XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 09:06:12 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_11.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_11.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_11.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_11.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:28-Dec-04 01:57:39 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/9/analyzed_input/analyzed_11.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 2771.78 COOR>REMARK E-NOE_restraints: 26.9247 COOR>REMARK E-CDIH_restraints: 2.60001 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.039967E-02 COOR>REMARK RMS-CDIH_restraints: 0.544395 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 3 14 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:57:13 created by user: COOR>ATOM 1 HA MET 1 2.443 -0.998 -1.424 1.00 0.00 COOR>ATOM 2 CB MET 1 1.151 0.409 -2.396 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 44.997000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.369000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.127000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -31.405000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 15.433000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -20.025000 X-PLOR>evaluate ($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= 1689(MAXA= 36000) NBOND= 1709(MAXB= 36000) NTHETA= 3068(MAXT= 36000) NGRP= 108(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2337(MAXA= 36000) NBOND= 2141(MAXB= 36000) NTHETA= 3284(MAXT= 36000) NGRP= 324(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1770(MAXA= 36000) NBOND= 1763(MAXB= 36000) NTHETA= 3095(MAXT= 36000) NGRP= 135(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1776(MAXA= 36000) NBOND= 1767(MAXB= 36000) NTHETA= 3097(MAXT= 36000) NGRP= 137(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2424(MAXA= 36000) NBOND= 2199(MAXB= 36000) NTHETA= 3313(MAXT= 36000) NGRP= 353(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1848(MAXA= 36000) NBOND= 1815(MAXB= 36000) NTHETA= 3121(MAXT= 36000) NGRP= 161(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2496(MAXA= 36000) NBOND= 2247(MAXB= 36000) NTHETA= 3337(MAXT= 36000) NGRP= 377(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2073(MAXA= 36000) NBOND= 1965(MAXB= 36000) NTHETA= 3196(MAXT= 36000) NGRP= 236(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2721(MAXA= 36000) NBOND= 2397(MAXB= 36000) NTHETA= 3412(MAXT= 36000) NGRP= 452(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2100(MAXA= 36000) NBOND= 1983(MAXB= 36000) NTHETA= 3205(MAXT= 36000) NGRP= 245(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2748(MAXA= 36000) NBOND= 2415(MAXB= 36000) NTHETA= 3421(MAXT= 36000) NGRP= 461(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2124(MAXA= 36000) NBOND= 1999(MAXB= 36000) NTHETA= 3213(MAXT= 36000) NGRP= 253(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2772(MAXA= 36000) NBOND= 2431(MAXB= 36000) NTHETA= 3429(MAXT= 36000) NGRP= 469(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2973(MAXA= 36000) NBOND= 2565(MAXB= 36000) NTHETA= 3496(MAXT= 36000) NGRP= 536(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2331(MAXA= 36000) NBOND= 2137(MAXB= 36000) NTHETA= 3282(MAXT= 36000) NGRP= 322(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2331(MAXA= 36000) NBOND= 2137(MAXB= 36000) NTHETA= 3282(MAXT= 36000) NGRP= 322(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2331(MAXA= 36000) NBOND= 2137(MAXB= 36000) NTHETA= 3282(MAXT= 36000) NGRP= 322(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2331(MAXA= 36000) NBOND= 2137(MAXB= 36000) NTHETA= 3282(MAXT= 36000) NGRP= 322(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2439(MAXA= 36000) NBOND= 2209(MAXB= 36000) NTHETA= 3318(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3087(MAXA= 36000) NBOND= 2641(MAXB= 36000) NTHETA= 3534(MAXT= 36000) NGRP= 574(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2649(MAXA= 36000) NBOND= 2349(MAXB= 36000) NTHETA= 3388(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3297(MAXA= 36000) NBOND= 2781(MAXB= 36000) NTHETA= 3604(MAXT= 36000) NGRP= 644(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2724(MAXA= 36000) NBOND= 2399(MAXB= 36000) NTHETA= 3413(MAXT= 36000) NGRP= 453(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3372(MAXA= 36000) NBOND= 2831(MAXB= 36000) NTHETA= 3629(MAXT= 36000) NGRP= 669(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2931(MAXA= 36000) NBOND= 2537(MAXB= 36000) NTHETA= 3482(MAXT= 36000) NGRP= 522(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3579(MAXA= 36000) NBOND= 2969(MAXB= 36000) NTHETA= 3698(MAXT= 36000) NGRP= 738(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2952(MAXA= 36000) NBOND= 2551(MAXB= 36000) NTHETA= 3489(MAXT= 36000) NGRP= 529(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3600(MAXA= 36000) NBOND= 2983(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 745(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3108(MAXA= 36000) NBOND= 2655(MAXB= 36000) NTHETA= 3541(MAXT= 36000) NGRP= 581(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3756(MAXA= 36000) NBOND= 3087(MAXB= 36000) NTHETA= 3757(MAXT= 36000) NGRP= 797(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3219(MAXA= 36000) NBOND= 2729(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 618(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3867(MAXA= 36000) NBOND= 3161(MAXB= 36000) NTHETA= 3794(MAXT= 36000) NGRP= 834(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3408(MAXA= 36000) NBOND= 2855(MAXB= 36000) NTHETA= 3641(MAXT= 36000) NGRP= 681(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4056(MAXA= 36000) NBOND= 3287(MAXB= 36000) NTHETA= 3857(MAXT= 36000) NGRP= 897(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3471(MAXA= 36000) NBOND= 2897(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 702(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4119(MAXA= 36000) NBOND= 3329(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 918(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3471(MAXA= 36000) NBOND= 2897(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 702(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4119(MAXA= 36000) NBOND= 3329(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 918(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3471(MAXA= 36000) NBOND= 2897(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 702(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4119(MAXA= 36000) NBOND= 3329(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 918(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3471(MAXA= 36000) NBOND= 2897(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 702(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4119(MAXA= 36000) NBOND= 3329(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 918(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3504(MAXA= 36000) NBOND= 2919(MAXB= 36000) NTHETA= 3673(MAXT= 36000) NGRP= 713(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4152(MAXA= 36000) NBOND= 3351(MAXB= 36000) NTHETA= 3889(MAXT= 36000) NGRP= 929(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3660(MAXA= 36000) NBOND= 3023(MAXB= 36000) NTHETA= 3725(MAXT= 36000) NGRP= 765(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4308(MAXA= 36000) NBOND= 3455(MAXB= 36000) NTHETA= 3941(MAXT= 36000) NGRP= 981(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4587(MAXA= 36000) NBOND= 3641(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1074(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4077(MAXA= 36000) NBOND= 3301(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 904(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4725(MAXA= 36000) NBOND= 3733(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 1120(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4293(MAXA= 36000) NBOND= 3445(MAXB= 36000) NTHETA= 3936(MAXT= 36000) NGRP= 976(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4941(MAXA= 36000) NBOND= 3877(MAXB= 36000) NTHETA= 4152(MAXT= 36000) NGRP= 1192(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4356(MAXA= 36000) NBOND= 3487(MAXB= 36000) NTHETA= 3957(MAXT= 36000) NGRP= 997(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5004(MAXA= 36000) NBOND= 3919(MAXB= 36000) NTHETA= 4173(MAXT= 36000) NGRP= 1213(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4560(MAXA= 36000) NBOND= 3623(MAXB= 36000) NTHETA= 4025(MAXT= 36000) NGRP= 1065(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5208(MAXA= 36000) NBOND= 4055(MAXB= 36000) NTHETA= 4241(MAXT= 36000) NGRP= 1281(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4671(MAXA= 36000) NBOND= 3697(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1102(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5319(MAXA= 36000) NBOND= 4129(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1318(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4671(MAXA= 36000) NBOND= 3697(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1102(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5319(MAXA= 36000) NBOND= 4129(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1318(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4671(MAXA= 36000) NBOND= 3697(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1102(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5319(MAXA= 36000) NBOND= 4129(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1318(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4671(MAXA= 36000) NBOND= 3697(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1102(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5319(MAXA= 36000) NBOND= 4129(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1318(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4671(MAXA= 36000) NBOND= 3697(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1102(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5319(MAXA= 36000) NBOND= 4129(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1318(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4674(MAXA= 36000) NBOND= 3699(MAXB= 36000) NTHETA= 4063(MAXT= 36000) NGRP= 1103(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5322(MAXA= 36000) NBOND= 4131(MAXB= 36000) NTHETA= 4279(MAXT= 36000) NGRP= 1319(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4674(MAXA= 36000) NBOND= 3699(MAXB= 36000) NTHETA= 4063(MAXT= 36000) NGRP= 1103(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5322(MAXA= 36000) NBOND= 4131(MAXB= 36000) NTHETA= 4279(MAXT= 36000) NGRP= 1319(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4686(MAXA= 36000) NBOND= 3707(MAXB= 36000) NTHETA= 4067(MAXT= 36000) NGRP= 1107(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5334(MAXA= 36000) NBOND= 4139(MAXB= 36000) NTHETA= 4283(MAXT= 36000) NGRP= 1323(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5439(MAXA= 36000) NBOND= 4209(MAXB= 36000) NTHETA= 4318(MAXT= 36000) NGRP= 1358(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5439(MAXA= 36000) NBOND= 4209(MAXB= 36000) NTHETA= 4318(MAXT= 36000) NGRP= 1358(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5478(MAXA= 36000) NBOND= 4235(MAXB= 36000) NTHETA= 4331(MAXT= 36000) NGRP= 1371(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5478(MAXA= 36000) NBOND= 4235(MAXB= 36000) NTHETA= 4331(MAXT= 36000) NGRP= 1371(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5478(MAXA= 36000) NBOND= 4235(MAXB= 36000) NTHETA= 4331(MAXT= 36000) NGRP= 1371(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4830 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.050 SELRPN: 2 atoms have been selected out of 4830 SELRPN: 1 atoms have been selected out of 4830 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4830 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3153 atoms have been selected out of 4830 SELRPN: 3153 atoms have been selected out of 4830 SELRPN: 3153 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4830 SELRPN: 1677 atoms have been selected out of 4830 SELRPN: 1677 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9459 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12550 exclusions, 4287 interactions(1-4) and 8263 GB exclusions NBONDS: found 470918 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8704.876 grad(E)=17.186 E(BOND)=233.790 E(ANGL)=403.833 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=1000.934 E(ELEC)=-11093.592 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8792.527 grad(E)=16.128 E(BOND)=238.737 E(ANGL)=411.037 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=992.046 E(ELEC)=-11184.507 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8908.207 grad(E)=15.778 E(BOND)=317.241 E(ANGL)=522.914 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=966.032 E(ELEC)=-11464.554 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9055.828 grad(E)=15.013 E(BOND)=428.625 E(ANGL)=454.249 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=945.843 E(ELEC)=-11634.704 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9119.294 grad(E)=15.229 E(BOND)=634.833 E(ANGL)=412.136 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=923.799 E(ELEC)=-11840.221 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9321.949 grad(E)=14.969 E(BOND)=671.475 E(ANGL)=414.230 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=925.834 E(ELEC)=-12083.649 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9454.781 grad(E)=16.140 E(BOND)=942.891 E(ANGL)=432.132 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=943.047 E(ELEC)=-12523.010 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9791.730 grad(E)=17.911 E(BOND)=809.216 E(ANGL)=482.332 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=987.938 E(ELEC)=-12821.376 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9791.732 grad(E)=17.928 E(BOND)=809.184 E(ANGL)=482.975 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=988.151 E(ELEC)=-12822.202 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10140.962 grad(E)=16.590 E(BOND)=789.968 E(ANGL)=477.922 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=1040.161 E(ELEC)=-13199.172 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10143.244 grad(E)=16.299 E(BOND)=782.601 E(ANGL)=462.109 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=1034.145 E(ELEC)=-13172.259 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10273.424 grad(E)=15.445 E(BOND)=574.014 E(ANGL)=445.921 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=1021.946 E(ELEC)=-13065.465 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10278.826 grad(E)=15.036 E(BOND)=599.284 E(ANGL)=431.390 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=1023.687 E(ELEC)=-13083.347 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10340.194 grad(E)=14.712 E(BOND)=520.960 E(ANGL)=415.627 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=1020.524 E(ELEC)=-13047.464 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10357.571 grad(E)=14.962 E(BOND)=471.201 E(ANGL)=418.560 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=1018.205 E(ELEC)=-13015.696 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10408.952 grad(E)=15.234 E(BOND)=412.682 E(ANGL)=495.910 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=1003.817 E(ELEC)=-13071.520 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10412.667 grad(E)=14.922 E(BOND)=422.201 E(ANGL)=468.539 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=1006.465 E(ELEC)=-13060.032 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10494.719 grad(E)=14.814 E(BOND)=383.763 E(ANGL)=464.837 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=999.690 E(ELEC)=-13093.167 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10577.714 grad(E)=15.502 E(BOND)=383.892 E(ANGL)=467.053 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=994.483 E(ELEC)=-13173.301 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10755.255 grad(E)=15.786 E(BOND)=511.581 E(ANGL)=442.610 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=972.883 E(ELEC)=-13432.489 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10756.506 grad(E)=15.962 E(BOND)=530.043 E(ANGL)=447.300 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=972.280 E(ELEC)=-13456.289 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10820.222 grad(E)=15.850 E(BOND)=817.098 E(ANGL)=459.345 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=943.269 E(ELEC)=-13790.094 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10866.786 grad(E)=14.746 E(BOND)=672.047 E(ANGL)=418.251 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=952.070 E(ELEC)=-13659.313 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10901.883 grad(E)=14.614 E(BOND)=625.333 E(ANGL)=417.939 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=949.443 E(ELEC)=-13644.758 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10928.358 grad(E)=14.806 E(BOND)=570.107 E(ANGL)=423.676 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=945.028 E(ELEC)=-13617.329 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | 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 471205 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-10975.315 grad(E)=15.387 E(BOND)=501.406 E(ANGL)=462.446 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=955.861 E(ELEC)=-13645.187 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10978.564 grad(E)=15.033 E(BOND)=512.265 E(ANGL)=445.353 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=953.207 E(ELEC)=-13639.549 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11051.293 grad(E)=14.829 E(BOND)=476.262 E(ANGL)=447.075 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=973.128 E(ELEC)=-13697.918 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-11070.562 grad(E)=15.049 E(BOND)=473.847 E(ANGL)=459.591 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=996.071 E(ELEC)=-13750.231 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-11065.655 grad(E)=16.694 E(BOND)=461.612 E(ANGL)=475.800 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=1009.483 E(ELEC)=-13762.709 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-11114.924 grad(E)=14.802 E(BOND)=461.632 E(ANGL)=427.660 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=1001.795 E(ELEC)=-13756.169 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-11163.758 grad(E)=14.619 E(BOND)=484.603 E(ANGL)=423.932 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=1009.451 E(ELEC)=-13831.903 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0010 ----------------------- | Etotal =-11210.973 grad(E)=14.998 E(BOND)=603.764 E(ANGL)=439.009 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=1037.071 E(ELEC)=-14040.976 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-11213.316 grad(E)=14.805 E(BOND)=576.620 E(ANGL)=432.463 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=1031.487 E(ELEC)=-14004.046 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0011 ----------------------- | Etotal =-11280.314 grad(E)=15.207 E(BOND)=666.724 E(ANGL)=438.572 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=1074.110 E(ELEC)=-14209.879 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0002 ----------------------- | Etotal =-11281.856 grad(E)=15.038 E(BOND)=648.793 E(ANGL)=433.613 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=1066.810 E(ELEC)=-14181.231 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11368.294 grad(E)=14.813 E(BOND)=585.762 E(ANGL)=424.238 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=1109.850 E(ELEC)=-14238.304 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11368.663 grad(E)=14.878 E(BOND)=584.059 E(ANGL)=426.157 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=1113.334 E(ELEC)=-14242.373 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-11425.293 grad(E)=14.790 E(BOND)=535.230 E(ANGL)=446.647 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=1143.860 E(ELEC)=-14301.190 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11425.309 grad(E)=14.780 E(BOND)=535.674 E(ANGL)=445.803 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=1143.264 E(ELEC)=-14300.210 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | 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 | ------------------------------------------------------------------------------- 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 4830 X-PLOR> vector do (refx=x) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4830 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4830 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4830 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4830 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4830 SELRPN: 0 atoms have been selected out of 4830 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14490 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12550 exclusions, 4287 interactions(1-4) and 8263 GB exclusions NBONDS: found 471783 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 =-11425.309 grad(E)=14.780 E(BOND)=535.674 E(ANGL)=445.803 | | E(DIHE)=712.427 E(IMPR)=8.208 E(VDW )=1143.264 E(ELEC)=-14300.210 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11439.923 grad(E)=14.448 E(BOND)=525.108 E(ANGL)=443.437 | | E(DIHE)=712.387 E(IMPR)=8.275 E(VDW )=1141.282 E(ELEC)=-14299.859 | | E(HARM)=0.001 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=26.871 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11556.476 grad(E)=11.564 E(BOND)=443.255 E(ANGL)=423.408 | | E(DIHE)=712.024 E(IMPR)=8.921 E(VDW )=1123.791 E(ELEC)=-14296.695 | | E(HARM)=0.058 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=26.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11754.487 grad(E)=7.122 E(BOND)=349.762 E(ANGL)=367.741 | | E(DIHE)=710.645 E(IMPR)=12.236 E(VDW )=1062.086 E(ELEC)=-14284.554 | | E(HARM)=1.156 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=24.600 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11883.411 grad(E)=5.400 E(BOND)=318.467 E(ANGL)=334.470 | | E(DIHE)=709.062 E(IMPR)=16.458 E(VDW )=1009.961 E(ELEC)=-14297.409 | | E(HARM)=1.797 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=22.254 | | 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= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-12000.107 grad(E)=7.844 E(BOND)=362.984 E(ANGL)=287.962 | | E(DIHE)=705.611 E(IMPR)=29.923 E(VDW )=913.779 E(ELEC)=-14325.081 | | E(HARM)=4.987 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=17.632 | | 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= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-12181.975 grad(E)=7.825 E(BOND)=381.233 E(ANGL)=230.608 | | E(DIHE)=701.051 E(IMPR)=106.472 E(VDW )=799.993 E(ELEC)=-14429.890 | | E(HARM)=14.239 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=10.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-12183.480 grad(E)=6.883 E(BOND)=362.576 E(ANGL)=229.929 | | E(DIHE)=701.562 E(IMPR)=101.663 E(VDW )=811.076 E(ELEC)=-14417.740 | | E(HARM)=12.768 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=11.213 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-12315.749 grad(E)=6.859 E(BOND)=349.437 E(ANGL)=226.005 | | E(DIHE)=697.225 E(IMPR)=107.776 E(VDW )=747.191 E(ELEC)=-14478.566 | | E(HARM)=23.127 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=7.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-12318.677 grad(E)=6.152 E(BOND)=335.736 E(ANGL)=223.939 | | E(DIHE)=697.754 E(IMPR)=106.762 E(VDW )=754.328 E(ELEC)=-14470.868 | | E(HARM)=21.538 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=7.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-12426.262 grad(E)=5.422 E(BOND)=303.367 E(ANGL)=199.492 | | E(DIHE)=694.622 E(IMPR)=103.365 E(VDW )=715.463 E(ELEC)=-14482.666 | | E(HARM)=29.684 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=6.557 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12426.552 grad(E)=5.144 E(BOND)=300.642 E(ANGL)=199.805 | | E(DIHE)=694.770 E(IMPR)=103.440 E(VDW )=717.220 E(ELEC)=-14482.101 | | E(HARM)=29.225 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=6.611 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12530.893 grad(E)=3.518 E(BOND)=293.728 E(ANGL)=200.861 | | E(DIHE)=692.438 E(IMPR)=99.196 E(VDW )=686.734 E(ELEC)=-14553.370 | | E(HARM)=39.966 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=5.721 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0002 ----------------------- | Etotal =-12546.830 grad(E)=4.789 E(BOND)=316.827 E(ANGL)=211.201 | | E(DIHE)=691.249 E(IMPR)=98.540 E(VDW )=671.887 E(ELEC)=-14594.125 | | E(HARM)=47.448 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=5.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-12627.599 grad(E)=5.419 E(BOND)=347.890 E(ANGL)=222.779 | | E(DIHE)=689.232 E(IMPR)=102.277 E(VDW )=633.428 E(ELEC)=-14702.280 | | E(HARM)=70.133 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=5.276 | | 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= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-12631.759 grad(E)=4.368 E(BOND)=329.177 E(ANGL)=217.170 | | E(DIHE)=689.557 E(IMPR)=101.025 E(VDW )=639.584 E(ELEC)=-14682.819 | | E(HARM)=65.537 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=5.277 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12699.367 grad(E)=3.897 E(BOND)=326.564 E(ANGL)=208.573 | | E(DIHE)=687.805 E(IMPR)=99.889 E(VDW )=612.989 E(ELEC)=-14723.794 | | E(HARM)=81.560 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=5.332 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12699.495 grad(E)=3.728 E(BOND)=324.597 E(ANGL)=208.359 | | E(DIHE)=687.874 E(IMPR)=99.858 E(VDW )=614.010 E(ELEC)=-14722.098 | | E(HARM)=80.822 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=5.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-12757.009 grad(E)=2.883 E(BOND)=318.319 E(ANGL)=211.326 | | E(DIHE)=687.041 E(IMPR)=101.331 E(VDW )=599.321 E(ELEC)=-14776.682 | | E(HARM)=95.417 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=5.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-12760.194 grad(E)=3.479 E(BOND)=325.668 E(ANGL)=215.209 | | E(DIHE)=686.809 E(IMPR)=102.122 E(VDW )=595.474 E(ELEC)=-14792.799 | | E(HARM)=100.198 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=5.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12814.455 grad(E)=3.514 E(BOND)=310.281 E(ANGL)=212.937 | | E(DIHE)=686.274 E(IMPR)=102.504 E(VDW )=585.415 E(ELEC)=-14838.126 | | E(HARM)=118.739 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=5.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12814.470 grad(E)=3.570 E(BOND)=310.646 E(ANGL)=213.081 | | E(DIHE)=686.265 E(IMPR)=102.528 E(VDW )=585.276 E(ELEC)=-14838.883 | | E(HARM)=119.080 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=5.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12866.839 grad(E)=3.662 E(BOND)=297.740 E(ANGL)=207.812 | | E(DIHE)=685.086 E(IMPR)=102.340 E(VDW )=578.501 E(ELEC)=-14887.093 | | E(HARM)=140.886 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=6.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12866.901 grad(E)=3.541 E(BOND)=296.923 E(ANGL)=207.626 | | E(DIHE)=685.125 E(IMPR)=102.314 E(VDW )=578.662 E(ELEC)=-14885.493 | | E(HARM)=140.092 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=6.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12919.604 grad(E)=3.295 E(BOND)=301.581 E(ANGL)=213.256 | | E(DIHE)=683.720 E(IMPR)=104.548 E(VDW )=574.098 E(ELEC)=-14971.098 | | E(HARM)=165.518 E(CDIH)=1.770 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12919.764 grad(E)=3.463 E(BOND)=303.754 E(ANGL)=214.237 | | E(DIHE)=683.642 E(IMPR)=104.715 E(VDW )=573.950 E(ELEC)=-14976.063 | | E(HARM)=167.126 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=7.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12964.341 grad(E)=3.611 E(BOND)=325.877 E(ANGL)=203.871 | | E(DIHE)=682.367 E(IMPR)=102.871 E(VDW )=569.169 E(ELEC)=-15053.698 | | E(HARM)=195.671 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=7.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-12965.115 grad(E)=3.201 E(BOND)=319.244 E(ANGL)=203.851 | | E(DIHE)=682.508 E(IMPR)=103.002 E(VDW )=569.510 E(ELEC)=-15044.742 | | E(HARM)=192.141 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=7.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-13000.095 grad(E)=3.109 E(BOND)=329.424 E(ANGL)=208.522 | | E(DIHE)=680.589 E(IMPR)=102.050 E(VDW )=567.601 E(ELEC)=-15114.788 | | E(HARM)=216.580 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=8.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-13000.163 grad(E)=2.995 E(BOND)=327.854 E(ANGL)=208.079 | | E(DIHE)=680.668 E(IMPR)=102.071 E(VDW )=567.630 E(ELEC)=-15111.838 | | E(HARM)=215.492 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=8.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-13035.701 grad(E)=2.653 E(BOND)=325.825 E(ANGL)=212.979 | | E(DIHE)=679.057 E(IMPR)=100.822 E(VDW )=570.472 E(ELEC)=-15169.837 | | E(HARM)=235.604 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=8.254 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-13036.797 grad(E)=3.080 E(BOND)=329.930 E(ANGL)=215.115 | | E(DIHE)=678.730 E(IMPR)=100.655 E(VDW )=571.270 E(ELEC)=-15181.957 | | E(HARM)=240.063 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=8.320 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-13077.223 grad(E)=2.792 E(BOND)=315.164 E(ANGL)=211.658 | | E(DIHE)=676.756 E(IMPR)=97.593 E(VDW )=575.613 E(ELEC)=-15223.574 | | E(HARM)=260.157 E(CDIH)=0.800 E(NCS )=0.000 E(NOE )=8.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-13077.670 grad(E)=3.099 E(BOND)=316.331 E(ANGL)=212.218 | | E(DIHE)=676.530 E(IMPR)=97.317 E(VDW )=576.244 E(ELEC)=-15228.430 | | E(HARM)=262.666 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=8.658 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-13115.662 grad(E)=3.173 E(BOND)=317.152 E(ANGL)=220.983 | | E(DIHE)=674.211 E(IMPR)=94.228 E(VDW )=579.545 E(ELEC)=-15297.075 | | E(HARM)=285.478 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=8.941 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-13115.854 grad(E)=2.958 E(BOND)=315.211 E(ANGL)=219.864 | | E(DIHE)=674.360 E(IMPR)=94.376 E(VDW )=579.248 E(ELEC)=-15292.527 | | E(HARM)=283.861 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=8.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13154.177 grad(E)=2.705 E(BOND)=317.494 E(ANGL)=226.514 | | E(DIHE)=672.747 E(IMPR)=90.277 E(VDW )=582.047 E(ELEC)=-15354.132 | | E(HARM)=301.009 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=9.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-13154.450 grad(E)=2.943 E(BOND)=319.887 E(ANGL)=227.867 | | E(DIHE)=672.604 E(IMPR)=89.942 E(VDW )=582.407 E(ELEC)=-15359.806 | | E(HARM)=302.724 E(CDIH)=0.793 E(NCS )=0.000 E(NOE )=9.132 | | 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= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13190.939 grad(E)=3.068 E(BOND)=316.146 E(ANGL)=226.331 | | E(DIHE)=670.921 E(IMPR)=84.581 E(VDW )=590.746 E(ELEC)=-15408.361 | | E(HARM)=318.195 E(CDIH)=1.246 E(NCS )=0.000 E(NOE )=9.256 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-13191.074 grad(E)=2.886 E(BOND)=314.870 E(ANGL)=225.913 | | E(DIHE)=671.015 E(IMPR)=84.855 E(VDW )=590.187 E(ELEC)=-15405.574 | | E(HARM)=317.215 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=9.242 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14490 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13508.289 grad(E)=2.885 E(BOND)=314.870 E(ANGL)=225.913 | | E(DIHE)=671.015 E(IMPR)=84.855 E(VDW )=590.187 E(ELEC)=-15405.574 | | E(HARM)=0.000 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=9.242 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13516.822 grad(E)=2.122 E(BOND)=310.428 E(ANGL)=225.221 | | E(DIHE)=670.917 E(IMPR)=84.933 E(VDW )=590.502 E(ELEC)=-15409.085 | | E(HARM)=0.006 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=9.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13525.339 grad(E)=2.005 E(BOND)=310.034 E(ANGL)=225.108 | | E(DIHE)=670.683 E(IMPR)=85.135 E(VDW )=591.293 E(ELEC)=-15417.547 | | E(HARM)=0.067 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=9.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13538.578 grad(E)=1.525 E(BOND)=306.198 E(ANGL)=219.779 | | E(DIHE)=670.454 E(IMPR)=85.316 E(VDW )=592.724 E(ELEC)=-15422.787 | | E(HARM)=0.142 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=8.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13546.270 grad(E)=2.335 E(BOND)=310.440 E(ANGL)=213.567 | | E(DIHE)=670.112 E(IMPR)=85.691 E(VDW )=595.034 E(ELEC)=-15430.875 | | E(HARM)=0.396 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=8.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13570.958 grad(E)=2.258 E(BOND)=310.434 E(ANGL)=201.083 | | E(DIHE)=669.902 E(IMPR)=86.133 E(VDW )=596.779 E(ELEC)=-15445.696 | | E(HARM)=1.195 E(CDIH)=0.800 E(NCS )=0.000 E(NOE )=8.412 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13571.767 grad(E)=2.697 E(BOND)=313.454 E(ANGL)=199.596 | | E(DIHE)=669.862 E(IMPR)=86.305 E(VDW )=597.219 E(ELEC)=-15448.904 | | E(HARM)=1.449 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=8.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13601.999 grad(E)=2.106 E(BOND)=325.731 E(ANGL)=201.073 | | E(DIHE)=669.351 E(IMPR)=87.401 E(VDW )=595.184 E(ELEC)=-15493.200 | | E(HARM)=3.387 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=8.037 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13603.037 grad(E)=2.500 E(BOND)=332.085 E(ANGL)=202.975 | | E(DIHE)=669.243 E(IMPR)=87.768 E(VDW )=594.842 E(ELEC)=-15503.059 | | E(HARM)=3.967 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=7.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13629.834 grad(E)=2.499 E(BOND)=336.626 E(ANGL)=207.270 | | E(DIHE)=668.119 E(IMPR)=89.005 E(VDW )=593.440 E(ELEC)=-15540.505 | | E(HARM)=7.377 E(CDIH)=1.132 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13629.834 grad(E)=2.507 E(BOND)=336.709 E(ANGL)=207.299 | | E(DIHE)=668.115 E(IMPR)=89.010 E(VDW )=593.438 E(ELEC)=-15540.630 | | E(HARM)=7.390 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=7.