.077 grad(E)=21.439 E(BOND)=1173.403 E(ANGL)=792.429 | | E(DIHE)=2254.379 E(IMPR)=200.299 E(VDW )=972.314 E(ELEC)=-19805.731 | | E(HARM)=0.000 E(CDIH)=8.882 E(NCS )=0.000 E(NOE )=22.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=101.787 E(kin)=26.146 temperature=1.813 | | Etotal =90.474 grad(E)=0.281 E(BOND)=22.770 E(ANGL)=22.229 | | E(DIHE)=6.090 E(IMPR)=7.629 E(VDW )=25.310 E(ELEC)=79.578 | | E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=3.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12019.838 E(kin)=2532.830 temperature=175.598 | | Etotal =-14552.668 grad(E)=20.951 E(BOND)=1163.574 E(ANGL)=783.816 | | E(DIHE)=2252.324 E(IMPR)=190.622 E(VDW )=1009.553 E(ELEC)=-19982.560 | | E(HARM)=0.000 E(CDIH)=7.561 E(NCS )=0.000 E(NOE )=22.442 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11977.884 E(kin)=2532.016 temperature=175.542 | | Etotal =-14509.899 grad(E)=21.115 E(BOND)=1154.245 E(ANGL)=765.358 | | E(DIHE)=2255.594 E(IMPR)=199.179 E(VDW )=1029.247 E(ELEC)=-19944.070 | | E(HARM)=0.000 E(CDIH)=8.233 E(NCS )=0.000 E(NOE )=22.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.453 E(kin)=14.876 temperature=1.031 | | Etotal =26.023 grad(E)=0.098 E(BOND)=24.328 E(ANGL)=11.269 | | E(DIHE)=3.162 E(IMPR)=7.008 E(VDW )=13.374 E(ELEC)=19.667 | | E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=3.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11882.414 E(kin)=2541.604 temperature=176.206 | | Etotal =-14424.018 grad(E)=21.331 E(BOND)=1167.017 E(ANGL)=783.405 | | E(DIHE)=2254.784 E(IMPR)=199.925 E(VDW )=991.292 E(ELEC)=-19851.844 | | E(HARM)=0.000 E(CDIH)=8.666 E(NCS )=0.000 E(NOE )=22.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.600 E(kin)=23.989 temperature=1.663 | | Etotal =96.802 grad(E)=0.281 E(BOND)=24.990 E(ANGL)=23.122 | | E(DIHE)=5.328 E(IMPR)=7.446 E(VDW )=34.742 E(ELEC)=92.755 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=3.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11996.549 E(kin)=2510.193 temperature=174.029 | | Etotal =-14506.742 grad(E)=20.995 E(BOND)=1192.061 E(ANGL)=777.935 | | E(DIHE)=2240.462 E(IMPR)=216.178 E(VDW )=1056.287 E(ELEC)=-20018.001 | | E(HARM)=0.000 E(CDIH)=6.240 E(NCS )=0.000 E(NOE )=22.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12015.053 E(kin)=2520.593 temperature=174.750 | | Etotal =-14535.647 grad(E)=21.045 E(BOND)=1158.336 E(ANGL)=772.380 | | E(DIHE)=2249.866 E(IMPR)=195.652 E(VDW )=1032.785 E(ELEC)=-19974.826 | | E(HARM)=0.000 E(CDIH)=9.216 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.992 E(kin)=16.482 temperature=1.143 | | Etotal =18.382 grad(E)=0.155 E(BOND)=23.994 E(ANGL)=13.511 | | E(DIHE)=4.275 E(IMPR)=8.584 E(VDW )=26.084 E(ELEC)=41.068 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=1.244 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11915.574 E(kin)=2536.351 temperature=175.842 | | Etotal =-14451.925 grad(E)=21.259 E(BOND)=1164.846 E(ANGL)=780.649 | | E(DIHE)=2253.555 E(IMPR)=198.857 E(VDW )=1001.665 E(ELEC)=-19882.589 | | E(HARM)=0.000 E(CDIH)=8.803 E(NCS )=0.000 E(NOE )=22.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.519 E(kin)=24.131 temperature=1.673 | | Etotal =97.205 grad(E)=0.284 E(BOND)=25.029 E(ANGL)=21.665 | | E(DIHE)=5.513 E(IMPR)=7.964 E(VDW )=37.392 E(ELEC)=98.540 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=2.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : 0.01992 0.00521 0.01270 ang. mom. [amu A/ps] : -14179.35562 76471.22809 43540.39297 kin. ener. [Kcal/mol] : 0.16926 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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)=-12321.046 E(kin)=2158.929 temperature=149.676 | | Etotal =-14479.976 grad(E)=21.135 E(BOND)=1182.170 E(ANGL)=807.583 | | E(DIHE)=2240.462 E(IMPR)=223.187 E(VDW )=1056.287 E(ELEC)=-20018.001 | | E(HARM)=0.000 E(CDIH)=6.240 E(NCS )=0.000 E(NOE )=22.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12731.516 E(kin)=2187.711 temperature=151.671 | | Etotal =-14919.227 grad(E)=19.575 E(BOND)=1093.491 E(ANGL)=722.712 | | E(DIHE)=2255.852 E(IMPR)=169.531 E(VDW )=1018.674 E(ELEC)=-20203.567 | | E(HARM)=0.000 E(CDIH)=7.195 E(NCS )=0.000 E(NOE )=16.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12564.497 E(kin)=2214.027 temperature=153.496 | | Etotal =-14778.523 grad(E)=20.006 E(BOND)=1099.589 E(ANGL)=725.492 | | E(DIHE)=2254.726 E(IMPR)=188.631 E(VDW )=1016.682 E(ELEC)=-20093.219 | | E(HARM)=0.000 E(CDIH)=8.370 E(NCS )=0.000 E(NOE )=21.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.665 E(kin)=26.845 temperature=1.861 | | Etotal =103.957 grad(E)=0.341 E(BOND)=23.827 E(ANGL)=24.415 | | E(DIHE)=5.319 E(IMPR)=9.278 E(VDW )=19.276 E(ELEC)=57.085 | | E(HARM)=0.000 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=2.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12821.670 E(kin)=2179.702 temperature=151.116 | | Etotal =-15001.372 grad(E)=19.323 E(BOND)=1084.962 E(ANGL)=690.292 | | E(DIHE)=2263.070 E(IMPR)=171.228 E(VDW )=1059.939 E(ELEC)=-20304.740 | | E(HARM)=0.000 E(CDIH)=6.389 E(NCS )=0.000 E(NOE )=27.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12787.313 E(kin)=2174.151 temperature=150.731 | | Etotal =-14961.463 grad(E)=19.553 E(BOND)=1072.059 E(ANGL)=683.081 | | E(DIHE)=2257.813 E(IMPR)=179.418 E(VDW )=1057.085 E(ELEC)=-20241.333 | | E(HARM)=0.000 E(CDIH)=7.689 E(NCS )=0.000 E(NOE )=22.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.233 E(kin)=17.436 temperature=1.209 | | Etotal =23.210 grad(E)=0.201 E(BOND)=22.295 E(ANGL)=15.535 | | E(DIHE)=3.444 E(IMPR)=8.286 E(VDW )=17.229 E(ELEC)=34.411 | | E(HARM)=0.000 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=3.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12675.905 E(kin)=2194.089 temperature=152.113 | | Etotal =-14869.993 grad(E)=19.780 E(BOND)=1085.824 E(ANGL)=704.286 | | E(DIHE)=2256.270 E(IMPR)=184.025 E(VDW )=1036.883 E(ELEC)=-20167.276 | | E(HARM)=0.000 E(CDIH)=8.030 E(NCS )=0.000 E(NOE )=21.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.702 E(kin)=30.164 temperature=2.091 | | Etotal =118.489 grad(E)=0.360 E(BOND)=26.867 E(ANGL)=29.468 | | E(DIHE)=4.739 E(IMPR)=9.929 E(VDW )=27.245 E(ELEC)=87.783 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=3.256 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12834.039 E(kin)=2141.094 temperature=148.439 | | Etotal =-14975.133 grad(E)=19.493 E(BOND)=1091.745 E(ANGL)=684.593 | | E(DIHE)=2252.684 E(IMPR)=170.691 E(VDW )=1116.747 E(ELEC)=-20322.025 | | E(HARM)=0.000 E(CDIH)=8.661 E(NCS )=0.000 E(NOE )=21.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12854.024 E(kin)=2164.229 temperature=150.043 | | Etotal =-15018.253 grad(E)=19.435 E(BOND)=1066.232 E(ANGL)=684.814 | | E(DIHE)=2249.981 E(IMPR)=168.872 E(VDW )=1104.111 E(ELEC)=-20321.784 | | E(HARM)=0.000 E(CDIH)=8.031 E(NCS )=0.000 E(NOE )=21.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.871 E(kin)=17.681 temperature=1.226 | | Etotal =20.502 grad(E)=0.177 E(BOND)=23.496 E(ANGL)=13.130 | | E(DIHE)=3.702 E(IMPR)=8.825 E(VDW )=20.588 E(ELEC)=33.576 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=1.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12735.278 E(kin)=2184.135 temperature=151.423 | | Etotal =-14919.413 grad(E)=19.665 E(BOND)=1079.293 E(ANGL)=697.796 | | E(DIHE)=2254.173 E(IMPR)=178.974 E(VDW )=1059.292 E(ELEC)=-20218.779 | | E(HARM)=0.000 E(CDIH)=8.030 E(NCS )=0.000 E(NOE )=21.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.522 E(kin)=30.148 temperature=2.090 | | Etotal =119.935 grad(E)=0.351 E(BOND)=27.396 E(ANGL)=26.845 | | E(DIHE)=5.322 E(IMPR)=11.946 E(VDW )=40.503 E(ELEC)=104.010 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=2.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12896.270 E(kin)=2172.256 temperature=150.600 | | Etotal =-15068.526 grad(E)=19.338 E(BOND)=1066.545 E(ANGL)=675.923 | | E(DIHE)=2248.951 E(IMPR)=172.426 E(VDW )=1166.318 E(ELEC)=-20428.292 | | E(HARM)=0.000 E(CDIH)=7.745 E(NCS )=0.000 E(NOE )=21.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12853.474 E(kin)=2172.059 temperature=150.586 | | Etotal =-15025.533 grad(E)=19.459 E(BOND)=1070.923 E(ANGL)=676.828 | | E(DIHE)=2241.405 E(IMPR)=175.690 E(VDW )=1142.191 E(ELEC)=-20362.913 | | E(HARM)=0.000 E(CDIH)=7.295 E(NCS )=0.000 E(NOE )=23.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.673 E(kin)=16.088 temperature=1.115 | | Etotal =34.985 grad(E)=0.188 E(BOND)=25.206 E(ANGL)=11.903 | | E(DIHE)=4.509 E(IMPR)=4.952 E(VDW )=11.802 E(ELEC)=44.056 | | E(HARM)=0.000 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=1.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12764.827 E(kin)=2181.116 temperature=151.214 | | Etotal =-14945.943 grad(E)=19.613 E(BOND)=1077.201 E(ANGL)=692.554 | | E(DIHE)=2250.981 E(IMPR)=178.153 E(VDW )=1080.017 E(ELEC)=-20254.812 | | E(HARM)=0.000 E(CDIH)=7.846 E(NCS )=0.000 E(NOE )=22.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.439 E(kin)=27.816 temperature=1.928 | | Etotal =114.917 grad(E)=0.330 E(BOND)=27.109 E(ANGL)=25.658 | | E(DIHE)=7.543 E(IMPR)=10.732 E(VDW )=50.535 E(ELEC)=111.777 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=2.628 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : 0.00109 0.00955 -0.00656 ang. mom. [amu A/ps] : 34723.28322 -8015.43356 97156.63052 kin. ener. [Kcal/mol] : 0.03917 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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)=-13226.238 E(kin)=1812.286 temperature=125.644 | | Etotal =-15038.524 grad(E)=19.524 E(BOND)=1066.545 E(ANGL)=701.142 | | E(DIHE)=2248.951 E(IMPR)=177.209 E(VDW )=1166.318 E(ELEC)=-20428.292 | | E(HARM)=0.000 E(CDIH)=7.745 E(NCS )=0.000 E(NOE )=21.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13592.254 E(kin)=1799.355 temperature=124.747 | | Etotal =-15391.608 grad(E)=18.209 E(BOND)=1010.649 E(ANGL)=620.171 | | E(DIHE)=2238.482 E(IMPR)=161.473 E(VDW )=1124.204 E(ELEC)=-20568.439 | | E(HARM)=0.000 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=16.149 | | 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)=-13445.502 E(kin)=1847.243 temperature=128.067 | | Etotal =-15292.745 grad(E)=18.461 E(BOND)=1007.349 E(ANGL)=629.841 | | E(DIHE)=2241.231 E(IMPR)=172.314 E(VDW )=1117.524 E(ELEC)=-20488.089 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=21.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.947 E(kin)=24.967 temperature=1.731 | | Etotal =95.537 grad(E)=0.377 E(BOND)=18.589 E(ANGL)=28.622 | | E(DIHE)=5.297 E(IMPR)=7.676 E(VDW )=27.906 E(ELEC)=40.771 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=2.062 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13652.127 E(kin)=1821.431 temperature=126.278 | | Etotal =-15473.558 grad(E)=17.666 E(BOND)=995.574 E(ANGL)=570.634 | | E(DIHE)=2240.176 E(IMPR)=171.434 E(VDW )=1178.090 E(ELEC)=-20662.132 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=26.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13623.124 E(kin)=1810.257 temperature=125.503 | | Etotal =-15433.381 grad(E)=18.033 E(BOND)=983.297 E(ANGL)=613.045 | | E(DIHE)=2237.776 E(IMPR)=164.216 E(VDW )=1144.995 E(ELEC)=-20604.175 | | E(HARM)=0.000 E(CDIH)=7.719 E(NCS )=0.000 E(NOE )=19.746 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.267 E(kin)=15.431 temperature=1.070 | | Etotal =24.164 grad(E)=0.241 E(BOND)=19.842 E(ANGL)=14.838 | | E(DIHE)=2.942 E(IMPR)=5.230 E(VDW )=19.414 E(ELEC)=36.533 | | E(HARM)=0.000 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=2.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13534.313 E(kin)=1828.750 temperature=126.785 | | Etotal =-15363.063 grad(E)=18.247 E(BOND)=995.323 E(ANGL)=621.443 | | E(DIHE)=2239.503 E(IMPR)=168.265 E(VDW )=1131.260 E(ELEC)=-20546.132 | | E(HARM)=0.000 E(CDIH)=6.864 E(NCS )=0.000 E(NOE )=20.