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13656.384 grad(E)=2.526 E(BOND)=322.517 E(ANGL)=206.876 | | E(DIHE)=667.408 E(IMPR)=90.104 E(VDW )=598.028 E(ELEC)=-15561.881 | | E(HARM)=12.234 E(CDIH)=0.868 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13656.386 grad(E)=2.507 E(BOND)=322.475 E(ANGL)=206.846 | | E(DIHE)=667.413 E(IMPR)=90.094 E(VDW )=597.990 E(ELEC)=-15561.725 | | E(HARM)=12.193 E(CDIH)=0.865 E(NCS )=0.000 E(NOE )=7.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13683.567 grad(E)=2.366 E(BOND)=311.096 E(ANGL)=214.862 | | E(DIHE)=666.002 E(IMPR)=90.580 E(VDW )=606.414 E(ELEC)=-15599.651 | | E(HARM)=18.758 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=7.227 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13683.585 grad(E)=2.427 E(BOND)=311.302 E(ANGL)=215.206 | | E(DIHE)=665.966 E(IMPR)=90.598 E(VDW )=606.648 E(ELEC)=-15600.641 | | E(HARM)=18.955 E(CDIH)=1.159 E(NCS )=0.000 E(NOE )=7.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13711.063 grad(E)=2.475 E(BOND)=306.936 E(ANGL)=216.066 | | E(DIHE)=664.558 E(IMPR)=89.982 E(VDW )=615.740 E(ELEC)=-15639.522 | | E(HARM)=27.191 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=7.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-13711.268 grad(E)=2.693 E(BOND)=308.244 E(ANGL)=216.610 | | E(DIHE)=664.428 E(IMPR)=89.944 E(VDW )=616.652 E(ELEC)=-15643.200 | | E(HARM)=28.072 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=7.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13742.062 grad(E)=2.352 E(BOND)=313.896 E(ANGL)=213.699 | | E(DIHE)=662.746 E(IMPR)=89.733 E(VDW )=626.047 E(ELEC)=-15695.855 | | E(HARM)=39.489 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=6.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13742.442 grad(E)=2.609 E(BOND)=317.028 E(ANGL)=213.992 | | E(DIHE)=662.542 E(IMPR)=89.752 E(VDW )=627.307 E(ELEC)=-15702.424 | | E(HARM)=41.089 E(CDIH)=1.373 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13768.483 grad(E)=2.680 E(BOND)=340.176 E(ANGL)=216.500 | | E(DIHE)=660.877 E(IMPR)=89.804 E(VDW )=636.964 E(ELEC)=-15776.904 | | E(HARM)=55.904 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=6.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13768.681 grad(E)=2.475 E(BOND)=336.673 E(ANGL)=215.891 | | E(DIHE)=661.007 E(IMPR)=89.772 E(VDW )=636.141 E(ELEC)=-15770.941 | | E(HARM)=54.611 E(CDIH)=1.184 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13793.871 grad(E)=2.325 E(BOND)=343.076 E(ANGL)=209.883 | | E(DIHE)=659.859 E(IMPR)=89.403 E(VDW )=645.420 E(ELEC)=-15817.620 | | E(HARM)=68.254 E(CDIH)=0.805 E(NCS )=0.000 E(NOE )=7.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13794.220 grad(E)=2.571 E(BOND)=346.160 E(ANGL)=209.563 | | E(DIHE)=659.711 E(IMPR)=89.385 E(VDW )=646.714 E(ELEC)=-15823.831 | | E(HARM)=70.215 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=7.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13819.184 grad(E)=2.744 E(BOND)=343.957 E(ANGL)=203.677 | | E(DIHE)=658.688 E(IMPR)=88.582 E(VDW )=660.488 E(ELEC)=-15870.547 | | E(HARM)=87.779 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=7.177 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13819.195 grad(E)=2.693 E(BOND)=343.612 E(ANGL)=203.710 | | E(DIHE)=658.709 E(IMPR)=88.594 E(VDW )=660.187 E(ELEC)=-15869.556 | | E(HARM)=87.380 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=7.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13845.701 grad(E)=2.411 E(BOND)=333.163 E(ANGL)=204.848 | | E(DIHE)=657.604 E(IMPR)=87.733 E(VDW )=673.967 E(ELEC)=-15918.254 | | E(HARM)=107.018 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=7.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13845.798 grad(E)=2.535 E(BOND)=333.597 E(ANGL)=205.260 | | E(DIHE)=657.536 E(IMPR)=87.697 E(VDW )=674.890 E(ELEC)=-15921.407 | | E(HARM)=108.377 E(CDIH)=0.880 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13866.732 grad(E)=2.569 E(BOND)=325.719 E(ANGL)=204.646 | | E(DIHE)=655.987 E(IMPR)=86.830 E(VDW )=682.466 E(ELEC)=-15959.642 | | E(HARM)=128.504 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=7.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13866.895 grad(E)=2.383 E(BOND)=324.969 E(ANGL)=204.384 | | E(DIHE)=656.109 E(IMPR)=86.882 E(VDW )=681.816 E(ELEC)=-15956.530 | | E(HARM)=126.784 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=7.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13886.796 grad(E)=2.080 E(BOND)=326.967 E(ANGL)=205.593 | | E(DIHE)=655.116 E(IMPR)=86.018 E(VDW )=686.359 E(ELEC)=-15999.628 | | E(HARM)=144.036 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=7.567 | | 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-13887.035 grad(E)=2.261 E(BOND)=328.864 E(ANGL)=206.085 | | E(DIHE)=654.999 E(IMPR)=85.934 E(VDW )=686.961 E(ELEC)=-16004.925 | | E(HARM)=146.260 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=7.585 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13905.578 grad(E)=2.600 E(BOND)=333.730 E(ANGL)=204.267 | | E(DIHE)=653.988 E(IMPR)=84.667 E(VDW )=691.123 E(ELEC)=-16044.145 | | E(HARM)=161.775 E(CDIH)=1.159 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13905.698 grad(E)=2.401 E(BOND)=332.163 E(ANGL)=204.201 | | E(DIHE)=654.062 E(IMPR)=84.752 E(VDW )=690.794 E(ELEC)=-16041.224 | | E(HARM)=160.574 E(CDIH)=1.143 E(NCS )=0.000 E(NOE )=7.837 | | 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= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-13930.435 grad(E)=1.893 E(BOND)=332.953 E(ANGL)=206.047 | | E(DIHE)=652.355 E(IMPR)=83.645 E(VDW )=695.939 E(ELEC)=-16088.896 | | E(HARM)=178.496 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=8.053 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-13933.315 grad(E)=2.566 E(BOND)=339.546 E(ANGL)=208.742 | | E(DIHE)=651.551 E(IMPR)=83.254 E(VDW )=698.646 E(ELEC)=-16111.860 | | E(HARM)=187.675 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=8.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13955.430 grad(E)=2.575 E(BOND)=340.262 E(ANGL)=213.761 | | E(DIHE)=649.128 E(IMPR)=82.715 E(VDW )=708.927 E(ELEC)=-16172.633 | | E(HARM)=213.028 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=8.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-13956.381 grad(E)=2.104 E(BOND)=336.654 E(ANGL)=212.166 | | E(DIHE)=649.529 E(IMPR)=82.741 E(VDW )=707.086 E(ELEC)=-16162.341 | | E(HARM)=208.534 E(CDIH)=0.909 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13973.185 grad(E)=1.964 E(BOND)=332.694 E(ANGL)=212.704 | | E(DIHE)=648.365 E(IMPR)=83.117 E(VDW )=711.353 E(ELEC)=-16192.275 | | E(HARM)=221.640 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=8.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-13973.306 grad(E)=2.134 E(BOND)=333.472 E(ANGL)=212.931 | | E(DIHE)=648.259 E(IMPR)=83.162 E(VDW )=711.775 E(ELEC)=-16195.052 | | E(HARM)=222.899 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=8.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13994.504 grad(E)=1.767 E(BOND)=334.205 E(ANGL)=214.235 | | E(DIHE)=646.791 E(IMPR)=84.347 E(VDW )=710.590 E(ELEC)=-16228.946 | | E(HARM)=234.873 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=8.173 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4830 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4830 atoms have been selected out of 4830 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53573 -12.32659 -1.96944 velocity [A/ps] : 0.00850 -0.01534 -0.00900 ang. mom. [amu A/ps] : 33615.33318 50383.43959 -81764.99771 kin. ener. [Kcal/mol] : 0.11217 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53573 -12.32659 -1.96944 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)=-12830.155 E(kin)=1399.222 temperature=97.187 | | Etotal =-14229.377 grad(E)=1.844 E(BOND)=334.205 E(ANGL)=214.235 | | E(DIHE)=646.791 E(IMPR)=84.347 E(VDW )=710.590 E(ELEC)=-16228.946 | | E(HARM)=0.000 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=8.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11469.275 E(kin)=1275.925 temperature=88.623 | | Etotal =-12745.200 grad(E)=16.266 E(BOND)=725.787 E(ANGL)=554.673 | | E(DIHE)=640.648 E(IMPR)=108.207 E(VDW )=642.348 E(ELEC)=-15909.547 | | E(HARM)=480.646 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=9.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11980.612 E(kin)=1220.687 temperature=84.786 | | Etotal =-13201.299 grad(E)=13.440 E(BOND)=602.962 E(ANGL)=443.389 | | E(DIHE)=643.829 E(IMPR)=98.923 E(VDW )=711.006 E(ELEC)=-16083.417 | | E(HARM)=368.403 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=11.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=428.965 E(kin)=143.598 temperature=9.974 | | Etotal =348.280 grad(E)=2.343 E(BOND)=77.181 E(ANGL)=73.177 | | E(DIHE)=1.754 E(IMPR)=6.157 E(VDW )=40.176 E(ELEC)=104.010 | | E(HARM)=167.500 E(CDIH)=0.490 E(NCS )=0.000 E(NOE )=2.622 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11640.824 E(kin)=1450.155 temperature=100.725 | | Etotal =-13090.979 grad(E)=15.676 E(BOND)=623.691 E(ANGL)=520.267 | | E(DIHE)=641.266 E(IMPR)=112.025 E(VDW )=763.307 E(ELEC)=-16198.182 | | E(HARM)=429.425 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=14.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11522.741 E(kin)=1474.431 temperature=102.411 | | Etotal =-12997.172 grad(E)=14.736 E(BOND)=645.978 E(ANGL)=498.456 | | E(DIHE)=640.955 E(IMPR)=110.715 E(VDW )=722.284 E(ELEC)=-16117.760 | | E(HARM)=487.672 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=11.756 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.524 E(kin)=95.415 temperature=6.627 | | Etotal =113.827 grad(E)=1.487 E(BOND)=67.989 E(ANGL)=52.147 | | E(DIHE)=1.788 E(IMPR)=1.647 E(VDW )=41.505 E(ELEC)=88.842 | | E(HARM)=31.923 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=1.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11751.676 E(kin)=1347.559 temperature=93.599 | | Etotal =-13099.235 grad(E)=14.088 E(BOND)=624.470 E(ANGL)=470.923 | | E(DIHE)=642.392 E(IMPR)=104.819 E(VDW )=716.645 E(ELEC)=-16100.588 | | E(HARM)=428.037 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=11.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=382.193 E(kin)=175.951 temperature=12.221 | | Etotal =278.469 grad(E)=2.066 E(BOND)=75.844 E(ANGL)=69.248 | | E(DIHE)=2.280 E(IMPR)=7.421 E(VDW )=41.233 E(ELEC)=98.236 | | E(HARM)=134.514 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=2.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11644.568 E(kin)=1484.128 temperature=103.085 | | Etotal =-13128.696 grad(E)=13.744 E(BOND)=654.915 E(ANGL)=471.010 | | E(DIHE)=645.704 E(IMPR)=114.538 E(VDW )=680.642 E(ELEC)=-16139.784 | | E(HARM)=432.550 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=9.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11651.524 E(kin)=1441.135 temperature=100.098 | | Etotal =-13092.659 grad(E)=14.355 E(BOND)=635.844 E(ANGL)=487.177 | | E(DIHE)=642.636 E(IMPR)=108.739 E(VDW )=721.870 E(ELEC)=-16141.105 | | E(HARM)=436.227 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=12.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.606 E(kin)=78.240 temperature=5.434 | | Etotal =75.353 grad(E)=1.213 E(BOND)=60.521 E(ANGL)=35.039 | | E(DIHE)=2.687 E(IMPR)=3.302 E(VDW )=23.038 E(ELEC)=32.967 | | E(HARM)=5.777 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=1.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11718.292 E(kin)=1378.751 temperature=95.765 | | Etotal =-13097.043 grad(E)=14.177 E(BOND)=628.261 E(ANGL)=476.341 | | E(DIHE)=642.473 E(IMPR)=106.126 E(VDW )=718.387 E(ELEC)=-16114.094 | | E(HARM)=430.767 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=11.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=315.694 E(kin)=156.925 temperature=10.900 | | Etotal =231.514 grad(E)=1.831 E(BOND)=71.306 E(ANGL)=60.537 | | E(DIHE)=2.426 E(IMPR)=6.616 E(VDW )=36.283 E(ELEC)=84.621 | | E(HARM)=109.949 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=1.933 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11678.031 E(kin)=1391.434 temperature=96.646 | | Etotal =-13069.464 grad(E)=14.866 E(BOND)=652.296 E(ANGL)=485.062 | | E(DIHE)=646.400 E(IMPR)=106.135 E(VDW )=735.763 E(ELEC)=-16143.268 | | E(HARM)=434.064 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=11.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11659.558 E(kin)=1444.734 temperature=100.348 | | Etotal =-13104.292 grad(E)=14.349 E(BOND)=620.882 E(ANGL)=483.725 | | E(DIHE)=648.346 E(IMPR)=111.459 E(VDW )=709.699 E(ELEC)=-16124.268 | | E(HARM)=432.011 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=11.072 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.568 E(kin)=56.898 temperature=3.952 | | Etotal =54.080 grad(E)=0.728 E(BOND)=46.589 E(ANGL)=23.170 | | E(DIHE)=1.107 E(IMPR)=4.482 E(VDW )=21.216 E(ELEC)=27.093 | | E(HARM)=1.944 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=0.718 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11703.609 E(kin)=1395.247 temperature=96.911 | | Etotal =-13098.856 grad(E)=14.220 E(BOND)=626.417 E(ANGL)=478.187 | | E(DIHE)=643.941 E(IMPR)=107.459 E(VDW )=716.215 E(ELEC)=-16116.637 | | E(HARM)=431.078 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=11.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=274.631 E(kin)=141.756 temperature=9.846 | | Etotal =202.337 grad(E)=1.629 E(BOND)=66.078 E(ANGL)=53.787 | | E(DIHE)=3.345 E(IMPR)=6.571 E(VDW )=33.377 E(ELEC)=74.655 | | E(HARM)=95.225 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=1.756 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53349 -12.32812 -1.97268 velocity [A/ps] : -0.03264 0.00118 0.00864 ang. mom. [amu A/ps] : 15498.17366 -57352.21266 64775.81353 kin. ener. [Kcal/mol] : 0.32948 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: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53349 -12.32812 -1.97268 velocity [A/ps] : 0.03681 0.00276 0.02180 ang. mom. [amu A/ps] : -62945.87240 87346.27635 10402.89731 kin. ener. [Kcal/mol] : 0.53039 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53349 -12.32812 -1.97268 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)=-10634.667 E(kin)=2868.861 temperature=199.265 | | Etotal =-13503.528 grad(E)=14.550 E(BOND)=652.296 E(ANGL)=485.062 | | E(DIHE)=646.400 E(IMPR)=106.135 E(VDW )=735.763 E(ELEC)=-16143.268 | | E(HARM)=0.000 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=11.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8722.255 E(kin)=2710.930 temperature=188.296 | | Etotal =-11433.185 grad(E)=23.498 E(BOND)=1295.388 E(ANGL)=859.347 | | E(DIHE)=638.186 E(IMPR)=129.182 E(VDW )=674.558 E(ELEC)=-15908.920 | | E(HARM)=860.365 E(CDIH)=6.366 E(NCS )=0.000 E(NOE )=12.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9475.955 E(kin)=2566.908 temperature=178.292 | | Etotal =-12042.863 grad(E)=21.229 E(BOND)=1032.199 E(ANGL)=764.108 | | E(DIHE)=642.836 E(IMPR)=116.330 E(VDW )=728.171 E(ELEC)=-16016.364 | | E(HARM)=671.253 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=14.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=615.019 E(kin)=175.293 temperature=12.175 | | Etotal =512.961 grad(E)=1.805 E(BOND)=105.594 E(ANGL)=86.616 | | E(DIHE)=2.526 E(IMPR)=9.149 E(VDW )=42.293 E(ELEC)=120.508 | | E(HARM)=291.549 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=1.825 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8761.817 E(kin)=2881.814 temperature=200.165 | | Etotal =-11643.631 grad(E)=23.638 E(BOND)=1137.235 E(ANGL)=890.783 | | E(DIHE)=638.387 E(IMPR)=126.228 E(VDW )=783.688 E(ELEC)=-16010.603 | | E(HARM)=769.442 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=16.487 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8707.412 E(kin)=2891.724 temperature=200.853 | | Etotal =-11599.136 grad(E)=22.823 E(BOND)=1137.379 E(ANGL)=851.876 | | E(DIHE)=640.342 E(IMPR)=130.510 E(VDW )=738.461 E(ELEC)=-15919.072 | | E(HARM)=801.563 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=15.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.253 E(kin)=96.769 temperature=6.721 | | Etotal =98.108 grad(E)=0.953 E(BOND)=79.176 E(ANGL)=47.016 | | E(DIHE)=1.918 E(IMPR)=1.944 E(VDW )=25.930 E(ELEC)=60.807 | | E(HARM)=18.186 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=1.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9091.684 E(kin)=2729.316 temperature=189.573 | | Etotal =-11821.000 grad(E)=22.026 E(BOND)=1084.789 E(ANGL)=807.992 | | E(DIHE)=641.589 E(IMPR)=123.420 E(VDW )=733.316 E(ELEC)=-15967.718 | | E(HARM)=736.408 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=15.014 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=580.588 E(kin)=215.458 temperature=14.965 | | Etotal =430.814 grad(E)=1.649 E(BOND)=107.122 E(ANGL)=82.354 | | E(DIHE)=2.566 E(IMPR)=9.696 E(VDW )=35.454 E(ELEC)=107.128 | | E(HARM)=216.589 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=1.859 | | 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 473999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8808.509 E(kin)=2856.451 temperature=198.403 | | Etotal =-11664.960 grad(E)=22.518 E(BOND)=1079.881 E(ANGL)=826.247 | | E(DIHE)=639.180 E(IMPR)=120.615 E(VDW )=734.723 E(ELEC)=-15849.729 | | E(HARM)=765.941 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=15.462 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8820.459 E(kin)=2885.511 temperature=200.422 | | Etotal =-11705.969 grad(E)=22.552 E(BOND)=1110.599 E(ANGL)=822.370 | | E(DIHE)=639.697 E(IMPR)=116.284 E(VDW )=748.203 E(ELEC)=-15906.783 | | E(HARM)=744.874 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=14.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.841 E(kin)=78.559 temperature=5.457 | | Etotal =76.471 grad(E)=0.746 E(BOND)=64.332 E(ANGL)=35.015 | | E(DIHE)=2.522 E(IMPR)=2.799 E(VDW )=30.416 E(ELEC)=46.760 | | E(HARM)=19.441 E(CDIH)=0.996 E(NCS )=0.000 E(NOE )=1.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9001.275 E(kin)=2781.381 temperature=193.189 | | Etotal =-11782.656 grad(E)=22.201 E(BOND)=1093.392 E(ANGL)=812.785 | | E(DIHE)=640.958 E(IMPR)=121.041 E(VDW )=738.278 E(ELEC)=-15947.406 | | E(HARM)=739.230 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=14.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=491.232 E(kin)=196.028 temperature=13.616 | | Etotal =358.641 grad(E)=1.435 E(BOND)=95.800 E(ANGL)=70.541 | | E(DIHE)=2.703 E(IMPR)=8.752 E(VDW )=34.578 E(ELEC)=95.942 | | E(HARM)=177.245 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=1.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8826.612 E(kin)=2929.562 temperature=203.481 | | Etotal =-11756.175 grad(E)=21.795 E(BOND)=1063.220 E(ANGL)=785.134 | | E(DIHE)=646.040 E(IMPR)=120.926 E(VDW )=763.754 E(ELEC)=-15871.115 | | E(HARM)=714.237 E(CDIH)=5.817 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8803.341 E(kin)=2884.342 temperature=200.341 | | Etotal =-11687.683 grad(E)=22.578 E(BOND)=1110.312 E(ANGL)=820.300 | | E(DIHE)=643.419 E(IMPR)=125.401 E(VDW )=744.999 E(ELEC)=-15909.048 | | E(HARM)=755.580 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=17.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.497 E(kin)=53.677 temperature=3.728 | | Etotal =52.716 grad(E)=0.516 E(BOND)=62.206 E(ANGL)=27.500 | | E(DIHE)=2.658 E(IMPR)=3.892 E(VDW )=11.144 E(ELEC)=44.133 | | E(HARM)=18.611 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=1.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8951.792 E(kin)=2807.121 temperature=194.977 | | Etotal =-11758.913 grad(E)=22.295 E(BOND)=1097.622 E(ANGL)=814.663 | | E(DIHE)=641.574 E(IMPR)=122.131 E(VDW )=739.959 E(ELEC)=-15937.817 | | E(HARM)=743.318 E(CDIH)=4.142 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=433.994 E(kin)=177.562 temperature=12.333 | | Etotal =314.410 grad(E)=1.280 E(BOND)=88.906 E(ANGL)=62.703 | | E(DIHE)=2.895 E(IMPR)=8.050 E(VDW )=30.598 E(ELEC)=87.558 | | E(HARM)=153.943 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=2.161 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53349 -12.32600 -1.97594 velocity [A/ps] : -0.01002 0.00557 -0.04115 ang. mom. [amu A/ps] : 169398.08836 -451.06891-205765.92801 kin. ener. [Kcal/mol] : 0.52653 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: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53349 -12.32600 -1.97594 velocity [A/ps] : -0.02246 0.01701 -0.01575 ang. mom. [amu A/ps] : 43188.87752-160892.47375 154607.13480 kin. ener. [Kcal/mol] : 0.30064 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53349 -12.32600 -1.97594 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)=-8073.240 E(kin)=4397.171 temperature=305.419 | | Etotal =-12470.411 grad(E)=21.389 E(BOND)=1063.220 E(ANGL)=785.134 | | E(DIHE)=646.040 E(IMPR)=120.926 E(VDW )=763.754 E(ELEC)=-15871.115 | | E(HARM)=0.000 E(CDIH)=5.817 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 | ------------------------------------------------------------------------------- NBONDS: found 473950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5800.887 E(kin)=4133.534 temperature=287.107 | | Etotal =-9934.421 grad(E)=29.364 E(BOND)=1730.741 E(ANGL)=1195.040 | | E(DIHE)=642.693 E(IMPR)=142.618 E(VDW )=630.212 E(ELEC)=-15524.978 | | E(HARM)=1222.049 E(CDIH)=7.125 E(NCS )=0.000 E(NOE )=20.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6745.586 E(kin)=3945.878 temperature=274.073 | | Etotal =-10691.464 grad(E)=27.176 E(BOND)=1486.579 E(ANGL)=1073.710 | | E(DIHE)=644.022 E(IMPR)=130.976 E(VDW )=726.845 E(ELEC)=-15718.920 | | E(HARM)=938.279 E(CDIH)=5.727 E(NCS )=0.000 E(NOE )=21.318 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=750.736 E(kin)=198.335 temperature=13.776 | | Etotal =654.712 grad(E)=1.716 E(BOND)=120.324 E(ANGL)=102.236 | | E(DIHE)=1.431 E(IMPR)=8.005 E(VDW )=66.135 E(ELEC)=139.267 | | E(HARM)=407.078 E(CDIH)=1.815 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 | ------------------------------------------------------------------------------- NBONDS: found 474131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5834.207 E(kin)=4236.158 temperature=294.235 | | Etotal =-10070.365 grad(E)=29.980 E(BOND)=1644.791 E(ANGL)=1266.606 | | E(DIHE)=646.362 E(IMPR)=139.465 E(VDW )=823.535 E(ELEC)=-15703.495 | | E(HARM)=1084.640 E(CDIH)=6.245 E(NCS )=0.000 E(NOE )=21.486 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5785.310 E(kin)=4329.129 temperature=300.692 | | Etotal =-10114.438 grad(E)=28.776 E(BOND)=1624.362 E(ANGL)=1172.793 | | E(DIHE)=643.314 E(IMPR)=137.728 E(VDW )=745.465 E(ELEC)=-15569.540 | | E(HARM)=1105.970 E(CDIH)=6.473 E(NCS )=0.000 E(NOE )=18.996 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.437 E(kin)=100.656 temperature=6.991 | | Etotal =103.703 grad(E)=1.033 E(BOND)=68.994 E(ANGL)=63.236 | | E(DIHE)=1.203 E(IMPR)=4.642 E(VDW )=57.799 E(ELEC)=71.464 | | E(HARM)=32.157 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=5.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6265.448 E(kin)=4137.503 temperature=287.383 | | Etotal =-10402.951 grad(E)=27.976 E(BOND)=1555.470 E(ANGL)=1123.251 | | E(DIHE)=643.668 E(IMPR)=134.352 E(VDW )=736.155 E(ELEC)=-15644.230 | | E(HARM)=1022.124 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=20.157 | | 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 100 steps ----------------------- | E(kin)+E(total)=716.002 E(kin)=247.900 temperature=17.219 | | Etotal =550.401 grad(E)=1.626 E(BOND)=119.854 E(ANGL)=98.386 | | E(DIHE)=1.368 E(IMPR)=7.363 E(VDW )=62.801 E(ELEC)=133.528 | | E(HARM)=300.672 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=4.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5807.280 E(kin)=4351.396 temperature=302.239 | | Etotal =-10158.675 grad(E)=28.471 E(BOND)=1581.985 E(ANGL)=1163.449 | | E(DIHE)=653.271 E(IMPR)=131.550 E(VDW )=729.963 E(ELEC)=-15559.731 | | E(HARM)=1113.778 E(CDIH)=8.819 E(NCS )=0.000 E(NOE )=18.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5829.574 E(kin)=4315.796 temperature=299.766 | | Etotal =-10145.370 grad(E)=28.619 E(BOND)=1602.712 E(ANGL)=1176.840 | | E(DIHE)=647.642 E(IMPR)=131.024 E(VDW )=761.238 E(ELEC)=-15580.870 | | E(HARM)=1088.460 E(CDIH)=6.095 E(NCS )=0.000 E(NOE )=21.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.987 E(kin)=83.633 temperature=5.809 | | Etotal =84.292 grad(E)=0.878 E(BOND)=51.093 E(ANGL)=48.833 | | E(DIHE)=2.130 E(IMPR)=4.601 E(VDW )=32.541 E(ELEC)=38.065 | | E(HARM)=20.224 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=2.172 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6120.157 E(kin)=4196.934 temperature=291.510 | | Etotal =-10317.091 grad(E)=28.190 E(BOND)=1571.218 E(ANGL)=1141.114 | | E(DIHE)=644.992 E(IMPR)=133.242 E(VDW )=744.516 E(ELEC)=-15623.110 | | E(HARM)=1044.236 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=20.601 | | 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 150 steps ----------------------- | E(kin)+E(total)=619.739 E(kin)=224.422 temperature=15.588 | | Etotal =468.052 grad(E)=1.454 E(BOND)=104.608 E(ANGL)=88.805 | | E(DIHE)=2.504 E(IMPR)=6.757 E(VDW )=55.876 E(ELEC)=115.159 | | E(HARM)=247.756 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=4.213 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5895.083 E(kin)=4434.839 temperature=308.035 | | Etotal =-10329.922 grad(E)=27.355 E(BOND)=1518.816 E(ANGL)=1097.367 | | E(DIHE)=658.285 E(IMPR)=134.216 E(VDW )=771.611 E(ELEC)=-15576.363 | | E(HARM)=1049.519 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=12.122 | | 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)=-5826.001 E(kin)=4335.815 temperature=301.157 | | Etotal =-10161.815 grad(E)=28.585 E(BOND)=1603.841 E(ANGL)=1162.134 | | E(DIHE)=656.958 E(IMPR)=132.918 E(VDW )=749.769 E(ELEC)=-15595.625 | | E(HARM)=1102.090 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=20.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.605 E(kin)=64.440 temperature=4.476 | | Etotal =74.944 grad(E)=0.704 E(BOND)=57.482 E(ANGL)=43.164 | | E(DIHE)=1.199 E(IMPR)=1.194 E(VDW )=8.128 E(ELEC)=32.594 | | E(HARM)=34.603 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=5.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6046.618 E(kin)=4231.654 temperature=293.922 | | Etotal =-10278.272 grad(E)=28.289 E(BOND)=1579.374 E(ANGL)=1146.369 | | E(DIHE)=647.984 E(IMPR)=133.161 E(VDW )=745.829 E(ELEC)=-15616.239 | | E(HARM)=1058.700 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=20.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=551.766 E(kin)=205.982 temperature=14.307 | | Etotal =412.589 grad(E)=1.318 E(BOND)=96.087 E(ANGL)=80.395 | | E(DIHE)=5.649 E(IMPR)=5.884 E(VDW )=48.613 E(ELEC)=101.752 | | E(HARM)=216.712 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=4.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53571 -12.32222 -1.96940 velocity [A/ps] : 0.00274 -0.03250 0.03123 ang. mom. [amu A/ps] : 195370.82402 -29050.11726 338331.87382 kin. ener. [Kcal/mol] : 0.58857 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: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53571 -12.32222 -1.96940 velocity [A/ps] : 0.01747 0.01652 0.03631 ang. mom. [amu A/ps] :-196272.15883-436836.54618-157569.44265 kin. ener. [Kcal/mol] : 0.54730 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53571 -12.32222 -1.96940 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)=-5652.274 E(kin)=5727.168 temperature=397.797 | | Etotal =-11379.441 grad(E)=26.853 E(BOND)=1518.816 E(ANGL)=1097.367 | | E(DIHE)=658.285 E(IMPR)=134.216 E(VDW )=771.611 E(ELEC)=-15576.363 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=12.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2793.961 E(kin)=5640.675 temperature=391.790 | | Etotal =-8434.636 grad(E)=34.294 E(BOND)=2180.745 E(ANGL)=1499.691 | | E(DIHE)=640.228 E(IMPR)=153.232 E(VDW )=618.495 E(ELEC)=-15117.998 | | E(HARM)=1560.249 E(CDIH)=8.860 E(NCS )=0.000 E(NOE )=21.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3984.593 E(kin)=5291.671 temperature=367.549 | | Etotal =-9276.263 grad(E)=32.271 E(BOND)=1961.296 E(ANGL)=1386.608 | | E(DIHE)=654.208 E(IMPR)=145.268 E(VDW )=763.762 E(ELEC)=-15425.951 | | E(HARM)=1212.499 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=19.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=949.931 E(kin)=230.043 temperature=15.978 | | Etotal =826.310 grad(E)=1.614 E(BOND)=143.888 E(ANGL)=117.485 | | E(DIHE)=5.664 E(IMPR)=6.534 E(VDW )=86.812 E(ELEC)=167.358 | | E(HARM)=537.397 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=3.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2822.910 E(kin)=5656.418 temperature=392.883 | | Etotal =-8479.328 grad(E)=35.064 E(BOND)=2186.328 E(ANGL)=1615.204 | | E(DIHE)=645.261 E(IMPR)=156.714 E(VDW )=783.521 E(ELEC)=-15327.463 | | E(HARM)=1428.531 E(CDIH)=10.995 E(NCS )=0.000 E(NOE )=21.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2790.154 E(kin)=5765.272 temperature=400.444 | | Etotal =-8555.426 grad(E)=34.075 E(BOND)=2136.264 E(ANGL)=1507.462 | | E(DIHE)=649.104 E(IMPR)=149.741 E(VDW )=691.757 E(ELEC)=-15140.520 | | E(HARM)=1424.230 E(CDIH)=7.489 E(NCS )=0.000 E(NOE )=19.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.457 E(kin)=77.842 temperature=5.407 | | Etotal =82.839 grad(E)=0.686 E(BOND)=55.257 E(ANGL)=60.440 | | E(DIHE)=7.447 E(IMPR)=4.371 E(VDW )=48.085 E(ELEC)=82.634 | | E(HARM)=38.507 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=1.880 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3387.373 E(kin)=5528.471 temperature=383.996 | | Etotal =-8915.845 grad(E)=33.173 E(BOND)=2048.780 E(ANGL)=1447.035 | | E(DIHE)=651.656 E(IMPR)=147.505 E(VDW )=727.760 E(ELEC)=-15283.235 | | E(HARM)=1318.364 E(CDIH)=6.868 E(NCS )=0.000 E(NOE )=19.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=899.066 E(kin)=292.513 temperature=20.317 | | Etotal =689.004 grad(E)=1.534 E(BOND)=139.757 E(ANGL)=111.262 | | E(DIHE)=7.091 E(IMPR)=5.991 E(VDW )=78.869 E(ELEC)=194.387 | | E(HARM)=395.407 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=2.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2956.581 E(kin)=5790.899 temperature=402.224 | | Etotal =-8747.480 grad(E)=33.830 E(BOND)=2101.727 E(ANGL)=1489.911 | | E(DIHE)=650.737 E(IMPR)=164.969 E(VDW )=715.164 E(ELEC)=-15282.586 | | E(HARM)=1371.748 E(CDIH)=13.701 E(NCS )=0.000 E(NOE )=27.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2917.489 E(kin)=5782.921 temperature=401.670 | | Etotal =-8700.410 grad(E)=33.852 E(BOND)=2112.941 E(ANGL)=1512.012 | | E(DIHE)=644.805 E(IMPR)=151.827 E(VDW )=765.457 E(ELEC)=-15280.845 | | E(HARM)=1362.092 E(CDIH)=8.848 E(NCS )=0.000 E(NOE )=22.453 | | 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)=51.709 E(kin)=69.494 temperature=4.827 | | Etotal =75.189 grad(E)=0.583 E(BOND)=40.069 E(ANGL)=52.560 | | E(DIHE)=2.252 E(IMPR)=5.919 E(VDW )=35.052 E(ELEC)=39.198 | | E(HARM)=31.834 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=3.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3230.745 E(kin)=5613.288 temperature=389.888 | | Etotal =-8844.033 grad(E)=33.399 E(BOND)=2070.167 E(ANGL)=1468.694 | | E(DIHE)=649.372 E(IMPR)=148.945 E(VDW )=740.325 E(ELEC)=-15282.438 | | E(HARM)=1332.940 E(CDIH)=7.528 E(NCS )=0.000 E(NOE )=20.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=767.356 E(kin)=270.260 temperature=18.772 | | Etotal =573.309 grad(E)=1.335 E(BOND)=120.297 E(ANGL)=100.558 | | E(DIHE)=6.756 E(IMPR)=6.305 E(VDW )=69.802 E(ELEC)=160.325 | | E(HARM)=324.028 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=3.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3001.897 E(kin)=5942.421 temperature=412.748 | | Etotal =-8944.318 grad(E)=32.456 E(BOND)=1992.258 E(ANGL)=1428.869 | | E(DIHE)=664.474 E(IMPR)=153.295 E(VDW )=792.129 E(ELEC)=-15345.084 | | E(HARM)=1347.696 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=19.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2969.188 E(kin)=5769.391 temperature=400.730 | | Etotal =-8738.578 grad(E)=33.697 E(BOND)=2099.700 E(ANGL)=1514.545 | | E(DIHE)=656.218 E(IMPR)=157.992 E(VDW )=709.556 E(ELEC)=-15309.596 | | E(HARM)=1401.463 E(CDIH)=8.044 E(NCS )=0.000 E(NOE )=23.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.529 E(kin)=58.617 temperature=4.071 | | Etotal =62.857 grad(E)=0.538 E(BOND)=40.248 E(ANGL)=43.906 | | E(DIHE)=3.310 E(IMPR)=3.344 E(VDW )=30.347 E(ELEC)=33.663 | | E(HARM)=20.818 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=2.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3165.356 E(kin)=5652.314 temperature=392.598 | | Etotal =-8817.669 grad(E)=33.474 E(BOND)=2077.550 E(ANGL)=1480.157 | | E(DIHE)=651.084 E(IMPR)=151.207 E(VDW )=732.633 E(ELEC)=-15289.228 | | E(HARM)=1350.071 E(CDIH)=7.657 E(NCS )=0.000 E(NOE )=21.199 | | 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 200 steps ----------------------- | E(kin)+E(total)=674.166 E(kin)=245.374 temperature=17.043 | | Etotal =499.585 grad(E)=1.194 E(BOND)=106.874 E(ANGL)=91.979 | | E(DIHE)=6.765 E(IMPR)=6.925 E(VDW )=63.733 E(ELEC)=140.356 | | E(HARM)=282.372 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=3.495 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53820 -12.32635 -1.96870 velocity [A/ps] : 0.04454 -0.01412 -0.01325 ang. mom. [amu A/ps] : -55147.83697 -15869.52439 18270.22852 kin. ener. [Kcal/mol] : 0.68063 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: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53820 -12.32635 -1.96870 velocity [A/ps] : -0.02901 -0.00682 0.01932 ang. mom. [amu A/ps] : 135008.71021 136648.17030 138862.45748 kin. ener. [Kcal/mol] : 0.36413 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53820 -12.32635 -1.96870 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)=-3176.812 E(kin)=7115.202 temperature=494.207 | | Etotal =-10292.014 grad(E)=31.946 E(BOND)=1992.258 E(ANGL)=1428.869 | | E(DIHE)=664.474 E(IMPR)=153.295 E(VDW )=792.129 E(ELEC)=-15345.084 | | E(HARM)=0.000 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=19.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=155.669 E(kin)=7061.652 temperature=490.488 | | Etotal =-6905.983 grad(E)=38.485 E(BOND)=2673.833 E(ANGL)=1890.106 | | E(DIHE)=656.749 E(IMPR)=184.987 E(VDW )=617.227 E(ELEC)=-14851.466 | | E(HARM)=1881.881 E(CDIH)=11.950 E(NCS )=0.000 E(NOE )=28.