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.816 E(kin)=27.798 temperature=1.927 | | Etotal =98.996 grad(E)=0.382 E(BOND)=22.677 E(ANGL)=24.294 | | E(DIHE)=4.619 E(IMPR)=7.716 E(VDW )=27.685 E(ELEC)=69.767 | | E(HARM)=0.000 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=2.603 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13657.575 E(kin)=1810.579 temperature=125.525 | | Etotal =-15468.154 grad(E)=18.053 E(BOND)=1000.205 E(ANGL)=615.611 | | E(DIHE)=2244.417 E(IMPR)=165.348 E(VDW )=1193.590 E(ELEC)=-20714.696 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=23.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13674.194 E(kin)=1804.065 temperature=125.074 | | Etotal =-15478.259 grad(E)=17.924 E(BOND)=983.277 E(ANGL)=608.234 | | E(DIHE)=2244.336 E(IMPR)=161.160 E(VDW )=1192.493 E(ELEC)=-20697.099 | | E(HARM)=0.000 E(CDIH)=6.928 E(NCS )=0.000 E(NOE )=22.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.781 E(kin)=17.135 temperature=1.188 | | Etotal =18.874 grad(E)=0.210 E(BOND)=14.403 E(ANGL)=12.251 | | E(DIHE)=4.465 E(IMPR)=5.689 E(VDW )=10.261 E(ELEC)=16.024 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=3.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13580.940 E(kin)=1820.522 temperature=126.215 | | Etotal =-15401.462 grad(E)=18.139 E(BOND)=991.307 E(ANGL)=617.040 | | E(DIHE)=2241.114 E(IMPR)=165.896 E(VDW )=1151.671 E(ELEC)=-20596.455 | | E(HARM)=0.000 E(CDIH)=6.886 E(NCS )=0.000 E(NOE )=21.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.498 E(kin)=27.357 temperature=1.897 | | Etotal =97.985 grad(E)=0.368 E(BOND)=21.077 E(ANGL)=21.961 | | E(DIHE)=5.105 E(IMPR)=7.855 E(VDW )=37.139 E(ELEC)=91.626 | | E(HARM)=0.000 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=2.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13666.702 E(kin)=1796.861 temperature=124.574 | | Etotal =-15463.562 grad(E)=18.219 E(BOND)=991.040 E(ANGL)=618.702 | | E(DIHE)=2243.485 E(IMPR)=165.944 E(VDW )=1228.652 E(ELEC)=-20739.926 | | E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=22.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13667.027 E(kin)=1804.112 temperature=125.077 | | Etotal =-15471.139 grad(E)=17.946 E(BOND)=984.268 E(ANGL)=611.992 | | E(DIHE)=2246.495 E(IMPR)=162.828 E(VDW )=1196.572 E(ELEC)=-20702.251 | | E(HARM)=0.000 E(CDIH)=6.384 E(NCS )=0.000 E(NOE )=22.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.744 E(kin)=11.957 temperature=0.829 | | Etotal =12.209 grad(E)=0.194 E(BOND)=12.808 E(ANGL)=13.542 | | E(DIHE)=3.586 E(IMPR)=4.621 E(VDW )=12.698 E(ELEC)=16.712 | | E(HARM)=0.000 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=2.233 | | 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)=-13602.462 E(kin)=1816.419 temperature=125.930 | | Etotal =-15418.881 grad(E)=18.091 E(BOND)=989.547 E(ANGL)=615.778 | | E(DIHE)=2242.459 E(IMPR)=165.129 E(VDW )=1162.896 E(ELEC)=-20622.904 | | E(HARM)=0.000 E(CDIH)=6.760 E(NCS )=0.000 E(NOE )=21.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.386 E(kin)=25.447 temperature=1.764 | | Etotal =90.268 grad(E)=0.343 E(BOND)=19.583 E(ANGL)=20.306 | | E(DIHE)=5.309 E(IMPR)=7.306 E(VDW )=38.116 E(ELEC)=92.005 | | E(HARM)=0.000 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=2.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : 0.00063 -0.00167 -0.00685 ang. mom. [amu A/ps] : 50608.94360 -16907.80616 -31783.18892 kin. ener. [Kcal/mol] : 0.01447 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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)=-14005.453 E(kin)=1436.960 temperature=99.623 | | Etotal =-15442.413 grad(E)=18.342 E(BOND)=991.040 E(ANGL)=639.852 | | E(DIHE)=2243.485 E(IMPR)=165.944 E(VDW )=1228.652 E(ELEC)=-20739.926 | | E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=22.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14406.320 E(kin)=1464.229 temperature=101.513 | | Etotal =-15870.549 grad(E)=16.151 E(BOND)=927.459 E(ANGL)=527.048 | | E(DIHE)=2239.320 E(IMPR)=142.892 E(VDW )=1240.812 E(ELEC)=-20971.557 | | E(HARM)=0.000 E(CDIH)=6.602 E(NCS )=0.000 E(NOE )=16.876 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14258.768 E(kin)=1491.011 temperature=103.370 | | Etotal =-15749.779 grad(E)=16.786 E(BOND)=922.709 E(ANGL)=556.395 | | E(DIHE)=2241.986 E(IMPR)=151.124 E(VDW )=1236.272 E(ELEC)=-20883.960 | | E(HARM)=0.000 E(CDIH)=7.401 E(NCS )=0.000 E(NOE )=18.296 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.673 E(kin)=29.879 temperature=2.071 | | Etotal =106.243 grad(E)=0.397 E(BOND)=16.709 E(ANGL)=24.050 | | E(DIHE)=4.160 E(IMPR)=5.635 E(VDW )=14.336 E(ELEC)=80.345 | | E(HARM)=0.000 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=2.123 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14469.333 E(kin)=1438.729 temperature=99.745 | | Etotal =-15908.062 grad(E)=16.039 E(BOND)=919.861 E(ANGL)=504.167 | | E(DIHE)=2239.829 E(IMPR)=146.471 E(VDW )=1255.040 E(ELEC)=-21007.292 | | E(HARM)=0.000 E(CDIH)=6.385 E(NCS )=0.000 E(NOE )=27.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14444.074 E(kin)=1449.407 temperature=100.486 | | Etotal =-15893.481 grad(E)=16.247 E(BOND)=901.690 E(ANGL)=535.287 | | E(DIHE)=2239.507 E(IMPR)=145.767 E(VDW )=1241.652 E(ELEC)=-20984.031 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=20.714 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.733 E(kin)=11.651 temperature=0.808 | | Etotal =20.149 grad(E)=0.194 E(BOND)=14.091 E(ANGL)=13.186 | | E(DIHE)=2.597 E(IMPR)=4.730 E(VDW )=7.525 E(ELEC)=16.830 | | E(HARM)=0.000 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=2.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14351.421 E(kin)=1470.209 temperature=101.928 | | Etotal =-15821.630 grad(E)=16.516 E(BOND)=912.199 E(ANGL)=545.841 | | E(DIHE)=2240.746 E(IMPR)=148.445 E(VDW )=1238.962 E(ELEC)=-20933.995 | | E(HARM)=0.000 E(CDIH)=6.667 E(NCS )=0.000 E(NOE )=19.505 | | 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 100 steps ----------------------- | E(kin)+E(total)=129.624 E(kin)=30.773 temperature=2.133 | | Etotal =104.925 grad(E)=0.412 E(BOND)=18.690 E(ANGL)=22.080 | | E(DIHE)=3.682 E(IMPR)=5.851 E(VDW )=11.760 E(ELEC)=76.634 | | E(HARM)=0.000 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=2.759 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 653135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14464.854 E(kin)=1452.515 temperature=100.701 | | Etotal =-15917.369 grad(E)=16.397 E(BOND)=903.933 E(ANGL)=541.353 | | E(DIHE)=2239.183 E(IMPR)=140.182 E(VDW )=1312.258 E(ELEC)=-21077.907 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=19.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14463.793 E(kin)=1442.848 temperature=100.031 | | Etotal =-15906.641 grad(E)=16.204 E(BOND)=897.806 E(ANGL)=535.675 | | E(DIHE)=2234.898 E(IMPR)=143.483 E(VDW )=1255.206 E(ELEC)=-21002.144 | | E(HARM)=0.000 E(CDIH)=7.086 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.969 E(kin)=12.059 temperature=0.836 | | Etotal =13.344 grad(E)=0.237 E(BOND)=12.686 E(ANGL)=10.973 | | E(DIHE)=3.716 E(IMPR)=4.935 E(VDW )=27.318 E(ELEC)=36.189 | | E(HARM)=0.000 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=3.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14388.878 E(kin)=1461.089 temperature=101.295 | | Etotal =-15849.967 grad(E)=16.412 E(BOND)=907.402 E(ANGL)=542.452 | | E(DIHE)=2238.797 E(IMPR)=146.791 E(VDW )=1244.377 E(ELEC)=-20956.712 | | E(HARM)=0.000 E(CDIH)=6.807 E(NCS )=0.000 E(NOE )=20.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.389 E(kin)=29.089 temperature=2.017 | | Etotal =94.894 grad(E)=0.392 E(BOND)=18.236 E(ANGL)=19.701 | | E(DIHE)=4.609 E(IMPR)=6.034 E(VDW )=19.990 E(ELEC)=73.375 | | E(HARM)=0.000 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=3.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14477.906 E(kin)=1445.127 temperature=100.189 | | Etotal =-15923.033 grad(E)=16.266 E(BOND)=900.041 E(ANGL)=543.639 | | E(DIHE)=2238.100 E(IMPR)=142.875 E(VDW )=1348.043 E(ELEC)=-21124.347 | | E(HARM)=0.000 E(CDIH)=8.641 E(NCS )=0.000 E(NOE )=19.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14477.435 E(kin)=1443.814 temperature=100.098 | | Etotal =-15921.249 grad(E)=16.159 E(BOND)=901.680 E(ANGL)=533.884 | | E(DIHE)=2237.029 E(IMPR)=147.087 E(VDW )=1331.355 E(ELEC)=-21099.316 | | E(HARM)=0.000 E(CDIH)=5.804 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.462 E(kin)=11.105 temperature=0.770 | | Etotal =12.530 grad(E)=0.217 E(BOND)=12.504 E(ANGL)=12.130 | | E(DIHE)=3.038 E(IMPR)=4.426 E(VDW )=23.455 E(ELEC)=30.445 | | E(HARM)=0.000 E(CDIH)=0.951 E(NCS )=0.000 E(NOE )=1.444 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14411.018 E(kin)=1456.770 temperature=100.996 | | Etotal =-15867.787 grad(E)=16.349 E(BOND)=905.971 E(ANGL)=540.310 | | E(DIHE)=2238.355 E(IMPR)=146.865 E(VDW )=1266.121 E(ELEC)=-20992.363 | | E(HARM)=0.000 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=20.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.512 E(kin)=26.859 temperature=1.862 | | Etotal =88.009 grad(E)=0.373 E(BOND)=17.165 E(ANGL)=18.483 | | E(DIHE)=4.339 E(IMPR)=5.677 E(VDW )=43.078 E(ELEC)=89.903 | | E(HARM)=0.000 E(CDIH)=1.333 E(NCS )=0.000 E(NOE )=3.019 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : -0.01236 -0.00675 -0.01005 ang. mom. [amu A/ps] : 31015.94552 81647.40593 -19555.31672 kin. ener. [Kcal/mol] : 0.08658 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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)=-14866.186 E(kin)=1056.847 temperature=73.270 | | Etotal =-15923.033 grad(E)=16.266 E(BOND)=900.041 E(ANGL)=543.639 | | E(DIHE)=2238.100 E(IMPR)=142.875 E(VDW )=1348.043 E(ELEC)=-21124.347 | | E(HARM)=0.000 E(CDIH)=8.641 E(NCS )=0.000 E(NOE )=19.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15225.276 E(kin)=1094.452 temperature=75.877 | | Etotal =-16319.727 grad(E)=14.054 E(BOND)=826.378 E(ANGL)=462.076 | | E(DIHE)=2247.334 E(IMPR)=121.601 E(VDW )=1301.418 E(ELEC)=-21302.767 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=19.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15087.407 E(kin)=1125.941 temperature=78.060 | | Etotal =-16213.348 grad(E)=14.544 E(BOND)=834.232 E(ANGL)=467.450 | | E(DIHE)=2242.723 E(IMPR)=132.053 E(VDW )=1315.265 E(ELEC)=-21230.078 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=19.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.833 E(kin)=26.170 temperature=1.814 | | Etotal =95.613 grad(E)=0.495 E(BOND)=17.571 E(ANGL)=19.136 | | E(DIHE)=2.112 E(IMPR)=4.999 E(VDW )=13.571 E(ELEC)=53.554 | | E(HARM)=0.000 E(CDIH)=1.034 E(NCS )=0.000 E(NOE )=1.127 | | 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 655539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15253.951 E(kin)=1083.323 temperature=75.105 | | Etotal =-16337.275 grad(E)=13.796 E(BOND)=837.170 E(ANGL)=429.930 | | E(DIHE)=2242.212 E(IMPR)=131.339 E(VDW )=1305.144 E(ELEC)=-21309.668 | | E(HARM)=0.000 E(CDIH)=6.155 E(NCS )=0.000 E(NOE )=20.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15240.176 E(kin)=1084.685 temperature=75.200 | | Etotal =-16324.861 grad(E)=14.085 E(BOND)=818.214 E(ANGL)=452.566 | | E(DIHE)=2244.894 E(IMPR)=125.442 E(VDW )=1323.753 E(ELEC)=-21314.727 | | E(HARM)=0.000 E(CDIH)=5.816 E(NCS )=0.000 E(NOE )=19.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.622 E(kin)=14.135 temperature=0.980 | | Etotal =18.097 grad(E)=0.334 E(BOND)=13.583 E(ANGL)=12.588 | | E(DIHE)=3.893 E(IMPR)=4.398 E(VDW )=9.824 E(ELEC)=15.753 | | E(HARM)=0.000 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=1.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15163.791 E(kin)=1105.313 temperature=76.630 | | Etotal =-16269.105 grad(E)=14.314 E(BOND)=826.223 E(ANGL)=460.008 | | E(DIHE)=2243.809 E(IMPR)=128.747 E(VDW )=1319.509 E(ELEC)=-21272.402 | | E(HARM)=0.000 E(CDIH)=5.786 E(NCS )=0.000 E(NOE )=19.