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1311.924 E(kin)=6651.809 temperature=462.021 | | Etotal =-7963.733 grad(E)=36.309 E(BOND)=2422.008 E(ANGL)=1724.853 | | E(DIHE)=655.718 E(IMPR)=160.940 E(VDW )=737.177 E(ELEC)=-15139.284 | | E(HARM)=1439.688 E(CDIH)=9.768 E(NCS )=0.000 E(NOE )=25.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1104.229 E(kin)=235.237 temperature=16.339 | | Etotal =997.064 grad(E)=1.605 E(BOND)=167.697 E(ANGL)=125.608 | | E(DIHE)=4.867 E(IMPR)=9.762 E(VDW )=86.032 E(ELEC)=182.015 | | E(HARM)=645.540 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=4.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=119.981 E(kin)=7117.170 temperature=494.344 | | Etotal =-6997.189 grad(E)=39.082 E(BOND)=2698.780 E(ANGL)=1929.192 | | E(DIHE)=652.125 E(IMPR)=168.507 E(VDW )=789.281 E(ELEC)=-15005.810 | | E(HARM)=1737.294 E(CDIH)=12.740 E(NCS )=0.000 E(NOE )=20.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=132.716 E(kin)=7208.228 temperature=500.669 | | Etotal =-7075.512 grad(E)=38.249 E(BOND)=2639.324 E(ANGL)=1873.123 | | E(DIHE)=650.689 E(IMPR)=164.576 E(VDW )=670.849 E(ELEC)=-14799.922 | | E(HARM)=1689.701 E(CDIH)=10.815 E(NCS )=0.000 E(NOE )=25.332 | | 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)=38.072 E(kin)=57.975 temperature=4.027 | | Etotal =64.702 grad(E)=0.393 E(BOND)=58.254 E(ANGL)=48.328 | | E(DIHE)=3.523 E(IMPR)=9.619 E(VDW )=65.439 E(ELEC)=92.269 | | E(HARM)=55.147 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=4.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-589.604 E(kin)=6930.019 temperature=481.345 | | Etotal =-7519.622 grad(E)=37.279 E(BOND)=2530.666 E(ANGL)=1798.988 | | E(DIHE)=653.204 E(IMPR)=162.758 E(VDW )=704.013 E(ELEC)=-14969.603 | | E(HARM)=1564.694 E(CDIH)=10.291 E(NCS )=0.000 E(NOE )=25.366 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1064.017 E(kin)=326.725 temperature=22.694 | | Etotal =834.503 grad(E)=1.519 E(BOND)=166.026 E(ANGL)=120.634 | | E(DIHE)=4.937 E(IMPR)=9.860 E(VDW )=83.317 E(ELEC)=222.740 | | E(HARM)=474.877 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=4.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=122.351 E(kin)=7190.445 temperature=499.434 | | Etotal =-7068.094 grad(E)=38.380 E(BOND)=2575.038 E(ANGL)=1865.181 | | E(DIHE)=645.490 E(IMPR)=163.452 E(VDW )=684.591 E(ELEC)=-14719.596 | | E(HARM)=1681.003 E(CDIH)=15.116 E(NCS )=0.000 E(NOE )=21.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=99.877 E(kin)=7197.951 temperature=499.955 | | Etotal =-7098.075 grad(E)=38.197 E(BOND)=2633.848 E(ANGL)=1845.479 | | E(DIHE)=647.949 E(IMPR)=158.712 E(VDW )=752.726 E(ELEC)=-14891.284 | | E(HARM)=1719.742 E(CDIH)=10.073 E(NCS )=0.000 E(NOE )=24.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.762 E(kin)=64.341 temperature=4.469 | | Etotal =65.432 grad(E)=0.516 E(BOND)=53.060 E(ANGL)=49.022 | | E(DIHE)=2.765 E(IMPR)=6.796 E(VDW )=46.176 E(ELEC)=95.045 | | E(HARM)=27.126 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=4.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-359.777 E(kin)=7019.330 temperature=487.548 | | Etotal =-7379.107 grad(E)=37.585 E(BOND)=2565.060 E(ANGL)=1814.485 | | E(DIHE)=651.452 E(IMPR)=161.409 E(VDW )=720.251 E(ELEC)=-14943.496 | | E(HARM)=1616.377 E(CDIH)=10.219 E(NCS )=0.000 E(NOE )=25.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=927.619 E(kin)=297.488 temperature=20.663 | | Etotal =710.761 grad(E)=1.347 E(BOND)=147.244 E(ANGL)=104.800 | | E(DIHE)=4.993 E(IMPR)=9.157 E(VDW )=76.589 E(ELEC)=193.519 | | E(HARM)=394.875 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=4.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15.608 E(kin)=7319.897 temperature=508.425 | | Etotal =-7335.505 grad(E)=37.194 E(BOND)=2559.416 E(ANGL)=1830.577 | | E(DIHE)=658.388 E(IMPR)=158.118 E(VDW )=736.010 E(ELEC)=-14918.916 | | E(HARM)=1605.510 E(CDIH)=7.932 E(NCS )=0.000 E(NOE )=27.462 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=77.857 E(kin)=7223.368 temperature=501.720 | | Etotal =-7145.511 grad(E)=38.125 E(BOND)=2618.332 E(ANGL)=1867.487 | | E(DIHE)=657.728 E(IMPR)=164.118 E(VDW )=675.874 E(ELEC)=-14832.677 | | E(HARM)=1670.012 E(CDIH)=10.185 E(NCS )=0.000 E(NOE )=23.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.603 E(kin)=55.673 temperature=3.867 | | Etotal =81.619 grad(E)=0.387 E(BOND)=57.407 E(ANGL)=44.029 | | E(DIHE)=5.471 E(IMPR)=2.876 E(VDW )=20.254 E(ELEC)=66.488 | | E(HARM)=17.033 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=5.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-250.369 E(kin)=7070.339 temperature=491.091 | | Etotal =-7320.708 grad(E)=37.720 E(BOND)=2578.378 E(ANGL)=1827.736 | | E(DIHE)=653.021 E(IMPR)=162.087 E(VDW )=709.156 E(ELEC)=-14915.792 | | E(HARM)=1629.786 E(CDIH)=10.210 E(NCS )=0.000 E(NOE )=24.710 | | E(COUP)=0.000 E(CARB)=0.000 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)=825.793 E(kin)=273.779 temperature=19.016 | | Etotal =625.126 grad(E)=1.205 E(BOND)=132.727 E(ANGL)=96.170 | | E(DIHE)=5.794 E(IMPR)=8.144 E(VDW )=69.794 E(ELEC)=177.469 | | E(HARM)=342.865 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=4.949 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 velocity [A/ps] : 0.00121 0.04791 0.05355 ang. mom. [amu A/ps] : -46417.50869-171732.14352 -59510.40729 kin. ener. [Kcal/mol] : 1.49060 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: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4830 SELRPN: 0 atoms have been selected out of 4830 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 velocity [A/ps] : -0.06943 -0.01705 0.01209 ang. mom. [amu A/ps] : 176211.58492-483785.14988 148352.90132 kin. ener. [Kcal/mol] : 1.51741 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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 12550 exclusions, 4287 interactions(1-4) and 8263 GB exclusions NBONDS: found 475502 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)=-440.542 E(kin)=7183.697 temperature=498.965 | | Etotal =-7624.240 grad(E)=36.799 E(BOND)=2559.416 E(ANGL)=1830.577 | | E(DIHE)=1975.163 E(IMPR)=158.118 E(VDW )=736.010 E(ELEC)=-14918.916 | | E(HARM)=0.000 E(CDIH)=7.932 E(NCS )=0.000 E(NOE )=27.462 | | 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 475356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-190.835 E(kin)=7252.402 temperature=503.737 | | Etotal =-7443.237 grad(E)=37.182 E(BOND)=2479.689 E(ANGL)=2079.938 | | E(DIHE)=1679.869 E(IMPR)=182.446 E(VDW )=492.240 E(ELEC)=-14407.587 | | E(HARM)=0.000 E(CDIH)=14.615 E(NCS )=0.000 E(NOE )=35.553 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-257.987 E(kin)=7169.165 temperature=497.956 | | Etotal =-7427.152 grad(E)=37.305 E(BOND)=2498.701 E(ANGL)=1987.634 | | E(DIHE)=1806.293 E(IMPR)=180.964 E(VDW )=658.994 E(ELEC)=-14605.887 | | E(HARM)=0.000 E(CDIH)=14.912 E(NCS )=0.000 E(NOE )=31.235 | | 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)=121.536 E(kin)=115.289 temperature=8.008 | | Etotal =150.875 grad(E)=0.613 E(BOND)=81.892 E(ANGL)=68.620 | | E(DIHE)=79.583 E(IMPR)=9.528 E(VDW )=76.171 E(ELEC)=156.690 | | E(HARM)=0.000 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=3.437 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-485.775 E(kin)=7208.560 temperature=500.692 | | Etotal =-7694.335 grad(E)=37.470 E(BOND)=2440.272 E(ANGL)=2116.411 | | E(DIHE)=1621.138 E(IMPR)=192.481 E(VDW )=431.668 E(ELEC)=-14540.684 | | E(HARM)=0.000 E(CDIH)=14.871 E(NCS )=0.000 E(NOE )=29.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-412.222 E(kin)=7236.847 temperature=502.657 | | Etotal =-7649.068 grad(E)=37.066 E(BOND)=2456.043 E(ANGL)=2062.460 | | E(DIHE)=1636.338 E(IMPR)=201.630 E(VDW )=417.217 E(ELEC)=-14473.716 | | E(HARM)=0.000 E(CDIH)=16.376 E(NCS )=0.000 E(NOE )=34.583 | | 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)=91.598 E(kin)=80.706 temperature=5.606 | | Etotal =90.401 grad(E)=0.446 E(BOND)=59.848 E(ANGL)=45.266 | | E(DIHE)=18.665 E(IMPR)=7.559 E(VDW )=41.933 E(ELEC)=84.092 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=6.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-335.104 E(kin)=7203.006 temperature=500.306 | | Etotal =-7538.110 grad(E)=37.185 E(BOND)=2477.372 E(ANGL)=2025.047 | | E(DIHE)=1721.315 E(IMPR)=191.297 E(VDW )=538.106 E(ELEC)=-14539.801 | | E(HARM)=0.000 E(CDIH)=15.644 E(NCS )=0.000 E(NOE )=32.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.392 E(kin)=105.108 temperature=7.301 | | Etotal =166.672 grad(E)=0.549 E(BOND)=74.826 E(ANGL)=69.127 | | E(DIHE)=102.772 E(IMPR)=13.444 E(VDW )=135.625 E(ELEC)=142.052 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=5.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-722.073 E(kin)=7253.484 temperature=503.812 | | Etotal =-7975.557 grad(E)=36.717 E(BOND)=2316.136 E(ANGL)=2054.415 | | E(DIHE)=1597.556 E(IMPR)=206.879 E(VDW )=395.480 E(ELEC)=-14599.520 | | E(HARM)=0.000 E(CDIH)=18.962 E(NCS )=0.000 E(NOE )=34.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-624.381 E(kin)=7229.103 temperature=502.119 | | Etotal =-7853.484 grad(E)=36.794 E(BOND)=2408.343 E(ANGL)=2065.418 | | E(DIHE)=1603.328 E(IMPR)=194.159 E(VDW )=387.333 E(ELEC)=-14560.250 | | E(HARM)=0.000 E(CDIH)=16.090 E(NCS )=0.000 E(NOE )=32.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.509 E(kin)=89.667 temperature=6.228 | | Etotal =106.908 grad(E)=0.602 E(BOND)=62.229 E(ANGL)=49.836 | | E(DIHE)=9.018 E(IMPR)=4.785 E(VDW )=20.674 E(ELEC)=49.352 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=4.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-431.530 E(kin)=7211.705 temperature=500.910 | | Etotal =-7643.235 grad(E)=37.055 E(BOND)=2454.363 E(ANGL)=2038.504 | | E(DIHE)=1681.986 E(IMPR)=192.251 E(VDW )=487.848 E(ELEC)=-14546.618 | | E(HARM)=0.000 E(CDIH)=15.793 E(NCS )=0.000 E(NOE )=32.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.326 E(kin)=100.978 temperature=7.014 | | Etotal =210.788 grad(E)=0.597 E(BOND)=77.989 E(ANGL)=66.150 | | E(DIHE)=100.807 E(IMPR)=11.399 E(VDW )=132.125 E(ELEC)=119.822 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=5.204 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-971.972 E(kin)=7258.950 temperature=504.192 | | Etotal =-8230.922 grad(E)=36.144 E(BOND)=2339.693 E(ANGL)=2052.229 | | E(DIHE)=1544.609 E(IMPR)=217.874 E(VDW )=531.367 E(ELEC)=-14980.105 | | E(HARM)=0.000 E(CDIH)=21.648 E(NCS )=0.000 E(NOE )=41.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-842.330 E(kin)=7229.145 temperature=502.122 | | Etotal =-8071.475 grad(E)=36.547 E(BOND)=2382.482 E(ANGL)=2048.301 | | E(DIHE)=1562.831 E(IMPR)=201.853 E(VDW )=457.172 E(ELEC)=-14774.117 | | E(HARM)=0.000 E(CDIH)=14.913 E(NCS )=0.000 E(NOE )=35.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.907 E(kin)=74.952 temperature=5.206 | | Etotal =107.307 grad(E)=0.437 E(BOND)=56.790 E(ANGL)=41.969 | | E(DIHE)=10.765 E(IMPR)=9.414 E(VDW )=38.906 E(ELEC)=102.472 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=5.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-534.230 E(kin)=7216.065 temperature=501.213 | | Etotal =-7750.295 grad(E)=36.928 E(BOND)=2436.392 E(ANGL)=2040.953 | | E(DIHE)=1652.197 E(IMPR)=194.652 E(VDW )=480.179 E(ELEC)=-14603.492 | | E(HARM)=0.000 E(CDIH)=15.573 E(NCS )=0.000 E(NOE )=33.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=238.526 E(kin)=95.441 temperature=6.629 | | Etotal =265.684 grad(E)=0.603 E(BOND)=79.604 E(ANGL)=61.157 | | E(DIHE)=101.551 E(IMPR)=11.700 E(VDW )=116.823 E(ELEC)=151.978 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=5.384 | | 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 489377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1170.557 E(kin)=7239.998 temperature=502.875 | | Etotal =-8410.555 grad(E)=35.984 E(BOND)=2301.660 E(ANGL)=2073.515 | | E(DIHE)=1541.459 E(IMPR)=223.483 E(VDW )=473.364 E(ELEC)=-15057.139 | | E(HARM)=0.000 E(CDIH)=6.871 E(NCS )=0.000 E(NOE )=26.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1101.748 E(kin)=7221.938 temperature=501.621 | | Etotal =-8323.687 grad(E)=36.333 E(BOND)=2359.549 E(ANGL)=2075.330 | | E(DIHE)=1545.246 E(IMPR)=217.384 E(VDW )=517.999 E(ELEC)=-15090.554 | | E(HARM)=0.000 E(CDIH)=16.406 E(NCS )=0.000 E(NOE )=34.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.973 E(kin)=60.634 temperature=4.212 | | Etotal =71.979 grad(E)=0.365 E(BOND)=52.092 E(ANGL)=29.661 | | E(DIHE)=13.940 E(IMPR)=4.108 E(VDW )=25.386 E(ELEC)=26.877 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=5.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-647.734 E(kin)=7217.240 temperature=501.295 | | Etotal =-7864.973 grad(E)=36.809 E(BOND)=2421.024 E(ANGL)=2047.829 | | E(DIHE)=1630.807 E(IMPR)=199.198 E(VDW )=487.743 E(ELEC)=-14700.905 | | E(HARM)=0.000 E(CDIH)=15.739 E(NCS )=0.000 E(NOE )=33.592 | | 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 250 steps ----------------------- | E(kin)+E(total)=312.529 E(kin)=89.599 temperature=6.223 | | Etotal =331.830 grad(E)=0.611 E(BOND)=80.975 E(ANGL)=57.941 | | E(DIHE)=100.594 E(IMPR)=13.985 E(VDW )=106.188 E(ELEC)=237.863 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=5.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1191.336 E(kin)=7071.596 temperature=491.179 | | Etotal =-8262.932 grad(E)=36.414 E(BOND)=2413.346 E(ANGL)=2060.965 | | E(DIHE)=1574.447 E(IMPR)=233.742 E(VDW )=479.285 E(ELEC)=-15077.640 | | E(HARM)=0.000 E(CDIH)=20.947 E(NCS )=0.000 E(NOE )=31.977 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1181.231 E(kin)=7197.722 temperature=499.939 | | Etotal =-8378.953 grad(E)=36.267 E(BOND)=2350.110 E(ANGL)=2088.129 | | E(DIHE)=1568.965 E(IMPR)=236.197 E(VDW )=428.971 E(ELEC)=-15100.236 | | E(HARM)=0.000 E(CDIH)=16.093 E(NCS )=0.000 E(NOE )=32.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.897 E(kin)=58.914 temperature=4.092 | | Etotal =59.726 grad(E)=0.275 E(BOND)=54.948 E(ANGL)=31.292 | | E(DIHE)=10.029 E(IMPR)=5.907 E(VDW )=28.150 E(ELEC)=32.539 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=9.203 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-736.650 E(kin)=7213.987 temperature=501.069 | | Etotal =-7950.637 grad(E)=36.719 E(BOND)=2409.205 E(ANGL)=2054.545 | | E(DIHE)=1620.500 E(IMPR)=205.365 E(VDW )=477.948 E(ELEC)=-14767.460 | | E(HARM)=0.000 E(CDIH)=15.798 E(NCS )=0.000 E(NOE )=33.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=347.881 E(kin)=85.565 temperature=5.943 | | Etotal =359.228 grad(E)=0.604 E(BOND)=81.644 E(ANGL)=56.448 | | E(DIHE)=94.766 E(IMPR)=18.945 E(VDW )=100.042 E(ELEC)=263.578 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=6.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1300.504 E(kin)=7271.668 temperature=505.075 | | Etotal =-8572.172 grad(E)=35.717 E(BOND)=2339.042 E(ANGL)=2052.529 | | E(DIHE)=1514.977 E(IMPR)=238.028 E(VDW )=498.252 E(ELEC)=-15262.050 | | E(HARM)=0.000 E(CDIH)=15.595 E(NCS )=0.000 E(NOE )=31.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1228.307 E(kin)=7216.539 temperature=501.246 | | Etotal =-8444.846 grad(E)=36.156 E(BOND)=2346.038 E(ANGL)=2052.594 | | E(DIHE)=1547.776 E(IMPR)=233.001 E(VDW )=499.995 E(ELEC)=-15166.124 | | E(HARM)=0.000 E(CDIH)=15.561 E(NCS )=0.000 E(NOE )=26.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.588 E(kin)=61.475 temperature=4.270 | | Etotal =67.067 grad(E)=0.299 E(BOND)=44.224 E(ANGL)=34.036 | | E(DIHE)=14.973 E(IMPR)=5.130 E(VDW )=34.767 E(ELEC)=60.128 | | E(HARM)=0.000 E(CDIH)=3.055 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 350 steps ----------------------------- | E(kin)+E(total)=-806.887 E(kin)=7214.351 temperature=501.094 | | Etotal =-8021.238 grad(E)=36.638 E(BOND)=2400.181 E(ANGL)=2054.267 | | E(DIHE)=1610.111 E(IMPR)=209.313 E(VDW )=481.097 E(ELEC)=-14824.412 | | E(HARM)=0.000 E(CDIH)=15.764 E(NCS )=0.000 E(NOE )=32.441 | | 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 350 steps ----------------------- | E(kin)+E(total)=365.367 E(kin)=82.560 temperature=5.734 | | Etotal =375.712 grad(E)=0.604 E(BOND)=80.508 E(ANGL)=53.826 | | E(DIHE)=91.527 E(IMPR)=20.123 E(VDW )=93.866 E(ELEC)=282.004 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=6.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1350.858 E(kin)=7250.166 temperature=503.582 | | Etotal =-8601.024 grad(E)=35.371 E(BOND)=2299.553 E(ANGL)=2087.202 | | E(DIHE)=1522.328 E(IMPR)=240.887 E(VDW )=403.911 E(ELEC)=-15197.871 | | E(HARM)=0.000 E(CDIH)=11.034 E(NCS )=0.000 E(NOE )=31.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1387.515 E(kin)=7203.387 temperature=500.333 | | Etotal =-8590.903 grad(E)=35.920 E(BOND)=2315.053 E(ANGL)=2081.458 | | E(DIHE)=1525.352 E(IMPR)=241.389 E(VDW )=460.199 E(ELEC)=-15264.937 | | E(HARM)=0.000 E(CDIH)=17.423 E(NCS )=0.000 E(NOE )=33.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.058 E(kin)=58.366 temperature=4.054 | | Etotal =62.546 grad(E)=0.331 E(BOND)=44.002 E(ANGL)=30.399 | | E(DIHE)=10.653 E(IMPR)=5.957 E(VDW )=34.972 E(ELEC)=41.461 | | E(HARM)=0.000 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=4.783 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-879.465 E(kin)=7212.981 temperature=500.999 | | Etotal =-8092.446 grad(E)=36.549 E(BOND)=2389.540 E(ANGL)=2057.666 | | E(DIHE)=1599.516 E(IMPR)=213.322 E(VDW )=478.485 E(ELEC)=-14879.477 | | E(HARM)=0.000 E(CDIH)=15.972 E(NCS )=0.000 E(NOE )=32.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=392.263 E(kin)=80.019 temperature=5.558 | | Etotal =399.372 grad(E)=0.624 E(BOND)=81.890 E(ANGL)=52.263 | | E(DIHE)=90.167 E(IMPR)=21.709 E(VDW )=88.939 E(ELEC)=301.705 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=6.658 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 519156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1423.823 E(kin)=7290.645 temperature=506.393 | | Etotal =-8714.468 grad(E)=35.840 E(BOND)=2287.649 E(ANGL)=2078.735 | | E(DIHE)=1520.190 E(IMPR)=230.423 E(VDW )=413.569 E(ELEC)=-15287.300 | | E(HARM)=0.000 E(CDIH)=12.332 E(NCS )=0.000 E(NOE )=29.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1410.296 E(kin)=7210.851 temperature=500.851 | | Etotal =-8621.147 grad(E)=35.868 E(BOND)=2310.283 E(ANGL)=2063.588 | | E(DIHE)=1511.912 E(IMPR)=229.211 E(VDW )=432.327 E(ELEC)=-15216.217 | | E(HARM)=0.000 E(CDIH)=17.144 E(NCS )=0.000 E(NOE )=30.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.062 E(kin)=51.045 temperature=3.545 | | Etotal =51.571 grad(E)=0.252 E(BOND)=35.725 E(ANGL)=30.052 | | E(DIHE)=6.839 E(IMPR)=9.802 E(VDW )=34.597 E(ELEC)=36.145 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=3.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-938.446 E(kin)=7212.744 temperature=500.982 | | Etotal =-8151.191 grad(E)=36.473 E(BOND)=2380.734 E(ANGL)=2058.324 | | E(DIHE)=1589.782 E(IMPR)=215.088 E(VDW )=473.356 E(ELEC)=-14916.893 | | E(HARM)=0.000 E(CDIH)=16.102 E(NCS )=0.000 E(NOE )=32.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=405.838 E(kin)=77.341 temperature=5.372 | | Etotal =411.921 grad(E)=0.631 E(BOND)=81.994 E(ANGL)=50.316 | | E(DIHE)=89.386 E(IMPR)=21.320 E(VDW )=85.876 E(ELEC)=303.738 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=6.394 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 526648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1687.152 E(kin)=7165.568 temperature=497.706 | | Etotal =-8852.720 grad(E)=35.795 E(BOND)=2336.745 E(ANGL)=2087.769 | | E(DIHE)=1541.689 E(IMPR)=226.726 E(VDW )=444.947 E(ELEC)=-15526.489 | | E(HARM)=0.000 E(CDIH)=17.273 E(NCS )=0.000 E(NOE )=18.619 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1560.933 E(kin)=7228.479 temperature=502.075 | | Etotal =-8789.412 grad(E)=35.618 E(BOND)=2299.225 E(ANGL)=2062.276 | | E(DIHE)=1535.342 E(IMPR)=237.705 E(VDW )=402.031 E(ELEC)=-15372.455 | | E(HARM)=0.000 E(CDIH)=16.788 E(NCS )=0.000 E(NOE )=29.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.409 E(kin)=54.172 temperature=3.763 | | Etotal =90.549 grad(E)=0.419 E(BOND)=35.934 E(ANGL)=42.869 | | E(DIHE)=10.571 E(IMPR)=10.062 E(VDW )=47.016 E(ELEC)=116.394 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=5.136 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1000.695 E(kin)=7214.318 temperature=501.092 | | Etotal =-8215.013 grad(E)=36.388 E(BOND)=2372.583 E(ANGL)=2058.719 | | E(DIHE)=1584.338 E(IMPR)=217.349 E(VDW )=466.224 E(ELEC)=-14962.449 | | E(HARM)=0.000 E(CDIH)=16.171 E(NCS )=0.000 E(NOE )=32.053 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=428.541 E(kin)=75.493 temperature=5.244 | | Etotal =436.108 grad(E)=0.665 E(BOND)=82.327 E(ANGL)=49.636 | | E(DIHE)=86.422 E(IMPR)=21.569 E(VDW )=85.534 E(ELEC)=321.036 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=6.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1715.367 E(kin)=7131.861 temperature=495.364 | | Etotal =-8847.228 grad(E)=35.786 E(BOND)=2323.355 E(ANGL)=2084.900 | | E(DIHE)=1519.647 E(IMPR)=239.733 E(VDW )=602.748 E(ELEC)=-15655.944 | | E(HARM)=0.000 E(CDIH)=17.501 E(NCS )=0.000 E(NOE )=20.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1709.061 E(kin)=7201.675 temperature=500.214 | | Etotal =-8910.735 grad(E)=35.469 E(BOND)=2282.488 E(ANGL)=2035.878 | | E(DIHE)=1518.795 E(IMPR)=231.346 E(VDW )=509.671 E(ELEC)=-15532.749 | | E(HARM)=0.000 E(CDIH)=15.378 E(NCS )=0.000 E(NOE )=28.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.028 E(kin)=45.784 temperature=3.180 | | Etotal =47.847 grad(E)=0.362 E(BOND)=36.609 E(ANGL)=34.909 | | E(DIHE)=8.727 E(IMPR)=7.823 E(VDW )=34.225 E(ELEC)=39.587 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=7.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1065.092 E(kin)=7213.168 temperature=501.012 | | Etotal =-8278.260 grad(E)=36.304 E(BOND)=2364.392 E(ANGL)=2056.643 | | E(DIHE)=1578.380 E(IMPR)=218.622 E(VDW )=470.174 E(ELEC)=-15014.295 | | E(HARM)=0.000 E(CDIH)=16.099 E(NCS )=0.000 E(NOE )=31.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=456.561 E(kin)=73.381 temperature=5.097 | | Etotal =461.639 grad(E)=0.695 E(BOND)=83.393 E(ANGL)=48.925 | | E(DIHE)=84.568 E(IMPR)=21.088 E(VDW )=83.147 E(ELEC)=347.443 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=6.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1669.918 E(kin)=7141.087 temperature=496.005 | | Etotal =-8811.005 grad(E)=35.705 E(BOND)=2381.930 E(ANGL)=2014.845 | | E(DIHE)=1503.359 E(IMPR)=219.895 E(VDW )=460.324 E(ELEC)=-15434.955 | | E(HARM)=0.000 E(CDIH)=18.475 E(NCS )=0.000 E(NOE )=25.122 | | 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)=-1674.502 E(kin)=7193.388 temperature=499.638 | | Etotal =-8867.889 grad(E)=35.440 E(BOND)=2282.639 E(ANGL)=2077.727 | | E(DIHE)=1521.641 E(IMPR)=233.517 E(VDW )=479.173 E(ELEC)=-15505.417 | | E(HARM)=0.000 E(CDIH)=19.292 E(NCS )=0.000 E(NOE )=23.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.880 E(kin)=42.981 temperature=2.985 | | Etotal =46.372 grad(E)=0.323 E(BOND)=39.929 E(ANGL)=38.003 | | E(DIHE)=15.432 E(IMPR)=7.532 E(VDW )=48.611 E(ELEC)=71.173 | | E(HARM)=0.000 E(CDIH)=4.729 E(NCS )=0.000 E(NOE )=3.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1115.876 E(kin)=7211.520 temperature=500.897 | | Etotal =-8327.396 grad(E)=36.232 E(BOND)=2357.580 E(ANGL)=2058.400 | | E(DIHE)=1573.652 E(IMPR)=219.863 E(VDW )=470.923 E(ELEC)=-15055.221 | | E(HARM)=0.000 E(CDIH)=16.365 E(NCS )=0.000 E(NOE )=31.044 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=468.498 E(kin)=71.554 temperature=4.970 | | Etotal =471.262 grad(E)=0.713 E(BOND)=83.775 E(ANGL)=48.461 | | E(DIHE)=82.593 E(IMPR)=20.720 E(VDW )=80.873 E(ELEC)=359.867 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=6.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1828.272 E(kin)=7217.102 temperature=501.285 | | Etotal =-9045.374 grad(E)=35.129 E(BOND)=2238.315 E(ANGL)=2002.471 | | E(DIHE)=1541.525 E(IMPR)=237.676 E(VDW )=459.863 E(ELEC)=-15575.701 | | E(HARM)=0.000 E(CDIH)=21.372 E(NCS )=0.000 E(NOE )=29.105 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1754.855 E(kin)=7218.646 temperature=501.392 | | Etotal =-8973.501 grad(E)=35.376 E(BOND)=2270.175 E(ANGL)=2045.022 | | E(DIHE)=1512.581 E(IMPR)=231.451 E(VDW )=481.406 E(ELEC)=-15557.244 | | E(HARM)=0.000 E(CDIH)=18.674 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.632 E(kin)=44.673 temperature=3.103 | | Etotal =58.616 grad(E)=0.164 E(BOND)=38.416 E(ANGL)=39.397 | | E(DIHE)=15.030 E(IMPR)=6.214 E(VDW )=27.906 E(ELEC)=69.157 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=4.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1165.028 E(kin)=7212.068 temperature=500.936 | | Etotal =-8377.096 grad(E)=36.166 E(BOND)=2350.856 E(ANGL)=2057.371 | | E(DIHE)=1568.954 E(IMPR)=220.754 E(VDW )=471.730 E(ELEC)=-15093.839 | | E(HARM)=0.000 E(CDIH)=16.542 E(NCS )=0.000 E(NOE )=30.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=481.427 E(kin)=69.880 temperature=4.854 | | Etotal =484.676 grad(E)=0.724 E(BOND)=84.465 E(ANGL)=47.958 | | E(DIHE)=81.111 E(IMPR)=20.219 E(VDW )=78.135 E(ELEC)=371.222 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=6.772 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1796.951 E(kin)=7193.088 temperature=499.617 | | Etotal =-8990.039 grad(E)=35.383 E(BOND)=2270.862 E(ANGL)=2049.019 | | E(DIHE)=1518.868 E(IMPR)=233.936 E(VDW )=366.562 E(ELEC)=-15483.034 | | E(HARM)=0.000 E(CDIH)=20.002 E(NCS )=0.000 E(NOE )=33.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1792.796 E(kin)=7195.012 temperature=499.751 | | Etotal =-8987.807 grad(E)=35.331 E(BOND)=2257.360 E(ANGL)=2060.897 | | E(DIHE)=1522.253 E(IMPR)=229.649 E(VDW )=418.541 E(ELEC)=-15520.820 | | E(HARM)=0.000 E(CDIH)=18.788 E(NCS )=0.000 E(NOE )=25.525 | | 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)=23.861 E(kin)=43.466 temperature=3.019 | | Etotal =43.267 grad(E)=0.153 E(BOND)=40.693 E(ANGL)=23.345 | | E(DIHE)=9.719 E(IMPR)=5.207 E(VDW )=25.544 E(ELEC)=38.586 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=4.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1209.869 E(kin)=7210.850 temperature=500.851 | | Etotal =-8420.719 grad(E)=36.107 E(BOND)=2344.178 E(ANGL)=2057.622 | | E(DIHE)=1565.618 E(IMPR)=221.390 E(VDW )=467.931 E(ELEC)=-15124.337 | | E(HARM)=0.000 E(CDIH)=16.703 E(NCS )=0.000 E(NOE )=30.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=491.321 E(kin)=68.474 temperature=4.756 | | Etotal =492.953 grad(E)=0.731 E(BOND)=85.573 E(ANGL)=46.642 | | E(DIHE)=79.123 E(IMPR)=19.667 E(VDW )=76.832 E(ELEC)=374.380 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=6.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1763.308 E(kin)=7185.835 temperature=499.113 | | Etotal =-8949.143 grad(E)=35.578 E(BOND)=2299.883 E(ANGL)=2128.102 | | E(DIHE)=1522.230 E(IMPR)=255.168 E(VDW )=378.150 E(ELEC)=-15569.777 | | E(HARM)=0.000 E(CDIH)=18.241 E(NCS )=0.000 E(NOE )=18.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1803.674 E(kin)=7194.777 temperature=499.735 | | Etotal =-8998.451 grad(E)=35.341 E(BOND)=2262.447 E(ANGL)=2055.062 | | E(DIHE)=1516.798 E(IMPR)=253.748 E(VDW )=380.107 E(ELEC)=-15513.100 | | E(HARM)=0.000 E(CDIH)=18.163 E(NCS )=0.000 E(NOE )=28.324 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.986 E(kin)=51.587 temperature=3.583 | | Etotal =63.924 grad(E)=0.374 E(BOND)=42.810 E(ANGL)=29.533 | | E(DIHE)=11.310 E(IMPR)=6.317 E(VDW )=44.619 E(ELEC)=36.116 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=5.016 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1249.456 E(kin)=7209.778 temperature=500.776 | | Etotal =-8459.234 grad(E)=36.055 E(BOND)=2338.729 E(ANGL)=2057.452 | | E(DIHE)=1562.363 E(IMPR)=223.547 E(VDW )=462.076 E(ELEC)=-15150.255 | | E(HARM)=0.000 E(CDIH)=16.800 E(NCS )=0.000 E(NOE )=30.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=497.332 E(kin)=67.599 temperature=4.695 | | Etotal =497.838 grad(E)=0.738 E(BOND)=85.863 E(ANGL)=45.705 | | E(DIHE)=77.459 E(IMPR)=20.708 E(VDW )=78.245 E(ELEC)=374.577 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=6.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1874.604 E(kin)=7201.374 temperature=500.193 | | Etotal =-9075.977 grad(E)=35.400 E(BOND)=2277.304 E(ANGL)=2003.893 | | E(DIHE)=1526.954 E(IMPR)=244.345 E(VDW )=411.723 E(ELEC)=-15575.574 | | E(HARM)=0.000 E(CDIH)=12.815 E(NCS )=0.000 E(NOE )=22.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1819.469 E(kin)=7212.329 temperature=500.954 | | Etotal =-9031.798 grad(E)=35.394 E(BOND)=2273.247 E(ANGL)=2038.064 | | E(DIHE)=1511.057 E(IMPR)=239.703 E(VDW )=398.214 E(ELEC)=-15539.997 | | E(HARM)=0.000 E(CDIH)=21.305 E(NCS )=0.000 E(NOE )=26.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.576 E(kin)=33.551 temperature=2.330 | | Etotal =45.244 grad(E)=0.249 E(BOND)=34.874 E(ANGL)=36.372 | | E(DIHE)=8.740 E(IMPR)=6.863 E(VDW )=27.154 E(ELEC)=43.610 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=5.879 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1285.082 E(kin)=7209.938 temperature=500.788 | | Etotal =-8495.019 grad(E)=36.014 E(BOND)=2334.637 E(ANGL)=2056.240 | | E(DIHE)=1559.157 E(IMPR)=224.557 E(VDW )=458.084 E(ELEC)=-15174.614 | | E(HARM)=0.000 E(CDIH)=17.082 E(NCS )=0.000 E(NOE )=29.838 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=500.980 E(kin)=65.990 temperature=4.584 | | Etotal =501.687 grad(E)=0.735 E(BOND)=85.082 E(ANGL)=45.421 | | E(DIHE)=76.052 E(IMPR)=20.500 E(VDW )=77.619 E(ELEC)=374.910 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=6.698 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1929.934 E(kin)=7220.173 temperature=501.498 | | Etotal =-9150.107 grad(E)=35.224 E(BOND)=2249.787 E(ANGL)=2023.412 | | E(DIHE)=1518.632 E(IMPR)=225.330 E(VDW )=384.444 E(ELEC)=-15603.618 | | E(HARM)=0.000 E(CDIH)=20.330 E(NCS )=0.000 E(NOE )=31.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1915.421 E(kin)=7205.283 temperature=500.464 | | Etotal =-9120.704 grad(E)=35.335 E(BOND)=2265.106 E(ANGL)=2031.133 | | E(DIHE)=1510.065 E(IMPR)=232.477 E(VDW )=398.170 E(ELEC)=-15600.132 | | E(HARM)=0.000 E(CDIH)=20.092 E(NCS )=0.000 E(NOE )=22.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.223 E(kin)=33.500 temperature=2.327 | | Etotal =40.681 grad(E)=0.156 E(BOND)=33.394 E(ANGL)=27.220 | | E(DIHE)=5.696 E(IMPR)=4.015 E(VDW )=29.977 E(ELEC)=40.815 | | E(HARM)=0.000 E(CDIH)=6.015 E(NCS )=0.000 E(NOE )=3.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1322.160 E(kin)=7209.664 temperature=500.769 | | Etotal =-8531.824 grad(E)=35.974 E(BOND)=2330.546 E(ANGL)=2054.763 | | E(DIHE)=1556.269 E(IMPR)=225.023 E(VDW )=454.560 E(ELEC)=-15199.644 | | E(HARM)=0.000 E(CDIH)=17.259 E(NCS )=0.000 E(NOE )=29.400 | | E(COUP)=0.000 E(CARB)=0.000 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)=508.201 E(kin)=64.543 temperature=4.483 | | Etotal =508.582 grad(E)=0.732 E(BOND)=84.536 E(ANGL)=44.947 | | E(DIHE)=74.693 E(IMPR)=19.999 E(VDW )=76.954 E(ELEC)=377.375 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=6.791 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1916.014 E(kin)=7193.057 temperature=499.615 | | Etotal =-9109.071 grad(E)=35.715 E(BOND)=2266.199 E(ANGL)=2036.785 | | E(DIHE)=1535.244 E(IMPR)=234.761 E(VDW )=383.946 E(ELEC)=-15616.753 | | E(HARM)=0.000 E(CDIH)=25.786 E(NCS )=0.000 E(NOE )=24.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1945.315 E(kin)=7197.756 temperature=499.941 | | Etotal =-9143.071 grad(E)=35.302 E(BOND)=2250.878 E(ANGL)=2039.629 | | E(DIHE)=1519.189 E(IMPR)=230.829 E(VDW )=369.118 E(ELEC)=-15599.436 | | E(HARM)=0.000 E(CDIH)=19.083 E(NCS )=0.000 E(NOE )=27.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.597 E(kin)=46.201 temperature=3.209 | | Etotal =50.403 grad(E)=0.245 E(BOND)=39.266 E(ANGL)=49.243 | | E(DIHE)=6.974 E(IMPR)=4.563 E(VDW )=50.779 E(ELEC)=65.219 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=4.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1356.780 E(kin)=7209.002 temperature=500.723 | | Etotal =-8565.782 grad(E)=35.937 E(BOND)=2326.120 E(ANGL)=2053.922 | | E(DIHE)=1554.209 E(IMPR)=225.345 E(VDW )=449.813 E(ELEC)=-15221.855 | | E(HARM)=0.000 E(CDIH)=17.360 E(NCS )=0.000 E(NOE )=29.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=514.137 E(kin)=63.721 temperature=4.426 | | Etotal =513.839 grad(E)=0.730 E(BOND)=84.664 E(ANGL)=45.329 | | E(DIHE)=73.102 E(IMPR)=19.510 E(VDW )=78.225 E(ELEC)=378.316 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=6.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1963.371 E(kin)=7269.992 temperature=504.959 | | Etotal =-9233.363 grad(E)=34.712 E(BOND)=2198.558 E(ANGL)=2007.026 | | E(DIHE)=1513.407 E(IMPR)=222.407 E(VDW )=408.805 E(ELEC)=-15627.648 | | E(HARM)=0.000 E(CDIH)=14.038 E(NCS )=0.000 E(NOE )=30.043 | | 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)=-1918.137 E(kin)=7203.930 temperature=500.370 | | Etotal =-9122.067 grad(E)=35.335 E(BOND)=2262.411 E(ANGL)=2031.702 | | E(DIHE)=1528.688 E(IMPR)=231.376 E(VDW )=380.170 E(ELEC)=-15601.004 | | E(HARM)=0.000 E(CDIH)=14.935 E(NCS )=0.000 E(NOE )=29.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.066 E(kin)=43.229 temperature=3.003 | | Etotal =54.221 grad(E)=0.346 E(BOND)=43.248 E(ANGL)=45.207 | | E(DIHE)=10.792 E(IMPR)=5.614 E(VDW )=48.070 E(ELEC)=62.993 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=4.876 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1386.325 E(kin)=7208.735 temperature=500.704 | | Etotal =-8595.061 grad(E)=35.905 E(BOND)=2322.767 E(ANGL)=2052.753 | | E(DIHE)=1552.866 E(IMPR)=225.663 E(VDW )=446.148 E(ELEC)=-15241.810 | | E(HARM)=0.000 E(CDIH)=17.232 E(NCS )=0.000 E(NOE )=29.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=515.928 E(kin)=62.819 temperature=4.363 | | Etotal =515.479 grad(E)=0.727 E(BOND)=84.211 E(ANGL)=45.593 | | E(DIHE)=71.423 E(IMPR)=19.081 E(VDW )=78.489 E(ELEC)=378.109 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=6.597 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1930.307 E(kin)=7211.453 temperature=500.893 | | Etotal =-9141.760 grad(E)=34.672 E(BOND)=2228.327 E(ANGL)=1987.852 | | E(DIHE)=1497.816 E(IMPR)=234.056 E(VDW )=348.907 E(ELEC)=-15494.758 | | E(HARM)=0.000 E(CDIH)=22.174 E(NCS )=0.000 E(NOE )=33.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1932.350 E(kin)=7193.073 temperature=499.616 | | Etotal =-9125.424 grad(E)=35.268 E(BOND)=2258.041 E(ANGL)=2032.837 | | E(DIHE)=1507.966 E(IMPR)=232.477 E(VDW )=326.193 E(ELEC)=-15524.695 | | E(HARM)=0.000 E(CDIH)=17.721 E(NCS )=0.000 E(NOE )=24.