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.201 E(kin)=29.459 temperature=2.042 | | Etotal =88.563 grad(E)=0.480 E(BOND)=17.628 E(ANGL)=17.824 | | E(DIHE)=3.315 E(IMPR)=5.753 E(VDW )=12.584 E(ELEC)=57.874 | | E(HARM)=0.000 E(CDIH)=1.083 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 | ------------------------------------------------------------------------------- NBONDS: found 656405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15256.873 E(kin)=1095.857 temperature=75.974 | | Etotal =-16352.730 grad(E)=13.697 E(BOND)=826.054 E(ANGL)=433.144 | | E(DIHE)=2245.601 E(IMPR)=119.930 E(VDW )=1333.048 E(ELEC)=-21334.470 | | E(HARM)=0.000 E(CDIH)=5.759 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15261.310 E(kin)=1082.449 temperature=75.045 | | Etotal =-16343.758 grad(E)=14.009 E(BOND)=812.796 E(ANGL)=450.405 | | E(DIHE)=2241.521 E(IMPR)=126.576 E(VDW )=1314.207 E(ELEC)=-21313.155 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=18.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.989 E(kin)=11.485 temperature=0.796 | | Etotal =12.534 grad(E)=0.233 E(BOND)=12.833 E(ANGL)=9.779 | | E(DIHE)=2.584 E(IMPR)=3.860 E(VDW )=15.875 E(ELEC)=18.562 | | E(HARM)=0.000 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=0.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15196.298 E(kin)=1097.692 temperature=76.102 | | Etotal =-16293.989 grad(E)=14.213 E(BOND)=821.748 E(ANGL)=456.807 | | E(DIHE)=2243.046 E(IMPR)=128.024 E(VDW )=1317.742 E(ELEC)=-21285.987 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=18.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=101.101 E(kin)=27.179 temperature=1.884 | | Etotal =80.745 grad(E)=0.439 E(BOND)=17.382 E(ANGL)=16.253 | | E(DIHE)=3.273 E(IMPR)=5.299 E(VDW )=13.994 E(ELEC)=52.123 | | E(HARM)=0.000 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=1.163 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15259.212 E(kin)=1081.938 temperature=75.009 | | Etotal =-16341.150 grad(E)=14.122 E(BOND)=826.318 E(ANGL)=457.071 | | E(DIHE)=2234.970 E(IMPR)=131.250 E(VDW )=1333.042 E(ELEC)=-21347.399 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=20.248 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15262.692 E(kin)=1082.242 temperature=75.031 | | Etotal =-16344.934 grad(E)=14.014 E(BOND)=814.883 E(ANGL)=447.921 | | E(DIHE)=2236.019 E(IMPR)=129.205 E(VDW )=1323.005 E(ELEC)=-21319.526 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=18.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.454 E(kin)=7.503 temperature=0.520 | | Etotal =7.129 grad(E)=0.119 E(BOND)=10.864 E(ANGL)=6.837 | | E(DIHE)=3.206 E(IMPR)=4.508 E(VDW )=6.118 E(ELEC)=13.021 | | E(HARM)=0.000 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=1.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15212.896 E(kin)=1093.829 temperature=75.834 | | Etotal =-16306.726 grad(E)=14.163 E(BOND)=820.031 E(ANGL)=454.586 | | E(DIHE)=2241.289 E(IMPR)=128.319 E(VDW )=1319.057 E(ELEC)=-21294.371 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=18.777 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.164 E(kin)=24.756 temperature=1.716 | | Etotal =73.411 grad(E)=0.394 E(BOND)=16.277 E(ANGL)=14.987 | | E(DIHE)=4.457 E(IMPR)=5.138 E(VDW )=12.705 E(ELEC)=47.864 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=1.239 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : 0.00306 0.00348 0.00342 ang. mom. [amu A/ps] : 82156.97685 -31713.32179 -33262.26296 kin. ener. [Kcal/mol] : 0.00957 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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)=-15618.618 E(kin)=722.532 temperature=50.092 | | Etotal =-16341.150 grad(E)=14.122 E(BOND)=826.318 E(ANGL)=457.071 | | E(DIHE)=2234.970 E(IMPR)=131.250 E(VDW )=1333.042 E(ELEC)=-21347.399 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=20.248 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 658426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16000.709 E(kin)=731.529 temperature=50.716 | | Etotal =-16732.238 grad(E)=11.553 E(BOND)=739.974 E(ANGL)=363.606 | | E(DIHE)=2237.242 E(IMPR)=102.705 E(VDW )=1380.512 E(ELEC)=-21582.179 | | E(HARM)=0.000 E(CDIH)=5.819 E(NCS )=0.000 E(NOE )=20.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15867.210 E(kin)=767.505 temperature=53.210 | | Etotal =-16634.714 grad(E)=12.011 E(BOND)=743.625 E(ANGL)=385.652 | | E(DIHE)=2235.108 E(IMPR)=112.823 E(VDW )=1352.476 E(ELEC)=-21487.248 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=18.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.326 E(kin)=29.421 temperature=2.040 | | Etotal =93.439 grad(E)=0.525 E(BOND)=19.999 E(ANGL)=20.041 | | E(DIHE)=2.402 E(IMPR)=6.168 E(VDW )=25.693 E(ELEC)=83.886 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=1.281 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 658792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16046.262 E(kin)=721.773 temperature=50.040 | | Etotal =-16768.035 grad(E)=11.283 E(BOND)=737.252 E(ANGL)=365.067 | | E(DIHE)=2235.317 E(IMPR)=112.384 E(VDW )=1392.959 E(ELEC)=-21631.846 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=16.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16025.544 E(kin)=726.385 temperature=50.359 | | Etotal =-16751.929 grad(E)=11.424 E(BOND)=729.666 E(ANGL)=372.012 | | E(DIHE)=2236.985 E(IMPR)=108.243 E(VDW )=1390.890 E(ELEC)=-21611.760 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=17.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.436 E(kin)=9.827 temperature=0.681 | | Etotal =15.119 grad(E)=0.201 E(BOND)=13.563 E(ANGL)=6.506 | | E(DIHE)=2.794 E(IMPR)=2.467 E(VDW )=6.387 E(ELEC)=21.228 | | E(HARM)=0.000 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=1.851 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15946.377 E(kin)=746.945 temperature=51.785 | | Etotal =-16693.322 grad(E)=11.717 E(BOND)=736.645 E(ANGL)=378.832 | | E(DIHE)=2236.047 E(IMPR)=110.533 E(VDW )=1371.683 E(ELEC)=-21549.504 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=17.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.502 E(kin)=30.063 temperature=2.084 | | Etotal =88.964 grad(E)=0.494 E(BOND)=18.457 E(ANGL)=16.386 | | E(DIHE)=2.769 E(IMPR)=5.226 E(VDW )=26.821 E(ELEC)=87.290 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=1.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16046.402 E(kin)=736.715 temperature=51.076 | | Etotal =-16783.116 grad(E)=11.127 E(BOND)=731.665 E(ANGL)=364.743 | | E(DIHE)=2238.746 E(IMPR)=103.434 E(VDW )=1446.382 E(ELEC)=-21690.480 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=18.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16046.344 E(kin)=721.548 temperature=50.024 | | Etotal =-16767.892 grad(E)=11.346 E(BOND)=729.527 E(ANGL)=368.837 | | E(DIHE)=2237.697 E(IMPR)=105.548 E(VDW )=1418.639 E(ELEC)=-21651.607 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=18.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.547 E(kin)=7.897 temperature=0.547 | | Etotal =8.289 grad(E)=0.139 E(BOND)=13.791 E(ANGL)=6.489 | | E(DIHE)=2.503 E(IMPR)=3.496 E(VDW )=26.405 E(ELEC)=30.212 | | E(HARM)=0.000 E(CDIH)=0.717 E(NCS )=0.000 E(NOE )=1.069 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15979.699 E(kin)=738.479 temperature=51.198 | | Etotal =-16718.178 grad(E)=11.594 E(BOND)=734.273 E(ANGL)=375.500 | | E(DIHE)=2236.597 E(IMPR)=108.871 E(VDW )=1387.335 E(ELEC)=-21583.538 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=17.882 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.716 E(kin)=27.688 temperature=1.920 | | Etotal =80.839 grad(E)=0.447 E(BOND)=17.371 E(ANGL)=14.671 | | E(DIHE)=2.794 E(IMPR)=5.273 E(VDW )=34.669 E(ELEC)=87.753 | | E(HARM)=0.000 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=1.481 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 661050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16033.408 E(kin)=706.016 temperature=48.947 | | Etotal =-16739.424 grad(E)=11.504 E(BOND)=746.885 E(ANGL)=382.221 | | E(DIHE)=2235.173 E(IMPR)=106.458 E(VDW )=1383.265 E(ELEC)=-21617.616 | | E(HARM)=0.000 E(CDIH)=6.823 E(NCS )=0.000 E(NOE )=17.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16047.489 E(kin)=719.073 temperature=49.852 | | Etotal =-16766.562 grad(E)=11.330 E(BOND)=728.319 E(ANGL)=370.601 | | E(DIHE)=2234.664 E(IMPR)=108.026 E(VDW )=1407.999 E(ELEC)=-21637.989 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=17.161 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.759 E(kin)=6.830 temperature=0.474 | | Etotal =9.709 grad(E)=0.094 E(BOND)=12.302 E(ANGL)=5.412 | | E(DIHE)=1.721 E(IMPR)=3.919 E(VDW )=19.016 E(ELEC)=23.179 | | E(HARM)=0.000 E(CDIH)=1.086 E(NCS )=0.000 E(NOE )=0.532 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15996.647 E(kin)=733.628 temperature=50.861 | | Etotal =-16730.274 grad(E)=11.528 E(BOND)=732.784 E(ANGL)=374.275 | | E(DIHE)=2236.114 E(IMPR)=108.660 E(VDW )=1392.501 E(ELEC)=-21597.151 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=17.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.349 E(kin)=25.637 temperature=1.777 | | Etotal =73.237 grad(E)=0.406 E(BOND)=16.456 E(ANGL)=13.163 | | E(DIHE)=2.701 E(IMPR)=4.983 E(VDW )=32.741 E(ELEC)=80.410 | | E(HARM)=0.000 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=1.346 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 velocity [A/ps] : 0.00097 -0.01512 -0.00934 ang. mom. [amu A/ps] : -16147.31327 -17821.39095 17379.89815 kin. ener. [Kcal/mol] : 0.09160 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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)=-16376.386 E(kin)=363.038 temperature=25.169 | | Etotal =-16739.424 grad(E)=11.504 E(BOND)=746.885 E(ANGL)=382.221 | | E(DIHE)=2235.173 E(IMPR)=106.458 E(VDW )=1383.265 E(ELEC)=-21617.616 | | E(HARM)=0.000 E(CDIH)=6.823 E(NCS )=0.000 E(NOE )=17.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16775.216 E(kin)=377.518 temperature=26.173 | | Etotal =-17152.734 grad(E)=7.870 E(BOND)=647.409 E(ANGL)=289.054 | | E(DIHE)=2230.760 E(IMPR)=89.023 E(VDW )=1440.251 E(ELEC)=-21871.259 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=17.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16632.958 E(kin)=409.075 temperature=28.361 | | Etotal =-17042.033 grad(E)=8.740 E(BOND)=656.033 E(ANGL)=310.306 | | E(DIHE)=2230.226 E(IMPR)=92.540 E(VDW )=1395.716 E(ELEC)=-21747.899 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=17.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.680 E(kin)=27.936 temperature=1.937 | | Etotal =98.623 grad(E)=0.708 E(BOND)=15.750 E(ANGL)=19.117 | | E(DIHE)=1.644 E(IMPR)=3.618 E(VDW )=21.569 E(ELEC)=82.671 | | E(HARM)=0.000 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=1.088 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 661149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16818.885 E(kin)=364.526 temperature=25.272 | | Etotal =-17183.412 grad(E)=7.585 E(BOND)=645.968 E(ANGL)=281.257 | | E(DIHE)=2229.863 E(IMPR)=86.270 E(VDW )=1467.217 E(ELEC)=-21915.664 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=17.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16801.852 E(kin)=365.548 temperature=25.343 | | Etotal =-17167.400 grad(E)=7.884 E(BOND)=641.398 E(ANGL)=289.234 | | E(DIHE)=2231.731 E(IMPR)=85.033 E(VDW )=1469.854 E(ELEC)=-21906.474 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=17.