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.312 E(kin)=47.936 temperature=3.330 | | Etotal =52.659 grad(E)=0.451 E(BOND)=39.093 E(ANGL)=48.809 | | E(DIHE)=9.424 E(IMPR)=5.094 E(VDW )=57.190 E(ELEC)=66.224 | | E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=5.287 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1413.626 E(kin)=7207.952 temperature=500.650 | | Etotal =-8621.579 grad(E)=35.873 E(BOND)=2319.531 E(ANGL)=2051.757 | | E(DIHE)=1550.621 E(IMPR)=226.003 E(VDW )=440.150 E(ELEC)=-15255.954 | | E(HARM)=0.000 E(CDIH)=17.257 E(NCS )=0.000 E(NOE )=29.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=516.778 E(kin)=62.254 temperature=4.324 | | Etotal =515.686 grad(E)=0.729 E(BOND)=83.740 E(ANGL)=45.965 | | E(DIHE)=70.331 E(IMPR)=18.692 E(VDW )=81.851 E(ELEC)=373.950 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=6.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1921.231 E(kin)=7229.378 temperature=502.138 | | Etotal =-9150.609 grad(E)=34.848 E(BOND)=2240.568 E(ANGL)=1999.517 | | E(DIHE)=1500.570 E(IMPR)=247.199 E(VDW )=244.877 E(ELEC)=-15438.585 | | E(HARM)=0.000 E(CDIH)=19.889 E(NCS )=0.000 E(NOE )=35.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1912.488 E(kin)=7198.907 temperature=500.021 | | Etotal =-9111.395 grad(E)=35.262 E(BOND)=2251.258 E(ANGL)=2046.979 | | E(DIHE)=1499.785 E(IMPR)=231.858 E(VDW )=256.542 E(ELEC)=-15445.061 | | E(HARM)=0.000 E(CDIH)=18.459 E(NCS )=0.000 E(NOE )=28.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.038 E(kin)=36.389 temperature=2.528 | | Etotal =38.646 grad(E)=0.324 E(BOND)=25.930 E(ANGL)=35.079 | | E(DIHE)=7.153 E(IMPR)=9.662 E(VDW )=35.953 E(ELEC)=48.820 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=3.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1437.382 E(kin)=7207.522 temperature=500.620 | | Etotal =-8644.903 grad(E)=35.844 E(BOND)=2316.280 E(ANGL)=2051.530 | | E(DIHE)=1548.200 E(IMPR)=226.282 E(VDW )=431.407 E(ELEC)=-15264.959 | | E(HARM)=0.000 E(CDIH)=17.314 E(NCS )=0.000 E(NOE )=29.044 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=515.396 E(kin)=61.300 temperature=4.258 | | Etotal =514.024 grad(E)=0.727 E(BOND)=83.198 E(ANGL)=45.517 | | E(DIHE)=69.502 E(IMPR)=18.405 E(VDW )=89.280 E(ELEC)=367.308 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=6.522 | | 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 590396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1925.628 E(kin)=7174.742 temperature=498.343 | | Etotal =-9100.370 grad(E)=35.202 E(BOND)=2230.983 E(ANGL)=2028.254 | | E(DIHE)=1506.386 E(IMPR)=248.521 E(VDW )=256.665 E(ELEC)=-15426.690 | | E(HARM)=0.000 E(CDIH)=26.556 E(NCS )=0.000 E(NOE )=28.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1937.548 E(kin)=7198.042 temperature=499.961 | | Etotal =-9135.590 grad(E)=35.189 E(BOND)=2244.333 E(ANGL)=2041.056 | | E(DIHE)=1506.881 E(IMPR)=248.894 E(VDW )=232.952 E(ELEC)=-15456.616 | | E(HARM)=0.000 E(CDIH)=19.834 E(NCS )=0.000 E(NOE )=27.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.494 E(kin)=44.925 temperature=3.120 | | Etotal =48.714 grad(E)=0.359 E(BOND)=35.093 E(ANGL)=35.972 | | E(DIHE)=7.118 E(IMPR)=2.424 E(VDW )=20.565 E(ELEC)=25.069 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=3.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1460.117 E(kin)=7207.091 temperature=500.590 | | Etotal =-8667.207 grad(E)=35.814 E(BOND)=2313.010 E(ANGL)=2051.053 | | E(DIHE)=1546.322 E(IMPR)=227.310 E(VDW )=422.386 E(ELEC)=-15273.671 | | E(HARM)=0.000 E(CDIH)=17.429 E(NCS )=0.000 E(NOE )=28.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=514.228 E(kin)=60.684 temperature=4.215 | | Etotal =512.606 grad(E)=0.727 E(BOND)=82.993 E(ANGL)=45.180 | | E(DIHE)=68.464 E(IMPR)=18.596 E(VDW )=96.627 E(ELEC)=361.116 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=6.441 | | 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 590839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1915.480 E(kin)=7200.090 temperature=500.104 | | Etotal =-9115.571 grad(E)=35.067 E(BOND)=2227.314 E(ANGL)=2001.267 | | E(DIHE)=1513.334 E(IMPR)=243.582 E(VDW )=267.172 E(ELEC)=-15395.423 | | E(HARM)=0.000 E(CDIH)=11.081 E(NCS )=0.000 E(NOE )=16.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1947.114 E(kin)=7198.272 temperature=499.977 | | Etotal =-9145.386 grad(E)=35.205 E(BOND)=2253.805 E(ANGL)=2004.990 | | E(DIHE)=1510.951 E(IMPR)=241.273 E(VDW )=294.371 E(ELEC)=-15494.033 | | E(HARM)=0.000 E(CDIH)=17.752 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 50 steps ----------------------- | E(kin)+E(total)=37.394 E(kin)=43.270 temperature=3.005 | | Etotal =54.945 grad(E)=0.277 E(BOND)=29.321 E(ANGL)=40.295 | | E(DIHE)=5.822 E(IMPR)=4.773 E(VDW )=25.901 E(ELEC)=43.377 | | E(HARM)=0.000 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=6.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1481.290 E(kin)=7206.707 temperature=500.563 | | Etotal =-8687.998 grad(E)=35.788 E(BOND)=2310.435 E(ANGL)=2049.051 | | E(DIHE)=1544.784 E(IMPR)=227.917 E(VDW )=416.820 E(ELEC)=-15283.252 | | E(HARM)=0.000 E(CDIH)=17.443 E(NCS )=0.000 E(NOE )=28.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=512.697 E(kin)=60.059 temperature=4.172 | | Etotal =510.863 grad(E)=0.724 E(BOND)=82.289 E(ANGL)=45.949 | | E(DIHE)=67.358 E(IMPR)=18.435 E(VDW )=98.191 E(ELEC)=356.141 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=6.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1897.145 E(kin)=7253.492 temperature=503.813 | | Etotal =-9150.638 grad(E)=34.923 E(BOND)=2222.198 E(ANGL)=2012.093 | | E(DIHE)=1513.257 E(IMPR)=241.234 E(VDW )=258.691 E(ELEC)=-15453.836 | | E(HARM)=0.000 E(CDIH)=20.784 E(NCS )=0.000 E(NOE )=34.941 | | 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)=-1871.405 E(kin)=7196.850 temperature=499.878 | | Etotal =-9068.255 grad(E)=35.287 E(BOND)=2250.804 E(ANGL)=2015.683 | | E(DIHE)=1527.596 E(IMPR)=242.229 E(VDW )=260.311 E(ELEC)=-15406.463 | | E(HARM)=0.000 E(CDIH)=18.996 E(NCS )=0.000 E(NOE )=22.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.655 E(kin)=35.430 temperature=2.461 | | Etotal =40.590 grad(E)=0.277 E(BOND)=33.311 E(ANGL)=41.965 | | E(DIHE)=8.402 E(IMPR)=3.211 E(VDW )=10.415 E(ELEC)=48.761 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=6.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1497.545 E(kin)=7206.297 temperature=500.535 | | Etotal =-8703.842 grad(E)=35.767 E(BOND)=2307.951 E(ANGL)=2047.660 | | E(DIHE)=1544.068 E(IMPR)=228.513 E(VDW )=410.299 E(ELEC)=-15288.386 | | E(HARM)=0.000 E(CDIH)=17.507 E(NCS )=0.000 E(NOE )=28.545 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=507.943 E(kin)=59.270 temperature=4.117 | | Etotal =505.914 grad(E)=0.718 E(BOND)=81.717 E(ANGL)=46.273 | | E(DIHE)=66.051 E(IMPR)=18.284 E(VDW )=101.106 E(ELEC)=349.652 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=6.619 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1897.046 E(kin)=7184.360 temperature=499.011 | | Etotal =-9081.405 grad(E)=35.279 E(BOND)=2271.911 E(ANGL)=2036.278 | | E(DIHE)=1482.708 E(IMPR)=221.405 E(VDW )=352.660 E(ELEC)=-15485.957 | | E(HARM)=0.000 E(CDIH)=12.960 E(NCS )=0.000 E(NOE )=26.630 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1946.179 E(kin)=7197.834 temperature=499.947 | | Etotal =-9144.013 grad(E)=35.244 E(BOND)=2240.742 E(ANGL)=1998.492 | | E(DIHE)=1496.236 E(IMPR)=222.540 E(VDW )=258.138 E(ELEC)=-15406.488 | | E(HARM)=0.000 E(CDIH)=15.806 E(NCS )=0.000 E(NOE )=30.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.707 E(kin)=48.457 temperature=3.366 | | Etotal =58.203 grad(E)=0.377 E(BOND)=35.434 E(ANGL)=31.238 | | E(DIHE)=10.556 E(IMPR)=6.528 E(VDW )=43.693 E(ELEC)=25.912 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=4.635 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1515.491 E(kin)=7205.958 temperature=500.511 | | Etotal =-8721.449 grad(E)=35.746 E(BOND)=2305.262 E(ANGL)=2045.694 | | E(DIHE)=1542.155 E(IMPR)=228.274 E(VDW )=404.213 E(ELEC)=-15293.110 | | E(HARM)=0.000 E(CDIH)=17.439 E(NCS )=0.000 E(NOE )=28.624 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=505.425 E(kin)=58.899 temperature=4.091 | | Etotal =503.276 grad(E)=0.715 E(BOND)=81.450 E(ANGL)=46.770 | | E(DIHE)=65.426 E(IMPR)=18.000 E(VDW )=103.822 E(ELEC)=343.408 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=6.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2139.340 E(kin)=7258.662 temperature=504.172 | | Etotal =-9398.003 grad(E)=35.030 E(BOND)=2204.928 E(ANGL)=1990.639 | | E(DIHE)=1485.614 E(IMPR)=235.274 E(VDW )=341.937 E(ELEC)=-15713.523 | | E(HARM)=0.000 E(CDIH)=14.998 E(NCS )=0.000 E(NOE )=42.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2022.383 E(kin)=7231.267 temperature=502.269 | | Etotal =-9253.650 grad(E)=35.176 E(BOND)=2239.699 E(ANGL)=1995.991 | | E(DIHE)=1483.079 E(IMPR)=224.517 E(VDW )=355.327 E(ELEC)=-15593.453 | | E(HARM)=0.000 E(CDIH)=15.563 E(NCS )=0.000 E(NOE )=25.627 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.784 E(kin)=45.562 temperature=3.165 | | Etotal =95.916 grad(E)=0.279 E(BOND)=41.825 E(ANGL)=31.891 | | E(DIHE)=8.519 E(IMPR)=6.411 E(VDW )=15.743 E(ELEC)=90.247 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=7.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1534.986 E(kin)=7206.931 temperature=500.579 | | Etotal =-8741.918 grad(E)=35.724 E(BOND)=2302.741 E(ANGL)=2043.782 | | E(DIHE)=1539.882 E(IMPR)=228.130 E(VDW )=402.332 E(ELEC)=-15304.662 | | E(HARM)=0.000 E(CDIH)=17.367 E(NCS )=0.000 E(NOE )=28.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=505.399 E(kin)=58.645 temperature=4.073 | | Etotal =504.355 grad(E)=0.712 E(BOND)=81.273 E(ANGL)=47.262 | | E(DIHE)=65.175 E(IMPR)=17.710 E(VDW )=102.285 E(ELEC)=342.115 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=6.622 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1902.128 E(kin)=7135.371 temperature=495.608 | | Etotal =-9037.498 grad(E)=35.760 E(BOND)=2257.518 E(ANGL)=2089.394 | | E(DIHE)=1525.635 E(IMPR)=233.201 E(VDW )=348.956 E(ELEC)=-15541.153 | | E(HARM)=0.000 E(CDIH)=16.521 E(NCS )=0.000 E(NOE )=32.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2048.502 E(kin)=7167.518 temperature=497.841 | | Etotal =-9216.021 grad(E)=35.156 E(BOND)=2237.418 E(ANGL)=2003.810 | | E(DIHE)=1512.472 E(IMPR)=233.576 E(VDW )=327.819 E(ELEC)=-15574.871 | | E(HARM)=0.000 E(CDIH)=17.202 E(NCS )=0.000 E(NOE )=26.553 | | 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)=69.345 E(kin)=39.751 temperature=2.761 | | Etotal =84.769 grad(E)=0.266 E(BOND)=33.534 E(ANGL)=29.297 | | E(DIHE)=9.273 E(IMPR)=4.492 E(VDW )=20.629 E(ELEC)=62.958 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=5.031 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1554.006 E(kin)=7205.472 temperature=500.477 | | Etotal =-8759.477 grad(E)=35.703 E(BOND)=2300.321 E(ANGL)=2042.302 | | E(DIHE)=1538.867 E(IMPR)=228.332 E(VDW )=399.573 E(ELEC)=-15314.669 | | E(HARM)=0.000 E(CDIH)=17.361 E(NCS )=0.000 E(NOE )=28.436 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=505.520 E(kin)=58.530 temperature=4.065 | | Etotal =503.225 grad(E)=0.709 E(BOND)=80.960 E(ANGL)=47.326 | | E(DIHE)=64.190 E(IMPR)=17.431 E(VDW )=101.433 E(ELEC)=339.792 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=6.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1939.084 E(kin)=7217.871 temperature=501.339 | | Etotal =-9156.955 grad(E)=35.334 E(BOND)=2250.795 E(ANGL)=2070.032 | | E(DIHE)=1490.980 E(IMPR)=244.689 E(VDW )=251.601 E(ELEC)=-15508.939 | | E(HARM)=0.000 E(CDIH)=19.939 E(NCS )=0.000 E(NOE )=23.948 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1942.979 E(kin)=7204.440 temperature=500.406 | | Etotal =-9147.419 grad(E)=35.246 E(BOND)=2251.626 E(ANGL)=2049.095 | | E(DIHE)=1515.149 E(IMPR)=238.381 E(VDW )=295.319 E(ELEC)=-15538.487 | | E(HARM)=0.000 E(CDIH)=14.030 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.924 E(kin)=58.725 temperature=4.079 | | Etotal =58.859 grad(E)=0.338 E(BOND)=39.121 E(ANGL)=36.930 | | E(DIHE)=12.965 E(IMPR)=8.592 E(VDW )=26.468 E(ELEC)=29.949 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=2.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1567.897 E(kin)=7205.435 temperature=500.475 | | Etotal =-8773.332 grad(E)=35.687 E(BOND)=2298.582 E(ANGL)=2042.544 | | E(DIHE)=1538.020 E(IMPR)=228.690 E(VDW )=395.849 E(ELEC)=-15322.663 | | E(HARM)=0.000 E(CDIH)=17.242 E(NCS )=0.000 E(NOE )=28.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=501.658 E(kin)=58.537 temperature=4.066 | | Etotal =499.498 grad(E)=0.704 E(BOND)=80.353 E(ANGL)=47.012 | | E(DIHE)=63.235 E(IMPR)=17.295 E(VDW )=101.590 E(ELEC)=336.292 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=6.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1892.388 E(kin)=7169.871 temperature=498.005 | | Etotal =-9062.259 grad(E)=35.495 E(BOND)=2322.584 E(ANGL)=2027.978 | | E(DIHE)=1476.241 E(IMPR)=225.804 E(VDW )=291.779 E(ELEC)=-15447.865 | | E(HARM)=0.000 E(CDIH)=15.873 E(NCS )=0.000 E(NOE )=25.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1919.500 E(kin)=7191.913 temperature=499.536 | | Etotal =-9111.412 grad(E)=35.267 E(BOND)=2254.714 E(ANGL)=2037.349 | | E(DIHE)=1483.634 E(IMPR)=234.061 E(VDW )=287.871 E(ELEC)=-15449.646 | | E(HARM)=0.000 E(CDIH)=16.944 E(NCS )=0.000 E(NOE )=23.660 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.507 E(kin)=38.212 temperature=2.654 | | Etotal =46.783 grad(E)=0.276 E(BOND)=36.888 E(ANGL)=35.239 | | E(DIHE)=10.694 E(IMPR)=6.908 E(VDW )=23.629 E(ELEC)=25.364 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=3.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1580.022 E(kin)=7204.969 temperature=500.442 | | Etotal =-8784.990 grad(E)=35.672 E(BOND)=2297.070 E(ANGL)=2042.365 | | E(DIHE)=1536.145 E(IMPR)=228.876 E(VDW )=392.126 E(ELEC)=-15327.041 | | E(HARM)=0.000 E(CDIH)=17.232 E(NCS )=0.000 E(NOE )=28.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=497.116 E(kin)=58.008 temperature=4.029 | | Etotal =494.748 grad(E)=0.698 E(BOND)=79.656 E(ANGL)=46.665 | | E(DIHE)=62.954 E(IMPR)=17.070 E(VDW )=101.843 E(ELEC)=331.288 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=6.464 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1915.147 E(kin)=7134.772 temperature=495.567 | | Etotal =-9049.920 grad(E)=35.135 E(BOND)=2268.437 E(ANGL)=2038.382 | | E(DIHE)=1472.994 E(IMPR)=229.688 E(VDW )=215.819 E(ELEC)=-15315.953 | | E(HARM)=0.000 E(CDIH)=15.624 E(NCS )=0.000 E(NOE )=25.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1905.871 E(kin)=7199.228 temperature=500.044 | | Etotal =-9105.099 grad(E)=35.257 E(BOND)=2258.683 E(ANGL)=2019.417 | | E(DIHE)=1479.074 E(IMPR)=220.697 E(VDW )=275.160 E(ELEC)=-15397.040 | | E(HARM)=0.000 E(CDIH)=16.758 E(NCS )=0.000 E(NOE )=22.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.377 E(kin)=49.581 temperature=3.444 | | Etotal =51.168 grad(E)=0.293 E(BOND)=40.308 E(ANGL)=32.694 | | E(DIHE)=5.274 E(IMPR)=5.253 E(VDW )=26.256 E(ELEC)=34.979 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=3.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1590.883 E(kin)=7204.777 temperature=500.429 | | Etotal =-8795.661 grad(E)=35.659 E(BOND)=2295.790 E(ANGL)=2041.600 | | E(DIHE)=1534.242 E(IMPR)=228.603 E(VDW )=388.227 E(ELEC)=-15329.375 | | E(HARM)=0.000 E(CDIH)=17.216 E(NCS )=0.000 E(NOE )=28.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=492.264 E(kin)=57.756 temperature=4.012 | | Etotal =489.903 grad(E)=0.692 E(BOND)=78.963 E(ANGL)=46.450 | | E(DIHE)=62.745 E(IMPR)=16.875 E(VDW )=102.421 E(ELEC)=326.024 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=6.481 | | 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 581855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1839.404 E(kin)=7242.517 temperature=503.050 | | Etotal =-9081.921 grad(E)=35.133 E(BOND)=2243.770 E(ANGL)=2008.449 | | E(DIHE)=1490.525 E(IMPR)=228.370 E(VDW )=277.248 E(ELEC)=-15366.694 | | E(HARM)=0.000 E(CDIH)=11.819 E(NCS )=0.000 E(NOE )=24.591 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1853.522 E(kin)=7192.138 temperature=499.551 | | Etotal =-9045.660 grad(E)=35.329 E(BOND)=2261.122 E(ANGL)=2019.590 | | E(DIHE)=1467.838 E(IMPR)=245.233 E(VDW )=227.042 E(ELEC)=-15310.921 | | E(HARM)=0.000 E(CDIH)=15.844 E(NCS )=0.000 E(NOE )=28.592 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.599 E(kin)=39.588 temperature=2.750 | | Etotal =43.334 grad(E)=0.242 E(BOND)=31.215 E(ANGL)=30.984 | | E(DIHE)=12.844 E(IMPR)=9.326 E(VDW )=28.258 E(ELEC)=50.936 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=4.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1599.356 E(kin)=7204.370 temperature=500.401 | | Etotal =-8803.725 grad(E)=35.648 E(BOND)=2294.672 E(ANGL)=2040.890 | | E(DIHE)=1532.100 E(IMPR)=229.139 E(VDW )=383.028 E(ELEC)=-15328.780 | | E(HARM)=0.000 E(CDIH)=17.172 E(NCS )=0.000 E(NOE )=28.053 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=486.500 E(kin)=57.303 temperature=3.980 | | Etotal =484.020 grad(E)=0.685 E(BOND)=78.122 E(ANGL)=46.196 | | E(DIHE)=62.872 E(IMPR)=16.941 E(VDW )=104.826 E(ELEC)=320.870 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=6.