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.165 E(kin)=7.368 temperature=0.511 | | Etotal =11.740 grad(E)=0.244 E(BOND)=9.412 E(ANGL)=5.277 | | E(DIHE)=1.635 E(IMPR)=2.414 E(VDW )=12.427 E(ELEC)=19.865 | | E(HARM)=0.000 E(CDIH)=0.440 E(NCS )=0.000 E(NOE )=0.725 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16717.405 E(kin)=387.312 temperature=26.852 | | Etotal =-17104.717 grad(E)=8.312 E(BOND)=648.716 E(ANGL)=299.770 | | E(DIHE)=2230.978 E(IMPR)=88.787 E(VDW )=1432.785 E(ELEC)=-21827.187 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=17.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.816 E(kin)=29.850 temperature=2.069 | | Etotal =94.135 grad(E)=0.681 E(BOND)=14.895 E(ANGL)=17.540 | | E(DIHE)=1.804 E(IMPR)=4.853 E(VDW )=41.036 E(ELEC)=99.504 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=0.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16820.472 E(kin)=368.448 temperature=25.544 | | Etotal =-17188.920 grad(E)=7.589 E(BOND)=634.501 E(ANGL)=279.908 | | E(DIHE)=2225.737 E(IMPR)=81.879 E(VDW )=1438.349 E(ELEC)=-21869.762 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=16.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16821.751 E(kin)=360.956 temperature=25.025 | | Etotal =-17182.706 grad(E)=7.770 E(BOND)=638.168 E(ANGL)=287.286 | | E(DIHE)=2228.727 E(IMPR)=86.116 E(VDW )=1448.879 E(ELEC)=-21893.243 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=17.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.621 E(kin)=4.706 temperature=0.326 | | Etotal =4.745 grad(E)=0.147 E(BOND)=7.569 E(ANGL)=3.765 | | E(DIHE)=1.453 E(IMPR)=1.915 E(VDW )=8.877 E(ELEC)=13.437 | | E(HARM)=0.000 E(CDIH)=0.514 E(NCS )=0.000 E(NOE )=1.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16752.187 E(kin)=378.526 temperature=26.243 | | Etotal =-17130.713 grad(E)=8.131 E(BOND)=645.200 E(ANGL)=295.609 | | E(DIHE)=2230.228 E(IMPR)=87.896 E(VDW )=1438.149 E(ELEC)=-21849.205 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=17.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.234 E(kin)=27.491 temperature=1.906 | | Etotal =85.245 grad(E)=0.618 E(BOND)=13.847 E(ANGL)=15.635 | | E(DIHE)=2.000 E(IMPR)=4.302 E(VDW )=34.734 E(ELEC)=87.353 | | E(HARM)=0.000 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=1.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16800.121 E(kin)=354.680 temperature=24.590 | | Etotal =-17154.801 grad(E)=8.091 E(BOND)=647.859 E(ANGL)=296.008 | | E(DIHE)=2224.937 E(IMPR)=91.760 E(VDW )=1431.788 E(ELEC)=-21867.822 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=17.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16811.748 E(kin)=358.009 temperature=24.820 | | Etotal =-17169.757 grad(E)=7.824 E(BOND)=638.390 E(ANGL)=290.469 | | E(DIHE)=2226.018 E(IMPR)=86.217 E(VDW )=1423.411 E(ELEC)=-21854.134 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=16.139 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.316 E(kin)=3.805 temperature=0.264 | | Etotal =7.583 grad(E)=0.106 E(BOND)=6.560 E(ANGL)=4.399 | | E(DIHE)=1.432 E(IMPR)=2.746 E(VDW )=6.889 E(ELEC)=10.572 | | E(HARM)=0.000 E(CDIH)=0.477 E(NCS )=0.000 E(NOE )=0.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16767.077 E(kin)=373.397 temperature=25.887 | | Etotal =-17140.474 grad(E)=8.055 E(BOND)=643.497 E(ANGL)=294.324 | | E(DIHE)=2229.175 E(IMPR)=87.477 E(VDW )=1434.465 E(ELEC)=-21850.438 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=16.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.938 E(kin)=25.483 temperature=1.767 | | Etotal =75.830 grad(E)=0.554 E(BOND)=12.777 E(ANGL)=13.897 | | E(DIHE)=2.614 E(IMPR)=4.037 E(VDW )=30.942 E(ELEC)=75.864 | | E(HARM)=0.000 E(CDIH)=0.716 E(NCS )=0.000 E(NOE )=1.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.53162 -7.38558 -1.46699 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= 14517 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17154.801 grad(E)=8.091 E(BOND)=647.859 E(ANGL)=296.008 | | E(DIHE)=2224.937 E(IMPR)=91.760 E(VDW )=1431.788 E(ELEC)=-21867.822 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=17.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17162.739 grad(E)=7.788 E(BOND)=644.200 E(ANGL)=292.753 | | E(DIHE)=2224.897 E(IMPR)=90.898 E(VDW )=1431.635 E(ELEC)=-21867.783 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=17.579 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17220.449 grad(E)=5.381 E(BOND)=616.239 E(ANGL)=269.563 | | E(DIHE)=2224.575 E(IMPR)=85.639 E(VDW )=1430.345 E(ELEC)=-21867.427 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=17.479 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17262.014 grad(E)=5.003 E(BOND)=588.183 E(ANGL)=255.569 | | E(DIHE)=2224.197 E(IMPR)=87.705 E(VDW )=1428.408 E(ELEC)=-21866.794 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=17.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17269.558 grad(E)=8.285 E(BOND)=569.116 E(ANGL)=252.707 | | E(DIHE)=2224.385 E(IMPR)=103.324 E(VDW )=1426.024 E(ELEC)=-21865.684 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=17.097 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17284.585 grad(E)=3.974 E(BOND)=575.175 E(ANGL)=252.966 | | E(DIHE)=2224.275 E(IMPR)=81.521 E(VDW )=1427.038 E(ELEC)=-21866.182 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=17.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17306.700 grad(E)=2.548 E(BOND)=564.311 E(ANGL)=247.174 | | E(DIHE)=2224.246 E(IMPR)=77.406 E(VDW )=1425.612 E(ELEC)=-21865.885 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=17.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17316.456 grad(E)=2.882 E(BOND)=559.167 E(ANGL)=243.711 | | E(DIHE)=2224.277 E(IMPR)=77.615 E(VDW )=1424.024 E(ELEC)=-21865.529 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=16.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17319.540 grad(E)=5.347 E(BOND)=556.010 E(ANGL)=240.302 | | E(DIHE)=2224.023 E(IMPR)=85.552 E(VDW )=1421.439 E(ELEC)=-21866.897 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=16.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17325.687 grad(E)=2.645 E(BOND)=556.517 E(ANGL)=241.215 | | E(DIHE)=2224.120 E(IMPR)=76.049 E(VDW )=1422.562 E(ELEC)=-21866.280 | | E(HARM)=0.000 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=16.770 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17336.702 grad(E)=1.895 E(BOND)=553.790 E(ANGL)=238.553 | | E(DIHE)=2224.109 E(IMPR)=74.149 E(VDW )=1420.707 E(ELEC)=-21867.970 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=16.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17339.018 grad(E)=2.643 E(BOND)=553.399 E(ANGL)=237.557 | | E(DIHE)=2224.124 E(IMPR)=75.745 E(VDW )=1419.450 E(ELEC)=-21869.178 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=16.428 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-17351.928 grad(E)=2.832 E(BOND)=552.586 E(ANGL)=234.940 | | E(DIHE)=2223.937 E(IMPR)=75.604 E(VDW )=1415.784 E(ELEC)=-21874.177 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=16.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17351.939 grad(E)=2.748 E(BOND)=552.525 E(ANGL)=234.960 | | E(DIHE)=2223.941 E(IMPR)=75.370 E(VDW )=1415.884 E(ELEC)=-21874.031 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=16.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17362.479 grad(E)=2.607 E(BOND)=553.473 E(ANGL)=233.750 | | E(DIHE)=2223.673 E(IMPR)=75.830 E(VDW )=1412.427 E(ELEC)=-21880.533 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=15.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17362.850 grad(E)=2.160 E(BOND)=552.895 E(ANGL)=233.641 | | E(DIHE)=2223.707 E(IMPR)=74.538 E(VDW )=1412.924 E(ELEC)=-21879.526 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=15.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17373.135 grad(E)=1.633 E(BOND)=552.376 E(ANGL)=231.449 | | E(DIHE)=2223.802 E(IMPR)=73.069 E(VDW )=1411.153 E(ELEC)=-21883.853 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=15.697 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17377.075 grad(E)=2.474 E(BOND)=554.119 E(ANGL)=230.409 | | E(DIHE)=2223.951 E(IMPR)=74.820 E(VDW )=1409.446 E(ELEC)=-21888.629 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=15.601 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17389.126 grad(E)=3.142 E(BOND)=555.713 E(ANGL)=228.835 | | E(DIHE)=2224.125 E(IMPR)=76.314 E(VDW )=1406.652 E(ELEC)=-21899.726 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=15.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17389.414 grad(E)=2.706 E(BOND)=555.113 E(ANGL)=228.728 | | E(DIHE)=2224.093 E(IMPR)=75.024 E(VDW )=1406.957 E(ELEC)=-21898.260 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=15.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17397.645 grad(E)=3.376 E(BOND)=557.544 E(ANGL)=228.587 | | E(DIHE)=2224.216 E(IMPR)=76.926 E(VDW )=1405.028 E(ELEC)=-21908.869 | | E(HARM)=0.000 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=15.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17398.670 grad(E)=2.442 E(BOND)=556.284 E(ANGL)=228.305 | | E(DIHE)=2224.175 E(IMPR)=74.455 E(VDW )=1405.420 E(ELEC)=-21906.226 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=15.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17407.643 grad(E)=1.572 E(BOND)=557.471 E(ANGL)=227.372 | | E(DIHE)=2224.140 E(IMPR)=72.626 E(VDW )=1404.409 E(ELEC)=-21912.377 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=15.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17407.978 grad(E)=1.853 E(BOND)=558.258 E(ANGL)=227.398 | | E(DIHE)=2224.139 E(IMPR)=73.132 E(VDW )=1404.231 E(ELEC)=-21913.815 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=15.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17412.697 grad(E)=2.098 E(BOND)=558.037 E(ANGL)=226.489 | | E(DIHE)=2224.256 E(IMPR)=73.259 E(VDW )=1403.723 E(ELEC)=-21916.957 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=15.097 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17412.766 grad(E)=1.863 E(BOND)=557.961 E(ANGL)=226.516 | | E(DIHE)=2224.241 E(IMPR)=72.857 E(VDW )=1403.766 E(ELEC)=-21916.622 | | E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=15.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17418.523 grad(E)=1.478 E(BOND)=556.637 E(ANGL)=225.829 | | E(DIHE)=2224.440 E(IMPR)=71.749 E(VDW )=1403.470 E(ELEC)=-21919.050 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=15.097 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17418.769 grad(E)=1.792 E(BOND)=556.579 E(ANGL)=225.844 | | E(DIHE)=2224.497 E(IMPR)=72.170 E(VDW )=1403.427 E(ELEC)=-21919.664 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=15.096 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17425.371 grad(E)=1.779 E(BOND)=554.291 E(ANGL)=225.216 | | E(DIHE)=2224.290 E(IMPR)=71.864 E(VDW )=1403.362 E(ELEC)=-21922.776 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=15.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17425.613 grad(E)=2.152 E(BOND)=554.030 E(ANGL)=225.278 | | E(DIHE)=2224.248 E(IMPR)=72.548 E(VDW )=1403.390 E(ELEC)=-21923.494 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=15.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17432.020 grad(E)=1.706 E(BOND)=552.801 E(ANGL)=225.744 | | E(DIHE)=2223.964 E(IMPR)=71.058 E(VDW )=1403.722 E(ELEC)=-21927.765 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=15.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17432.046 grad(E)=1.599 E(BOND)=552.784 E(ANGL)=225.660 | | E(DIHE)=2223.979 E(IMPR)=70.902 E(VDW )=1403.688 E(ELEC)=-21927.510 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=15.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17437.009 grad(E)=1.054 E(BOND)=551.994 E(ANGL)=224.929 | | E(DIHE)=2223.916 E(IMPR)=70.227 E(VDW )=1403.840 E(ELEC)=-21930.383 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=15.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17437.942 grad(E)=1.393 E(BOND)=552.330 E(ANGL)=224.921 | | E(DIHE)=2223.890 E(IMPR)=70.679 E(VDW )=1404.018 E(ELEC)=-21932.276 | | E(HARM)=0.000 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=15.242 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17440.441 grad(E)=2.513 E(BOND)=552.240 E(ANGL)=223.529 | | E(DIHE)=2223.766 E(IMPR)=72.782 E(VDW )=1404.317 E(ELEC)=-21935.686 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=15.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-17441.051 grad(E)=1.688 E(BOND)=552.067 E(ANGL)=223.805 | | E(DIHE)=2223.797 E(IMPR)=71.151 E(VDW )=1404.201 E(ELEC)=-21934.642 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=15.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17445.018 grad(E)=1.236 E(BOND)=551.774 E(ANGL)=222.507 | | E(DIHE)=2223.749 E(IMPR)=71.007 E(VDW )=1404.481 E(ELEC)=-21937.170 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=15.341 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-17445.345 grad(E)=1.579 E(BOND)=551.907 E(ANGL)=222.181 | | E(DIHE)=2223.741 E(IMPR)=71.675 E(VDW )=1404.618 E(ELEC)=-21938.129 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=15.362 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17450.654 grad(E)=1.072 E(BOND)=551.724 E(ANGL)=221.343 | | E(DIHE)=2223.520 E(IMPR)=71.154 E(VDW )=1405.154 E(ELEC)=-21942.219 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=15.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17451.713 grad(E)=1.446 E(BOND)=552.359 E(ANGL)=221.313 | | E(DIHE)=2223.394 E(IMPR)=71.923 E(VDW )=1405.626 E(ELEC)=-21945.018 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=15.441 | | 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= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-17455.921 grad(E)=2.125 E(BOND)=553.790 E(ANGL)=221.424 | | E(DIHE)=2223.023 E(IMPR)=72.955 E(VDW )=1406.866 E(ELEC)=-21952.700 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=15.508 | | 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= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17456.118 grad(E)=1.736 E(BOND)=553.314 E(ANGL)=221.275 | | E(DIHE)=2223.082 E(IMPR)=72.242 E(VDW )=1406.623 E(ELEC)=-21951.365 | | E(HARM)=0.000 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=15.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17460.178 grad(E)=1.460 E(BOND)=555.213 E(ANGL)=221.715 | | E(DIHE)=2222.873 E(IMPR)=71.262 E(VDW )=1407.886 E(ELEC)=-21957.948 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=15.563 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17460.204 grad(E)=1.349 E(BOND)=554.998 E(ANGL)=221.641 | | E(DIHE)=2222.886 E(IMPR)=71.146 E(VDW )=1407.785 E(ELEC)=-21957.471 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=15.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17463.590 grad(E)=1.091 E(BOND)=554.940 E(ANGL)=220.937 | | E(DIHE)=2222.824 E(IMPR)=70.669 E(VDW )=1408.550 E(ELEC)=-21960.418 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=15.587 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17464.129 grad(E)=1.541 E(BOND)=555.324 E(ANGL)=220.749 | | E(DIHE)=2222.796 E(IMPR)=71.129 E(VDW )=1409.042 E(ELEC)=-21962.143 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=15.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17466.777 grad(E)=1.720 E(BOND)=556.182 E(ANGL)=220.665 | | E(DIHE)=2222.703 E(IMPR)=70.647 E(VDW )=1410.400 E(ELEC)=-21966.415 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=15.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-17467.091 grad(E)=1.241 E(BOND)=555.772 E(ANGL)=220.572 | | E(DIHE)=2222.721 E(IMPR)=70.148 E(VDW )=1410.045 E(ELEC)=-21965.371 | | E(HARM)=0.000 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=15.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17469.776 grad(E)=0.935 E(BOND)=555.545 E(ANGL)=220.537 | | E(DIHE)=2222.583 E(IMPR)=69.707 E(VDW )=1410.810 E(ELEC)=-21967.888 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=15.614 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17470.288 grad(E)=1.320 E(BOND)=555.722 E(ANGL)=220.738 | | E(DIHE)=2222.500 E(IMPR)=70.083 E(VDW )=1411.354 E(ELEC)=-21969.564 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=15.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17472.097 grad(E)=1.978 E(BOND)=555.994 E(ANGL)=221.072 | | E(DIHE)=2222.220 E(IMPR)=71.240 E(VDW )=1412.794 E(ELEC)=-21974.225 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=15.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-17472.518 grad(E)=1.320 E(BOND)=555.762 E(ANGL)=220.863 | | E(DIHE)=2222.300 E(IMPR)=70.206 E(VDW )=1412.339 E(ELEC)=-21972.817 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=15.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17475.457 grad(E)=0.943 E(BOND)=555.378 E(ANGL)=220.567 | | E(DIHE)=2222.166 E(IMPR)=70.046 E(VDW )=1413.357 E(ELEC)=-21975.815 | | E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=15.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-17475.789 grad(E)=1.238 E(BOND)=555.430 E(ANGL)=220.590 | | E(DIHE)=2222.116 E(IMPR)=70.564 E(VDW )=1413.863 E(ELEC)=-21977.210 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=15.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-17479.114 grad(E)=0.936 E(BOND)=554.401 E(ANGL)=219.698 | | E(DIHE)=2222.128 E(IMPR)=70.168 E(VDW )=1415.416 E(ELEC)=-21979.752 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=15.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17479.198 grad(E)=1.086 E(BOND)=554.367 E(ANGL)=219.638 | | E(DIHE)=2222.134 E(IMPR)=70.339 E(VDW )=1415.724 E(ELEC)=-21980.224 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=15.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17480.996 grad(E)=1.539 E(BOND)=553.249 E(ANGL)=219.221 | | E(DIHE)=2222.126 E(IMPR)=70.611 E(VDW )=1417.292 E(ELEC)=-21982.164 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=15.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17481.196 grad(E)=1.138 E(BOND)=553.386 E(ANGL)=219.236 | | E(DIHE)=2222.125 E(IMPR)=70.151 E(VDW )=1416.902 E(ELEC)=-21981.699 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=15.476 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17483.120 grad(E)=0.955 E(BOND)=553.037 E(ANGL)=219.224 | | E(DIHE)=2222.087 E(IMPR)=69.538 E(VDW )=1418.195 E(ELEC)=-21983.815 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=15.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17483.123 grad(E)=0.920 E(BOND)=553.032 E(ANGL)=219.212 | | E(DIHE)=2222.088 E(IMPR)=69.521 E(VDW )=1418.147 E(ELEC)=-21983.739 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=15.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17484.875 grad(E)=0.765 E(BOND)=553.209 E(ANGL)=219.216 | | E(DIHE)=2222.063 E(IMPR)=69.247 E(VDW )=1418.907 E(ELEC)=-21986.179 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=15.387 | | 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17485.173 grad(E)=1.101 E(BOND)=553.519 E(ANGL)=219.349 | | E(DIHE)=2222.052 E(IMPR)=69.498 E(VDW )=1419.393 E(ELEC)=-21987.679 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=15.369 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17486.989 grad(E)=1.228 E(BOND)=554.234 E(ANGL)=219.478 | | E(DIHE)=2221.980 E(IMPR)=69.815 E(VDW )=1420.771 E(ELEC)=-21991.950 | | E(HARM)=0.000 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=15.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17487.013 grad(E)=1.097 E(BOND)=554.120 E(ANGL)=219.438 | | E(DIHE)=2221.986 E(IMPR)=69.648 E(VDW )=1420.625 E(ELEC)=-21991.513 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=15.327 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17489.180 grad(E)=0.923 E(BOND)=554.378 E(ANGL)=219.126 | | E(DIHE)=2221.959 E(IMPR)=69.653 E(VDW )=1421.908 E(ELEC)=-21994.742 | | E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=15.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17489.250 grad(E)=1.097 E(BOND)=554.525 E(ANGL)=219.122 | | E(DIHE)=2221.956 E(IMPR)=69.878 E(VDW )=1422.196 E(ELEC)=-21995.437 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=15.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17490.529 grad(E)=1.548 E(BOND)=555.075 E(ANGL)=218.564 | | E(DIHE)=2221.963 E(IMPR)=70.571 E(VDW )=1423.903 E(ELEC)=-21998.982 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=15.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17490.815 grad(E)=1.034 E(BOND)=554.798 E(ANGL)=218.656 | | E(DIHE)=2221.958 E(IMPR)=69.906 E(VDW )=1423.378 E(ELEC)=-21997.922 | | E(HARM)=0.000 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=15.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17492.588 grad(E)=0.714 E(BOND)=555.170 E(ANGL)=218.191 | | E(DIHE)=2221.875 E(IMPR)=69.664 E(VDW )=1424.462 E(ELEC)=-22000.370 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=15.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-17492.739 grad(E)=0.905 E(BOND)=555.453 E(ANGL)=218.098 | | E(DIHE)=2221.847 E(IMPR)=69.860 E(VDW )=1424.899 E(ELEC)=-22001.320 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=15.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17494.518 grad(E)=0.822 E(BOND)=556.029 E(ANGL)=218.051 | | E(DIHE)=2221.855 E(IMPR)=69.485 E(VDW )=1426.125 E(ELEC)=-22004.566 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=15.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17494.597 grad(E)=1.007 E(BOND)=556.271 E(ANGL)=218.101 | | E(DIHE)=2221.862 E(IMPR)=69.595 E(VDW )=1426.452 E(ELEC)=-22005.403 | | E(HARM)=0.000 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=15.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17495.798 grad(E)=1.365 E(BOND)=556.761 E(ANGL)=218.322 | | E(DIHE)=2222.018 E(IMPR)=69.692 E(VDW )=1428.241 E(ELEC)=-22009.372 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=15.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17495.969 grad(E)=0.974 E(BOND)=556.551 E(ANGL)=218.207 | | E(DIHE)=2221.975 E(IMPR)=69.338 E(VDW )=1427.764 E(ELEC)=-22008.338 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=15.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17497.584 grad(E)=0.651 E(BOND)=556.219 E(ANGL)=218.210 | | E(DIHE)=2222.142 E(IMPR)=68.947 E(VDW )=1429.063 E(ELEC)=-22010.633 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=15.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17497.709 grad(E)=0.813 E(BOND)=556.223 E(ANGL)=218.292 | | E(DIHE)=2222.209 E(IMPR)=69.039 E(VDW )=1429.552 E(ELEC)=-22011.471 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=15.332 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17499.281 grad(E)=0.734 E(BOND)=555.349 E(ANGL)=217.748 | | E(DIHE)=2222.362 E(IMPR)=69.025 E(VDW )=1430.779 E(ELEC)=-22013.021 | | E(HARM)=0.000 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=15.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17499.426 grad(E)=0.980 E(BOND)=555.126 E(ANGL)=217.617 | | E(DIHE)=2222.430 E(IMPR)=69.264 E(VDW )=1431.296 E(ELEC)=-22013.654 | | E(HARM)=0.000 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=15.402 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17500.167 grad(E)=1.453 E(BOND)=554.593 E(ANGL)=217.226 | | E(DIHE)=2222.640 E(IMPR)=70.021 E(VDW )=1433.122 E(ELEC)=-22016.434 | | E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=15.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17500.521 grad(E)=0.855 E(BOND)=554.694 E(ANGL)=217.309 | | E(DIHE)=2222.561 E(IMPR)=69.296 E(VDW )=1432.448 E(ELEC)=-22015.428 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=15.468 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17501.685 grad(E)=0.627 E(BOND)=554.539 E(ANGL)=217.244 | | E(DIHE)=2222.585 E(IMPR)=69.243 E(VDW )=1433.324 E(ELEC)=-22017.319 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=15.533 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17501.908 grad(E)=0.874 E(BOND)=554.576 E(ANGL)=217.300 | | E(DIHE)=2222.607 E(IMPR)=69.496 E(VDW )=1433.924 E(ELEC)=-22018.582 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=15.578 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17502.819 grad(E)=1.102 E(BOND)=554.828 E(ANGL)=217.476 | | E(DIHE)=2222.576 E(IMPR)=69.895 E(VDW )=1435.392 E(ELEC)=-22021.871 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=15.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17502.941 grad(E)=0.790 E(BOND)=554.707 E(ANGL)=217.391 | | E(DIHE)=2222.583 E(IMPR)=69.546 E(VDW )=1435.010 E(ELEC)=-22021.031 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=15.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17504.138 grad(E)=0.545 E(BOND)=554.711 E(ANGL)=217.134 | | E(DIHE)=2222.664 E(IMPR)=69.505 E(VDW )=1435.889 E(ELEC)=-22022.910 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=15.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17504.398 grad(E)=0.745 E(BOND)=554.904 E(ANGL)=217.065 | | E(DIHE)=2222.728 E(IMPR)=69.750 E(VDW )=1436.549 E(ELEC)=-22024.279 | | E(HARM)=0.000 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=15.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17505.764 grad(E)=0.797 E(BOND)=555.084 E(ANGL)=216.533 | | E(DIHE)=2222.867 E(IMPR)=69.928 E(VDW )=1437.948 E(ELEC)=-22027.038 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=15.756 | | E(COUP)=0.000 E(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 =-17505.767 grad(E)=0.840 E(BOND)=555.112 E(ANGL)=216.516 | | E(DIHE)=2222.875 E(IMPR)=69.975 E(VDW )=1438.027 E(ELEC)=-22027.189 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=15.759 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17506.636 grad(E)=1.214 E(BOND)=555.593 E(ANGL)=216.389 | | E(DIHE)=2222.809 E(IMPR)=70.414 E(VDW )=1439.615 E(ELEC)=-22030.407 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=15.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17506.770 grad(E)=0.861 E(BOND)=555.401 E(ANGL)=216.381 | | E(DIHE)=2222.825 E(IMPR)=70.048 E(VDW )=1439.183 E(ELEC)=-22029.548 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=15.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17507.951 grad(E)=0.576 E(BOND)=555.805 E(ANGL)=216.586 | | E(DIHE)=2222.717 E(IMPR)=69.794 E(VDW )=1440.486 E(ELEC)=-22032.302 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=15.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17507.989 grad(E)=0.675 E(BOND)=555.944 E(ANGL)=216.665 | | E(DIHE)=2222.696 E(IMPR)=69.859 E(VDW )=1440.771 E(ELEC)=-22032.893 | | E(HARM)=0.000 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=15.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17508.996 grad(E)=0.555 E(BOND)=556.132 E(ANGL)=216.847 | | E(DIHE)=2222.742 E(IMPR)=69.720 E(VDW )=1441.809 E(ELEC)=-22035.235 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=15.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17509.135 grad(E)=0.770 E(BOND)=556.360 E(ANGL)=217.020 | | E(DIHE)=2222.769 E(IMPR)=69.823 E(VDW )=1442.375 E(ELEC)=-22036.487 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=15.859 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17509.486 grad(E)=1.371 E(BOND)=556.660 E(ANGL)=217.073 | | E(DIHE)=2222.889 E(IMPR)=70.326 E(VDW )=1443.984 E(ELEC)=-22039.484 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=15.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17509.812 grad(E)=0.744 E(BOND)=556.473 E(ANGL)=217.010 | | E(DIHE)=2222.838 E(IMPR)=69.767 E(VDW )=1443.318 E(ELEC)=-22038.259 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=15.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17510.754 grad(E)=0.517 E(BOND)=556.287 E(ANGL)=216.731 | | E(DIHE)=2222.904 E(IMPR)=69.572 E(VDW )=1444.235 E(ELEC)=-22039.538 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=15.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-17511.072 grad(E)=0.714 E(BOND)=556.306 E(ANGL)=216.588 | | E(DIHE)=2222.975 E(IMPR)=69.625 E(VDW )=1445.178 E(ELEC)=-22040.822 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=15.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17512.159 grad(E)=0.887 E(BOND)=555.948 E(ANGL)=216.593 | | E(DIHE)=2222.933 E(IMPR)=69.761 E(VDW )=1446.841 E(ELEC)=-22043.241 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=15.810 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17512.164 grad(E)=0.830 E(BOND)=555.955 E(ANGL)=216.583 | | E(DIHE)=2222.935 E(IMPR)=69.707 E(VDW )=1446.735 E(ELEC)=-22043.090 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=15.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17513.315 grad(E)=0.676 E(BOND)=555.904 E(ANGL)=216.929 | | E(DIHE)=2222.893 E(IMPR)=69.422 E(VDW )=1448.284 E(ELEC)=-22045.673 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=15.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17513.319 grad(E)=0.714 E(BOND)=555.917 E(ANGL)=216.960 | | E(DIHE)=2222.891 E(IMPR)=69.439 E(VDW )=1448.376 E(ELEC)=-22045.823 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=15.782 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17514.251 grad(E)=0.662 E(BOND)=556.083 E(ANGL)=217.054 | | E(DIHE)=2222.874 E(IMPR)=69.316 E(VDW )=1449.667 E(ELEC)=-22048.156 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=15.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17514.260 grad(E)=0.727 E(BOND)=556.120 E(ANGL)=217.076 | | E(DIHE)=2222.872 E(IMPR)=69.357 E(VDW )=1449.804 E(ELEC)=-22048.400 | | E(HARM)=0.000 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=15.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17514.925 grad(E)=0.962 E(BOND)=556.376 E(ANGL)=216.844 | | E(DIHE)=2222.861 E(IMPR)=69.461 E(VDW )=1451.284 E(ELEC)=-22050.717 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=15.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17514.988 grad(E)=0.726 E(BOND)=556.274 E(ANGL)=216.871 | | E(DIHE)=2222.863 E(IMPR)=69.301 E(VDW )=1450.946 E(ELEC)=-22050.195 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=15.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17515.797 grad(E)=0.573 E(BOND)=556.273 E(ANGL)=216.503 | | E(DIHE)=2222.820 E(IMPR)=69.150 E(VDW )=1452.108 E(ELEC)=-22051.655 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=15.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17515.808 grad(E)=0.640 E(BOND)=556.293 E(ANGL)=216.469 | | E(DIHE)=2222.815 E(IMPR)=69.189 E(VDW )=1452.260 E(ELEC)=-22051.843 | | E(HARM)=0.000 E(CDIH)=3.235 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17516.667 grad(E)=0.549 E(BOND)=556.111 E(ANGL)=216.291 | | E(DIHE)=2222.768 E(IMPR)=69.025 E(VDW )=1453.324 E(ELEC)=-22053.194 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=15.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17516.787 grad(E)=0.771 E(BOND)=556.118 E(ANGL)=216.258 | | E(DIHE)=2222.745 E(IMPR)=69.096 E(VDW )=1453.904 E(ELEC)=-22053.917 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=15.762 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17517.373 grad(E)=0.986 E(BOND)=556.528 E(ANGL)=216.415 | | E(DIHE)=2222.758 E(IMPR)=69.134 E(VDW )=1455.600 E(ELEC)=-22056.770 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=15.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17517.486 grad(E)=0.669 E(BOND)=556.367 E(ANGL)=216.337 | | E(DIHE)=2222.753 E(IMPR)=68.927 E(VDW )=1455.109 E(ELEC)=-22055.953 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=15.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17518.299 grad(E)=0.463 E(BOND)=556.750 E(ANGL)=216.380 | | E(DIHE)=2222.758 E(IMPR)=68.842 E(VDW )=1456.002 E(ELEC)=-22057.968 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=15.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-17518.619 grad(E)=0.633 E(BOND)=557.392 E(ANGL)=216.563 | | E(DIHE)=2222.768 E(IMPR)=68.968 E(VDW )=1457.030 E(ELEC)=-22060.247 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=15.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17519.366 grad(E)=0.906 E(BOND)=557.867 E(ANGL)=216.500 | | E(DIHE)=2222.788 E(IMPR)=69.197 E(VDW )=1458.798 E(ELEC)=-22063.378 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=15.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-17519.421 grad(E)=0.705 E(BOND)=557.725 E(ANGL)=216.485 | | E(DIHE)=2222.782 E(IMPR)=69.018 E(VDW )=1458.426 E(ELEC)=-22062.728 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=15.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17520.248 grad(E)=0.606 E(BOND)=557.657 E(ANGL)=216.378 | | E(DIHE)=2222.648 E(IMPR)=68.937 E(VDW )=1459.844 E(ELEC)=-22064.562 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=15.641 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17520.249 grad(E)=0.624 E(BOND)=557.661 E(ANGL)=216.379 | | E(DIHE)=2222.644 E(IMPR)=68.948 E(VDW )=1459.889 E(ELEC)=-22064.620 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=15.640 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17521.056 grad(E)=0.513 E(BOND)=557.427 E(ANGL)=216.330 | | E(DIHE)=2222.616 E(IMPR)=68.695 E(VDW )=1460.990 E(ELEC)=-22065.985 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=15.641 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17521.103 grad(E)=0.643 E(BOND)=557.407 E(ANGL)=216.346 | | E(DIHE)=2222.609 E(IMPR)=68.726 E(VDW )=1461.332 E(ELEC)=-22066.401 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=15.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17521.738 grad(E)=0.922 E(BOND)=557.578 E(ANGL)=216.419 | | E(DIHE)=2222.652 E(IMPR)=68.848 E(VDW )=1462.728 E(ELEC)=-22068.882 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=15.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-17521.783 grad(E)=0.722 E(BOND)=557.509 E(ANGL)=216.382 | | E(DIHE)=2222.642 E(IMPR)=68.710 E(VDW )=1462.439 E(ELEC)=-22068.376 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=15.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17522.574 grad(E)=0.531 E(BOND)=557.781 E(ANGL)=216.505 | | E(DIHE)=2222.681 E(IMPR)=68.605 E(VDW )=1463.494 E(ELEC)=-22070.572 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=15.664 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17522.596 grad(E)=0.619 E(BOND)=557.865 E(ANGL)=216.549 | | E(DIHE)=2222.689 E(IMPR)=68.661 E(VDW )=1463.705 E(ELEC)=-22071.002 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=15.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17523.339 grad(E)=0.584 E(BOND)=557.761 E(ANGL)=216.570 | | E(DIHE)=2222.683 E(IMPR)=68.628 E(VDW )=1464.644 E(ELEC)=-22072.565 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=15.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17523.384 grad(E)=0.742 E(BOND)=557.774 E(ANGL)=216.609 | | E(DIHE)=2222.683 E(IMPR)=68.718 E(VDW )=1464.940 E(ELEC)=-22073.049 | | E(HARM)=0.000 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=15.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17523.965 grad(E)=0.739 E(BOND)=557.531 E(ANGL)=216.569 | | E(DIHE)=2222.686 E(IMPR)=68.769 E(VDW )=1466.212 E(ELEC)=-22074.675 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=15.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17524.008 grad(E)=0.566 E(BOND)=557.551 E(ANGL)=216.556 | | E(DIHE)=2222.684 E(IMPR)=68.654 E(VDW )=1465.945 E(ELEC)=-22074.339 | | E(HARM)=0.000 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=15.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17524.584 grad(E)=0.402 E(BOND)=557.194 E(ANGL)=216.382 | | E(DIHE)=2222.680 E(IMPR)=68.665 E(VDW )=1466.430 E(ELEC)=-22074.902 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=15.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-17524.852 grad(E)=0.564 E(BOND)=556.901 E(ANGL)=216.254 | | E(DIHE)=2222.678 E(IMPR)=68.862 E(VDW )=1467.066 E(ELEC)=-22075.622 | | E(HARM)=0.000 E(CDIH)=3.234 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0004 ----------------------- | Etotal =-17525.314 grad(E)=0.987 E(BOND)=556.716 E(ANGL)=216.502 | | E(DIHE)=2222.683 E(IMPR)=69.110 E(VDW )=1468.092 E(ELEC)=-22077.540 | | E(HARM)=0.000 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=15.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-17525.428 grad(E)=0.661 E(BOND)=556.723 E(ANGL)=216.394 | | E(DIHE)=2222.680 E(IMPR)=68.868 E(VDW )=1467.772 E(ELEC)=-22076.951 | | E(HARM)=0.000 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=15.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17526.046 grad(E)=0.518 E(BOND)=556.819 E(ANGL)=216.735 | | E(DIHE)=2222.714 E(IMPR)=68.622 E(VDW )=1468.459 E(ELEC)=-22078.548 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=15.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17526.049 grad(E)=0.554 E(BOND)=556.836 E(ANGL)=216.767 | | E(DIHE)=2222.717 E(IMPR)=68.629 E(VDW )=1468.512 E(ELEC)=-22078.670 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=15.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17526.648 grad(E)=0.456 E(BOND)=556.991 E(ANGL)=216.748 | | E(DIHE)=2222.760 E(IMPR)=68.500 E(VDW )=1469.037 E(ELEC)=-22079.851 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=15.859 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17526.738 grad(E)=0.642 E(BOND)=557.141 E(ANGL)=216.775 | | E(DIHE)=2222.787 E(IMPR)=68.563 E(VDW )=1469.340 E(ELEC)=-22080.517 | | E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=15.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17527.259 grad(E)=0.756 E(BOND)=557.470 E(ANGL)=216.538 | | E(DIHE)=2222.778 E(IMPR)=68.713 E(VDW )=1470.138 E(ELEC)=-22082.079 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=15.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17527.292 grad(E)=0.595 E(BOND)=557.381 E(ANGL)=216.569 | | E(DIHE)=2222.779 E(IMPR)=68.593 E(VDW )=1469.979 E(ELEC)=-22081.773 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=15.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17527.878 grad(E)=0.486 E(BOND)=557.426 E(ANGL)=216.310 | | E(DIHE)=2222.732 E(IMPR)=68.628 E(VDW )=1470.492 E(ELEC)=-22082.668 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=15.912 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17527.910 grad(E)=0.605 E(BOND)=557.471 E(ANGL)=216.254 | | E(DIHE)=2222.719 E(IMPR)=68.721 E(VDW )=1470.646 E(ELEC)=-22082.931 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=15.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17528.450 grad(E)=0.672 E(BOND)=557.597 E(ANGL)=216.029 | | E(DIHE)=2222.742 E(IMPR)=68.872 E(VDW )=1471.319 E(ELEC)=-22084.257 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=15.937 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17528.459 grad(E)=0.593 E(BOND)=557.570 E(ANGL)=216.045 | | E(DIHE)=2222.739 E(IMPR)=68.810 E(VDW )=1471.242 E(ELEC)=-22084.109 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=15.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17529.062 grad(E)=0.441 E(BOND)=557.739 E(ANGL)=216.045 | | E(DIHE)=2222.801 E(IMPR)=68.809 E(VDW )=1471.810 E(ELEC)=-22085.527 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=15.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17529.074 grad(E)=0.504 E(BOND)=557.788 E(ANGL)=216.059 | | E(DIHE)=2222.812 E(IMPR)=68.856 E(VDW )=1471.905 E(ELEC)=-22085.759 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=15.944 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17529.681 grad(E)=0.362 E(BOND)=557.858 E(ANGL)=216.165 | | E(DIHE)=2222.841 E(IMPR)=68.727 E(VDW )=1472.409 E(ELEC)=-22086.935 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=15.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17529.778 grad(E)=0.493 E(BOND)=557.989 E(ANGL)=216.278 | | E(DIHE)=2222.861 E(IMPR)=68.756 E(VDW )=1472.712 E(ELEC)=-22087.625 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=15.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0004 ----------------------- | Etotal =-17530.315 grad(E)=0.739 E(BOND)=557.703 E(ANGL)=216.377 | | E(DIHE)=2222.934 E(IMPR)=68.737 E(VDW )=1473.375 E(ELEC)=-22088.686 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=15.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-17530.339 grad(E)=0.607 E(BOND)=557.723 E(ANGL)=216.342 | | E(DIHE)=2222.921 E(IMPR)=68.678 E(VDW )=1473.260 E(ELEC)=-22088.506 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=15.950 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17530.793 grad(E)=0.618 E(BOND)=557.480 E(ANGL)=216.359 | | E(DIHE)=2223.099 E(IMPR)=68.494 E(VDW )=1473.828 E(ELEC)=-22089.282 | | E(HARM)=0.000 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=15.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17530.810 grad(E)=0.510 E(BOND)=557.501 E(ANGL)=216.345 | | E(DIHE)=2223.070 E(IMPR)=68.465 E(VDW )=1473.736 E(ELEC)=-22089.159 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=15.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17531.285 grad(E)=0.389 E(BOND)=557.405 E(ANGL)=216.268 | | E(DIHE)=2223.155 E(IMPR)=68.434 E(VDW )=1474.038 E(ELEC)=-22089.795 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=15.937 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17531.388 grad(E)=0.562 E(BOND)=557.401 E(ANGL)=216.254 | | E(DIHE)=2223.219 E(IMPR)=68.534 E(VDW )=1474.263 E(ELEC)=-22090.259 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=15.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17531.816 grad(E)=0.691 E(BOND)=557.631 E(ANGL)=216.425 | | E(DIHE)=2223.268 E(IMPR)=68.622 E(VDW )=1474.796 E(ELEC)=-22091.750 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=15.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-17531.847 grad(E)=0.536 E(BOND)=557.561 E(ANGL)=216.376 | | E(DIHE)=2223.257 E(IMPR)=68.526 E(VDW )=1474.684 E(ELEC)=-22091.443 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=15.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17532.340 grad(E)=0.453 E(BOND)=557.734 E(ANGL)=216.530 | | E(DIHE)=2223.212 E(IMPR)=68.476 E(VDW )=1475.057 E(ELEC)=-22092.543 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=15.877 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17532.356 grad(E)=0.537 E(BOND)=557.792 E(ANGL)=216.575 | | E(DIHE)=2223.203 E(IMPR)=68.516 E(VDW )=1475.138 E(ELEC)=-22092.774 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=15.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17532.749 grad(E)=0.681 E(BOND)=557.881 E(ANGL)=216.538 | | E(DIHE)=2223.111 E(IMPR)=68.630 E(VDW )=1475.583 E(ELEC)=-22093.656 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=15.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17532.770 grad(E)=0.547 E(BOND)=557.847 E(ANGL)=216.534 | | E(DIHE)=2223.128 E(IMPR)=68.547 E(VDW )=1475.500 E(ELEC)=-22093.494 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=15.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17533.242 grad(E)=0.411 E(BOND)=557.787 E(ANGL)=216.339 | | E(DIHE)=2223.076 E(IMPR)=68.526 E(VDW )=1475.892 E(ELEC)=-22093.967 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=15.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17533.252 grad(E)=0.469 E(BOND)=557.792 E(ANGL)=216.317 | | E(DIHE)=2223.069 E(IMPR)=68.561 E(VDW )=1475.956 E(ELEC)=-22094.042 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=15.794 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17533.743 grad(E)=0.330 E(BOND)=557.797 E(ANGL)=216.203 | | E(DIHE)=2223.038 E(IMPR)=68.472 E(VDW )=1476.372 E(ELEC)=-22094.672 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=15.762 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17533.830 grad(E)=0.451 E(BOND)=557.877 E(ANGL)=216.178 | | E(DIHE)=2223.021 E(IMPR)=68.504 E(VDW )=1476.639 E(ELEC)=-22095.068 | | E(HARM)=0.000 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=15.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0004 ----------------------- | Etotal =-17534.214 grad(E)=0.752 E(BOND)=558.295 E(ANGL)=216.262 | | E(DIHE)=2223.007 E(IMPR)=68.583 E(VDW )=1477.328 E(ELEC)=-22096.715 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=15.698 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-17534.247 grad(E)=0.579 E(BOND)=558.177 E(ANGL)=216.227 | | E(DIHE)=2223.010 E(IMPR)=68.497 E(VDW )=1477.175 E(ELEC)=-22096.355 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=15.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17534.668 grad(E)=0.452 E(BOND)=558.523 E(ANGL)=216.351 | | E(DIHE)=2222.976 E(IMPR)=68.379 E(VDW )=1477.732 E(ELEC)=-22097.660 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=15.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17534.668 grad(E)=0.456 E(BOND)=558.528 E(ANGL)=216.353 | | E(DIHE)=2222.976 E(IMPR)=68.380 E(VDW )=1477.738 E(ELEC)=-22097.673 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=15.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17535.047 grad(E)=0.367 E(BOND)=558.468 E(ANGL)=216.276 | | E(DIHE)=2222.950 E(IMPR)=68.320 E(VDW )=1478.089 E(ELEC)=-22098.149 | | E(HARM)=0.000 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=15.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17535.139 grad(E)=0.549 E(BOND)=558.477 E(ANGL)=216.251 | | E(DIHE)=2222.932 E(IMPR)=68.377 E(VDW )=1478.373 E(ELEC)=-22098.527 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=15.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17535.473 grad(E)=0.606 E(BOND)=558.403 E(ANGL)=216.089 | | E(DIHE)=2222.929 E(IMPR)=68.291 E(VDW )=1479.000 E(ELEC)=-22099.137 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=15.626 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17535.504 grad(E)=0.453 E(BOND)=558.398 E(ANGL)=216.111 | | E(DIHE)=2222.929 E(IMPR)=68.243 E(VDW )=1478.857 E(ELEC)=-22099.001 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=15.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17535.867 grad(E)=0.321 E(BOND)=558.351 E(ANGL)=215.974 | | E(DIHE)=2222.928 E(IMPR)=68.193 E(VDW )=1479.190 E(ELEC)=-22099.462 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=15.632 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17535.970 grad(E)=0.451 E(BOND)=558.375 E(ANGL)=215.894 | | E(DIHE)=2222.929 E(IMPR)=68.248 E(VDW )=1479.490 E(ELEC)=-22099.871 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=15.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17536.266 grad(E)=0.655 E(BOND)=558.497 E(ANGL)=216.016 | | E(DIHE)=2222.865 E(IMPR)=68.520 E(VDW )=1480.107 E(ELEC)=-22101.248 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=15.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-17536.311 grad(E)=0.466 E(BOND)=558.441 E(ANGL)=215.969 | | E(DIHE)=2222.881 E(IMPR)=68.366 E(VDW )=1479.941 E(ELEC)=-22100.882 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=15.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17536.706 grad(E)=0.373 E(BOND)=558.446 E(ANGL)=216.131 | | E(DIHE)=2222.884 E(IMPR)=68.364 E(VDW )=1480.449 E(ELEC)=-22101.948 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=15.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17536.717 grad(E)=0.436 E(BOND)=558.464 E(ANGL)=216.173 | | E(DIHE)=2222.885 E(IMPR)=68.400 E(VDW )=1480.549 E(ELEC)=-22102.156 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=15.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17537.126 grad(E)=0.399 E(BOND)=558.309 E(ANGL)=216.151 | | E(DIHE)=2222.919 E(IMPR)=68.390 E(VDW )=1481.085 E(ELEC)=-22102.960 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=15.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17537.134 grad(E)=0.460 E(BOND)=558.299 E(ANGL)=216.157 | | E(DIHE)=2222.925 E(IMPR)=68.419 E(VDW )=1481.176 E(ELEC)=-22103.093 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=15.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17537.393 grad(E)=0.671 E(BOND)=558.130 E(ANGL)=216.006 | | E(DIHE)=2222.956 E(IMPR)=68.527 E(VDW )=1481.750 E(ELEC)=-22103.786 | | E(HARM)=0.000 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=15.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-17537.437 grad(E)=0.470 E(BOND)=558.156 E(ANGL)=216.036 | | E(DIHE)=2222.947 E(IMPR)=68.419 E(VDW )=1481.590 E(ELEC)=-22103.596 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=15.680 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17537.818 grad(E)=0.324 E(BOND)=558.101 E(ANGL)=215.955 | | E(DIHE)=2222.931 E(IMPR)=68.356 E(VDW )=1481.943 E(ELEC)=-22104.135 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=15.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17537.847 grad(E)=0.405 E(BOND)=558.113 E(ANGL)=215.945 | | E(DIHE)=2222.926 E(IMPR)=68.386 E(VDW )=1482.070 E(ELEC)=-22104.326 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=15.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17538.191 grad(E)=0.437 E(BOND)=558.277 E(ANGL)=216.132 | | E(DIHE)=2222.962 E(IMPR)=68.309 E(VDW )=1482.431 E(ELEC)=-22105.311 | | E(HARM)=0.000 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=15.684 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17538.196 grad(E)=0.497 E(BOND)=558.311 E(ANGL)=216.166 | | E(DIHE)=2222.967 E(IMPR)=68.323 E(VDW )=1482.483 E(ELEC)=-22105.451 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=15.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17538.469 grad(E)=0.522 E(BOND)=558.657 E(ANGL)=216.471 | | E(DIHE)=2223.029 E(IMPR)=68.236 E(VDW )=1482.870 E(ELEC)=-22106.711 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=15.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17538.483 grad(E)=0.418 E(BOND)=558.582 E(ANGL)=216.408 | | E(DIHE)=2223.018 E(IMPR)=68.210 E(VDW )=1482.799 E(ELEC)=-22106.483 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=15.686 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17538.775 grad(E)=0.301 E(BOND)=558.716 E(ANGL)=216.454 | | E(DIHE)=2223.044 E(IMPR)=68.159 E(VDW )=1482.975 E(ELEC)=-22107.117 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=15.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17538.846 grad(E)=0.427 E(BOND)=558.866 E(ANGL)=216.517 | | E(DIHE)=2223.066 E(IMPR)=68.204 E(VDW )=1483.118 E(ELEC)=-22107.620 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=15.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17539.146 grad(E)=0.502 E(BOND)=558.949 E(ANGL)=216.453 | | E(DIHE)=2223.101 E(IMPR)=68.284 E(VDW )=1483.397 E(ELEC)=-22108.357 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=15.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17539.155 grad(E)=0.422 E(BOND)=558.926 E(ANGL)=216.455 | | E(DIHE)=2223.096 E(IMPR)=68.239 E(VDW )=1483.355 E(ELEC)=-22108.248 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=15.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17539.485 grad(E)=0.366 E(BOND)=558.812 E(ANGL)=216.359 | | E(DIHE)=2223.112 E(IMPR)=68.269 E(VDW )=1483.640 E(ELEC)=-22108.676 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=15.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17539.487 grad(E)=0.400 E(BOND)=558.808 E(ANGL)=216.355 | | E(DIHE)=2223.114 E(IMPR)=68.289 E(VDW )=1483.669 E(ELEC)=-22108.717 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=15.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17539.808 grad(E)=0.387 E(BOND)=558.745 E(ANGL)=216.352 | | E(DIHE)=2223.202 E(IMPR)=68.248 E(VDW )=1484.002 E(ELEC)=-22109.310 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=15.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17539.810 grad(E)=0.418 E(BOND)=558.745 E(ANGL)=216.355 | | E(DIHE)=2223.210 E(IMPR)=68.258 E(VDW )=1484.031 E(ELEC)=-22109.359 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=15.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17540.009 grad(E)=0.594 E(BOND)=558.838 E(ANGL)=216.505 | | E(DIHE)=2223.270 E(IMPR)=68.297 E(VDW )=1484.292 E(ELEC)=-22110.149 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=15.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-17540.044 grad(E)=0.414 E(BOND)=558.797 E(ANGL)=216.453 | | E(DIHE)=2223.253 E(IMPR)=68.225 E(VDW )=1484.219 E(ELEC)=-22109.931 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=15.665 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17540.339 grad(E)=0.280 E(BOND)=558.859 E(ANGL)=216.507 | | E(DIHE)=2223.248 E(IMPR)=68.152 E(VDW )=1484.389 E(ELEC)=-22110.432 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=15.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17540.367 grad(E)=0.358 E(BOND)=558.911 E(ANGL)=216.548 | | E(DIHE)=2223.247 E(IMPR)=68.168 E(VDW )=1484.462 E(ELEC)=-22110.640 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=15.632 | | 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= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17540.634 grad(E)=0.427 E(BOND)=558.725 E(ANGL)=216.428 | | E(DIHE)=2223.250 E(IMPR)=68.141 E(VDW )=1484.672 E(ELEC)=-22110.738 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=15.595 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17540.636 grad(E)=0.475 E(BOND)=558.710 E(ANGL)=216.418 | | E(DIHE)=2223.251 E(IMPR)=68.154 E(VDW )=1484.697 E(ELEC)=-22110.749 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=15.591 | | 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 | ------------------------------------------------------------------------------- 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. = 0.015, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.015, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.015, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.015, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.015, #(violat.> 0.2)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.2)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 0.000000E+00 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 9 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.686 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.136 E(NOE)= 0.921 ========== spectrum 1 restraint 45 ========== set-i-atoms 39 THR HB set-j-atoms 40 VAL HN R= 3.570 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.150 E(NOE)= 1.131 ========== spectrum 1 restraint 82 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.092 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.142 E(NOE)= 1.015 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.675 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.155 E(NOE)= 1.199 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.466 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.166 E(NOE)= 1.385 ========== spectrum 1 restraint 540 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.484 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.134 E(NOE)= 0.898 ========== spectrum 1 restraint 620 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 4.041 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.151 E(NOE)= 1.134 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.366 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.136 E(NOE)= 0.927 NOEPRI: RMS diff. = 0.015, #(violat.> 0.1)= 8 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.1)= 8 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 8.00000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.154814E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 0 RMS deviation= 0.612 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.612476 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 14 CA | 14 CB ) 1.591 1.540 0.051 0.641 250.000 ( 33 C | 34 N ) 1.278 1.329 -0.051 0.654 250.000 ( 36 N | 36 CA ) 1.400 1.458 -0.058 0.849 250.000 ( 88 N | 88 CA ) 1.511 1.458 0.053 0.694 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186166E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 21 CB | 21 OG | 21 HG ) 103.148 109.497 -6.349 0.614 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 113.753 120.002 -6.249 0.595 50.000 ( 48 HH21| 48 NH2 | 48 HH22) 114.926 120.002 -5.076 0.392 50.000 ( 53 HH11| 53 NH1 | 53 HH12) 114.777 120.002 -5.224 0.416 50.000 ( 56 CA | 56 CB | 56 HB1 ) 103.891 109.283 -5.392 0.443 50.000 ( 63 N | 63 CA | 63 C ) 104.705 111.140 -6.435 3.153 250.000 ( 66 N | 66 CA | 66 C ) 107.419 112.500 -5.081 1.966 250.000 ( 68 N | 68 CA | 68 HA ) 100.058 108.051 -7.993 0.973 50.000 ( 68 HA | 68 CA | 68 C ) 102.736 108.991 -6.255 0.596 50.000 ( 68 CB | 68 CA | 68 C ) 115.792 110.109 5.683 2.459 250.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.755 120.002 -5.247 0.419 50.000 ( 90 CZ | 90 NH2 | 90 HH21) 125.171 119.999 5.172 0.407 50.000 ( 90 HH21| 90 NH2 | 90 HH22) 112.830 120.002 -7.172 0.783 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 13 RMS deviation= 1.058 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05811 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 13.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 7 CA | 7 C | 8 N | 8 CA ) -174.637 180.000 -5.363 0.876 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 173.320 180.000 6.680 1.359 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.907 180.000 -5.093 0.790 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -171.102 180.000 -8.898 2.412 100.000 0 ( 28 CA | 28 C | 29 N | 29 CA ) 174.276 180.000 5.724 0.998 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 168.384 180.000 11.616 4.110 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 172.286 180.000 7.714 1.812 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -173.493 180.000 -6.507 1.290 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.201 180.000 -5.799 1.025 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.237 180.000 5.763 1.012 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -170.755 180.000 -9.245 2.604 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -174.216 180.000 -5.784 1.019 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -170.902 180.000 -9.098 2.521 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.461 180.000 6.539 1.302 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 174.082 180.000 5.918 1.067 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -174.275 180.000 -5.725 0.998 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) 171.037 180.000 8.963 2.447 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 173.041 180.000 6.959 1.475 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 174.401 180.000 5.599 0.955 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) -174.199 180.000 -5.801 1.025 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 20 RMS deviation= 1.414 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.41365 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 20.0000 (real) X-PLOR> X-PLOR> if ($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 4839 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4839 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 178832 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3735.029 grad(E)=2.690 E(BOND)=51.418 E(ANGL)=174.864 | | E(DIHE)=444.650 E(IMPR)=68.154 E(VDW )=-482.492 E(ELEC)=-4010.505 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=15.591 | | 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 | ------------------------------------------------------------------------------- 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 4839 ASSFIL: file /u/volkman/at1g16640/9valid/9a/refined_input/refined_13.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= 4839 current= 0 HEAP: maximum use= 2342133 current use= 822672 X-PLOR: total CPU time= 896.0300 s X-PLOR: entry time at 09:23:12 28-Dec-04 X-PLOR: exit time at 09:38:09 28-Dec-04