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1799.991 E(kin)=7249.179 temperature=503.513 | | Etotal =-9049.171 grad(E)=35.224 E(BOND)=2233.567 E(ANGL)=1977.372 | | E(DIHE)=1492.020 E(IMPR)=235.040 E(VDW )=138.433 E(ELEC)=-15169.880 | | E(HARM)=0.000 E(CDIH)=12.439 E(NCS )=0.000 E(NOE )=31.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1781.236 E(kin)=7194.721 temperature=499.731 | | Etotal =-8975.957 grad(E)=35.400 E(BOND)=2266.828 E(ANGL)=2030.724 | | E(DIHE)=1480.752 E(IMPR)=234.240 E(VDW )=229.206 E(ELEC)=-15260.740 | | E(HARM)=0.000 E(CDIH)=15.843 E(NCS )=0.000 E(NOE )=27.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.272 E(kin)=35.662 temperature=2.477 | | Etotal =43.790 grad(E)=0.146 E(BOND)=38.784 E(ANGL)=36.132 | | E(DIHE)=4.209 E(IMPR)=5.597 E(VDW )=49.829 E(ELEC)=61.199 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=4.337 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1605.039 E(kin)=7204.068 temperature=500.380 | | Etotal =-8809.107 grad(E)=35.640 E(BOND)=2293.802 E(ANGL)=2040.572 | | E(DIHE)=1530.496 E(IMPR)=229.299 E(VDW )=378.221 E(ELEC)=-15326.653 | | E(HARM)=0.000 E(CDIH)=17.130 E(NCS )=0.000 E(NOE )=28.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=479.926 E(kin)=56.777 temperature=3.944 | | Etotal =477.401 grad(E)=0.676 E(BOND)=77.348 E(ANGL)=45.949 | | E(DIHE)=62.528 E(IMPR)=16.728 E(VDW )=106.953 E(ELEC)=316.223 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=6.364 | | 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 578305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1877.014 E(kin)=7221.653 temperature=501.601 | | Etotal =-9098.667 grad(E)=34.841 E(BOND)=2200.549 E(ANGL)=2020.278 | | E(DIHE)=1450.342 E(IMPR)=231.659 E(VDW )=256.926 E(ELEC)=-15294.878 | | E(HARM)=0.000 E(CDIH)=6.728 E(NCS )=0.000 E(NOE )=29.728 | | 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)=-1865.717 E(kin)=7207.277 temperature=500.603 | | Etotal =-9072.994 grad(E)=35.203 E(BOND)=2255.570 E(ANGL)=1994.007 | | E(DIHE)=1457.115 E(IMPR)=229.738 E(VDW )=245.912 E(ELEC)=-15297.383 | | E(HARM)=0.000 E(CDIH)=15.008 E(NCS )=0.000 E(NOE )=27.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.322 E(kin)=34.630 temperature=2.405 | | Etotal =33.702 grad(E)=0.203 E(BOND)=34.357 E(ANGL)=35.128 | | E(DIHE)=12.832 E(IMPR)=5.072 E(VDW )=46.348 E(ELEC)=68.880 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=5.205 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1612.939 E(kin)=7204.165 temperature=500.387 | | Etotal =-8817.104 grad(E)=35.627 E(BOND)=2292.643 E(ANGL)=2039.161 | | E(DIHE)=1528.272 E(IMPR)=229.312 E(VDW )=374.211 E(ELEC)=-15325.766 | | E(HARM)=0.000 E(CDIH)=17.066 E(NCS )=0.000 E(NOE )=27.996 | | 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 1650 steps ----------------------- | E(kin)+E(total)=474.721 E(kin)=56.237 temperature=3.906 | | Etotal =472.320 grad(E)=0.671 E(BOND)=76.682 E(ANGL)=46.352 | | E(DIHE)=62.885 E(IMPR)=16.496 E(VDW )=108.036 E(ELEC)=311.666 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=6.335 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1820.489 E(kin)=7171.461 temperature=498.115 | | Etotal =-8991.950 grad(E)=34.850 E(BOND)=2226.845 E(ANGL)=2007.615 | | E(DIHE)=1494.102 E(IMPR)=227.450 E(VDW )=285.594 E(ELEC)=-15269.992 | | E(HARM)=0.000 E(CDIH)=14.274 E(NCS )=0.000 E(NOE )=22.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1824.623 E(kin)=7189.399 temperature=499.361 | | Etotal =-9014.022 grad(E)=35.244 E(BOND)=2262.873 E(ANGL)=2010.060 | | E(DIHE)=1476.188 E(IMPR)=227.204 E(VDW )=304.771 E(ELEC)=-15328.659 | | E(HARM)=0.000 E(CDIH)=13.666 E(NCS )=0.000 E(NOE )=19.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.576 E(kin)=42.047 temperature=2.921 | | Etotal =42.235 grad(E)=0.231 E(BOND)=45.666 E(ANGL)=25.739 | | E(DIHE)=10.074 E(IMPR)=6.233 E(VDW )=25.377 E(ELEC)=38.924 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=3.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1619.165 E(kin)=7203.731 temperature=500.356 | | Etotal =-8822.896 grad(E)=35.616 E(BOND)=2291.768 E(ANGL)=2038.305 | | E(DIHE)=1526.740 E(IMPR)=229.250 E(VDW )=372.169 E(ELEC)=-15325.851 | | E(HARM)=0.000 E(CDIH)=16.966 E(NCS )=0.000 E(NOE )=27.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=469.070 E(kin)=55.927 temperature=3.885 | | Etotal =466.566 grad(E)=0.665 E(BOND)=76.117 E(ANGL)=46.140 | | E(DIHE)=62.599 E(IMPR)=16.291 E(VDW )=107.169 E(ELEC)=307.122 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=6.426 | | 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 573909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1819.443 E(kin)=7179.988 temperature=498.707 | | Etotal =-8999.431 grad(E)=35.082 E(BOND)=2231.551 E(ANGL)=1961.088 | | E(DIHE)=1452.858 E(IMPR)=223.911 E(VDW )=358.477 E(ELEC)=-15272.424 | | E(HARM)=0.000 E(CDIH)=19.597 E(NCS )=0.000 E(NOE )=25.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1824.139 E(kin)=7199.238 temperature=500.044 | | Etotal =-9023.377 grad(E)=35.265 E(BOND)=2268.849 E(ANGL)=1990.657 | | E(DIHE)=1473.625 E(IMPR)=221.506 E(VDW )=307.997 E(ELEC)=-15330.535 | | E(HARM)=0.000 E(CDIH)=15.057 E(NCS )=0.000 E(NOE )=29.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.922 E(kin)=39.756 temperature=2.761 | | Etotal =45.711 grad(E)=0.204 E(BOND)=41.440 E(ANGL)=34.479 | | E(DIHE)=12.165 E(IMPR)=4.419 E(VDW )=24.409 E(ELEC)=31.179 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=3.854 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1625.021 E(kin)=7203.603 temperature=500.348 | | Etotal =-8828.624 grad(E)=35.606 E(BOND)=2291.113 E(ANGL)=2036.944 | | E(DIHE)=1525.223 E(IMPR)=229.029 E(VDW )=370.335 E(ELEC)=-15325.985 | | E(HARM)=0.000 E(CDIH)=16.911 E(NCS )=0.000 E(NOE )=27.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=463.606 E(kin)=55.535 temperature=3.857 | | Etotal =461.129 grad(E)=0.659 E(BOND)=75.445 E(ANGL)=46.531 | | E(DIHE)=62.363 E(IMPR)=16.125 E(VDW )=106.246 E(ELEC)=302.749 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=6.373 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1738.197 E(kin)=7160.940 temperature=497.384 | | Etotal =-8899.138 grad(E)=35.190 E(BOND)=2268.361 E(ANGL)=1988.650 | | E(DIHE)=1457.037 E(IMPR)=244.609 E(VDW )=206.896 E(ELEC)=-15118.349 | | E(HARM)=0.000 E(CDIH)=9.702 E(NCS )=0.000 E(NOE )=43.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1775.259 E(kin)=7188.115 temperature=499.272 | | Etotal =-8963.374 grad(E)=35.376 E(BOND)=2273.798 E(ANGL)=2026.451 | | E(DIHE)=1459.029 E(IMPR)=229.791 E(VDW )=229.740 E(ELEC)=-15233.429 | | E(HARM)=0.000 E(CDIH)=15.686 E(NCS )=0.000 E(NOE )=35.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.616 E(kin)=36.038 temperature=2.503 | | Etotal =41.228 grad(E)=0.170 E(BOND)=33.700 E(ANGL)=30.202 | | E(DIHE)=6.063 E(IMPR)=6.952 E(VDW )=70.762 E(ELEC)=75.155 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=7.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1629.194 E(kin)=7203.172 temperature=500.318 | | Etotal =-8832.367 grad(E)=35.599 E(BOND)=2290.632 E(ANGL)=2036.653 | | E(DIHE)=1523.384 E(IMPR)=229.050 E(VDW )=366.430 E(ELEC)=-15323.414 | | E(HARM)=0.000 E(CDIH)=16.877 E(NCS )=0.000 E(NOE )=28.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=457.802 E(kin)=55.146 temperature=3.830 | | Etotal =455.270 grad(E)=0.652 E(BOND)=74.656 E(ANGL)=46.187 | | E(DIHE)=62.454 E(IMPR)=15.942 E(VDW )=107.924 E(ELEC)=299.164 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=6.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1829.768 E(kin)=7254.079 temperature=503.854 | | Etotal =-9083.848 grad(E)=34.973 E(BOND)=2205.155 E(ANGL)=2043.029 | | E(DIHE)=1463.681 E(IMPR)=209.463 E(VDW )=244.447 E(ELEC)=-15284.852 | | E(HARM)=0.000 E(CDIH)=18.434 E(NCS )=0.000 E(NOE )=16.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1810.680 E(kin)=7211.984 temperature=500.930 | | Etotal =-9022.664 grad(E)=35.364 E(BOND)=2271.515 E(ANGL)=2003.770 | | E(DIHE)=1459.352 E(IMPR)=228.156 E(VDW )=220.693 E(ELEC)=-15252.460 | | E(HARM)=0.000 E(CDIH)=14.999 E(NCS )=0.000 E(NOE )=31.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.653 E(kin)=35.639 temperature=2.475 | | Etotal =48.150 grad(E)=0.223 E(BOND)=41.298 E(ANGL)=35.227 | | E(DIHE)=3.447 E(IMPR)=8.899 E(VDW )=24.797 E(ELEC)=56.896 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=5.640 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1634.099 E(kin)=7203.411 temperature=500.334 | | Etotal =-8837.510 grad(E)=35.593 E(BOND)=2290.115 E(ANGL)=2035.764 | | E(DIHE)=1521.653 E(IMPR)=229.026 E(VDW )=362.491 E(ELEC)=-15321.496 | | E(HARM)=0.000 E(CDIH)=16.827 E(NCS )=0.000 E(NOE )=28.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=452.596 E(kin)=54.729 temperature=3.801 | | Etotal =450.204 grad(E)=0.645 E(BOND)=74.017 E(ANGL)=46.234 | | E(DIHE)=62.476 E(IMPR)=15.794 E(VDW )=109.124 E(ELEC)=295.466 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=6.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1736.333 E(kin)=7149.235 temperature=496.571 | | Etotal =-8885.568 grad(E)=35.782 E(BOND)=2280.359 E(ANGL)=2077.428 | | E(DIHE)=1499.187 E(IMPR)=238.180 E(VDW )=214.317 E(ELEC)=-15243.245 | | E(HARM)=0.000 E(CDIH)=16.032 E(NCS )=0.000 E(NOE )=32.175 | | 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)=-1790.801 E(kin)=7186.449 temperature=499.156 | | Etotal =-8977.251 grad(E)=35.422 E(BOND)=2273.529 E(ANGL)=2031.654 | | E(DIHE)=1485.587 E(IMPR)=223.631 E(VDW )=266.582 E(ELEC)=-15299.894 | | E(HARM)=0.000 E(CDIH)=13.738 E(NCS )=0.000 E(NOE )=27.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.927 E(kin)=37.738 temperature=2.621 | | Etotal =57.802 grad(E)=0.297 E(BOND)=38.004 E(ANGL)=43.427 | | E(DIHE)=13.315 E(IMPR)=8.546 E(VDW )=17.386 E(ELEC)=31.711 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=5.860 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1638.223 E(kin)=7202.964 temperature=500.303 | | Etotal =-8841.187 grad(E)=35.588 E(BOND)=2289.679 E(ANGL)=2035.656 | | E(DIHE)=1520.704 E(IMPR)=228.884 E(VDW )=359.967 E(ELEC)=-15320.928 | | E(HARM)=0.000 E(CDIH)=16.745 E(NCS )=0.000 E(NOE )=28.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=447.357 E(kin)=54.417 temperature=3.780 | | Etotal =444.902 grad(E)=0.639 E(BOND)=73.345 E(ANGL)=46.167 | | E(DIHE)=61.956 E(IMPR)=15.670 E(VDW )=108.804 E(ELEC)=291.619 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=6.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1673.200 E(kin)=7201.775 temperature=500.221 | | Etotal =-8874.975 grad(E)=35.578 E(BOND)=2289.829 E(ANGL)=2051.594 | | E(DIHE)=1464.140 E(IMPR)=231.665 E(VDW )=242.232 E(ELEC)=-15185.195 | | E(HARM)=0.000 E(CDIH)=9.589 E(NCS )=0.000 E(NOE )=21.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1728.476 E(kin)=7191.389 temperature=499.499 | | Etotal =-8919.865 grad(E)=35.426 E(BOND)=2268.228 E(ANGL)=2029.311 | | E(DIHE)=1491.061 E(IMPR)=227.959 E(VDW )=264.401 E(ELEC)=-15240.209 | | E(HARM)=0.000 E(CDIH)=14.701 E(NCS )=0.000 E(NOE )=24.684 | | 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)=27.944 E(kin)=38.955 temperature=2.706 | | Etotal =49.993 grad(E)=0.241 E(BOND)=40.405 E(ANGL)=41.394 | | E(DIHE)=13.402 E(IMPR)=5.836 E(VDW )=36.771 E(ELEC)=52.035 | | E(HARM)=0.000 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=4.388 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-1640.537 E(kin)=7202.667 temperature=500.283 | | Etotal =-8843.205 grad(E)=35.584 E(BOND)=2289.129 E(ANGL)=2035.493 | | E(DIHE)=1519.944 E(IMPR)=228.860 E(VDW )=357.517 E(ELEC)=-15318.858 | | E(HARM)=0.000 E(CDIH)=16.693 E(NCS )=0.000 E(NOE )=28.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=441.837 E(kin)=54.107 temperature=3.758 | | Etotal =439.411 grad(E)=0.632 E(BOND)=72.766 E(ANGL)=46.062 | | E(DIHE)=61.373 E(IMPR)=15.497 E(VDW )=108.617 E(ELEC)=288.259 | | E(HARM)=0.000 E(CDIH)=4.725 E(NCS )=0.000 E(NOE )=6.498 | | 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 567953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1602.808 E(kin)=7233.781 temperature=502.444 | | Etotal =-8836.589 grad(E)=35.350 E(BOND)=2177.624 E(ANGL)=2053.846 | | E(DIHE)=1480.888 E(IMPR)=222.318 E(VDW )=173.955 E(ELEC)=-14978.721 | | E(HARM)=0.000 E(CDIH)=10.226 E(NCS )=0.000 E(NOE )=23.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1645.400 E(kin)=7190.742 temperature=499.454 | | Etotal =-8836.141 grad(E)=35.535 E(BOND)=2275.053 E(ANGL)=2051.575 | | E(DIHE)=1471.294 E(IMPR)=228.814 E(VDW )=176.195 E(ELEC)=-15078.196 | | E(HARM)=0.000 E(CDIH)=14.171 E(NCS )=0.000 E(NOE )=24.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.949 E(kin)=32.588 temperature=2.263 | | Etotal =41.885 grad(E)=0.233 E(BOND)=41.231 E(ANGL)=37.287 | | E(DIHE)=9.019 E(IMPR)=7.735 E(VDW )=46.669 E(ELEC)=75.889 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=4.949 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1640.659 E(kin)=7202.369 temperature=500.262 | | Etotal =-8843.028 grad(E)=35.583 E(BOND)=2288.777 E(ANGL)=2035.895 | | E(DIHE)=1518.728 E(IMPR)=228.859 E(VDW )=352.984 E(ELEC)=-15312.842 | | E(HARM)=0.000 E(CDIH)=16.630 E(NCS )=0.000 E(NOE )=27.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=436.298 E(kin)=53.707 temperature=3.730 | | Etotal =433.935 grad(E)=0.625 E(BOND)=72.179 E(ANGL)=45.931 | | E(DIHE)=61.092 E(IMPR)=15.351 E(VDW )=111.169 E(ELEC)=287.352 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=6.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4830 SELRPN: 0 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 velocity [A/ps] : 0.00212 -0.03135 0.00639 ang. mom. [amu A/ps] : 103120.49946 -69046.54593 128987.63842 kin. ener. [Kcal/mol] : 0.29673 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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 12550 exclusions, 4287 interactions(1-4) and 8263 GB exclusions NBONDS: found 567639 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)=-497.730 E(kin)=7243.172 temperature=503.096 | | Etotal =-7740.902 grad(E)=34.902 E(BOND)=2137.425 E(ANGL)=2113.547 | | E(DIHE)=2468.146 E(IMPR)=311.245 E(VDW )=173.955 E(ELEC)=-14978.721 | | E(HARM)=0.000 E(CDIH)=10.226 E(NCS )=0.000 E(NOE )=23.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-624.750 E(kin)=7313.486 temperature=507.980 | | Etotal =-7938.236 grad(E)=35.300 E(BOND)=2211.825 E(ANGL)=2016.736 | | E(DIHE)=2339.442 E(IMPR)=291.130 E(VDW )=234.435 E(ELEC)=-15069.268 | | E(HARM)=0.000 E(CDIH)=13.709 E(NCS )=0.000 E(NOE )=23.755 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-516.927 E(kin)=7217.971 temperature=501.346 | | Etotal =-7734.898 grad(E)=36.021 E(BOND)=2288.251 E(ANGL)=2083.318 | | E(DIHE)=2370.922 E(IMPR)=291.944 E(VDW )=172.653 E(ELEC)=-14981.368 | | E(HARM)=0.000 E(CDIH)=14.238 E(NCS )=0.000 E(NOE )=25.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.104 E(kin)=60.934 temperature=4.232 | | Etotal =87.472 grad(E)=0.538 E(BOND)=42.579 E(ANGL)=45.843 | | E(DIHE)=36.179 E(IMPR)=9.300 E(VDW )=42.982 E(ELEC)=41.540 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=4.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-829.823 E(kin)=7240.717 temperature=502.925 | | Etotal =-8070.540 grad(E)=35.450 E(BOND)=2225.039 E(ANGL)=2011.605 | | E(DIHE)=2296.609 E(IMPR)=269.191 E(VDW )=325.570 E(ELEC)=-15238.257 | | E(HARM)=0.000 E(CDIH)=11.725 E(NCS )=0.000 E(NOE )=27.977 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-703.423 E(kin)=7222.390 temperature=501.652 | | Etotal =-7925.813 grad(E)=35.870 E(BOND)=2276.316 E(ANGL)=2057.684 | | E(DIHE)=2333.935 E(IMPR)=280.125 E(VDW )=296.409 E(ELEC)=-15214.173 | | E(HARM)=0.000 E(CDIH)=14.535 E(NCS )=0.000 E(NOE )=29.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.027 E(kin)=43.219 temperature=3.002 | | Etotal =77.658 grad(E)=0.301 E(BOND)=29.996 E(ANGL)=49.155 | | E(DIHE)=18.333 E(IMPR)=11.571 E(VDW )=41.910 E(ELEC)=42.933 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=6.587 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-610.175 E(kin)=7220.181 temperature=501.499 | | Etotal =-7830.356 grad(E)=35.946 E(BOND)=2282.283 E(ANGL)=2070.501 | | E(DIHE)=2352.429 E(IMPR)=286.035 E(VDW )=234.531 E(ELEC)=-15097.770 | | E(HARM)=0.000 E(CDIH)=14.386 E(NCS )=0.000 E(NOE )=27.250 | | 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 100 steps ----------------------- | E(kin)+E(total)=106.389 E(kin)=52.870 temperature=3.672 | | Etotal =126.306 grad(E)=0.442 E(BOND)=37.309 E(ANGL)=49.226 | | E(DIHE)=34.125 E(IMPR)=12.046 E(VDW )=75.039 E(ELEC)=123.830 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=5.903 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-851.037 E(kin)=7176.534 temperature=498.467 | | Etotal =-8027.572 grad(E)=35.615 E(BOND)=2240.114 E(ANGL)=2003.883 | | E(DIHE)=2329.753 E(IMPR)=269.869 E(VDW )=332.115 E(ELEC)=-15251.585 | | E(HARM)=0.000 E(CDIH)=13.270 E(NCS )=0.000 E(NOE )=35.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-861.655 E(kin)=7200.064 temperature=500.102 | | Etotal =-8061.720 grad(E)=35.671 E(BOND)=2254.849 E(ANGL)=2035.567 | | E(DIHE)=2309.500 E(IMPR)=255.797 E(VDW )=325.507 E(ELEC)=-15285.493 | | E(HARM)=0.000 E(CDIH)=13.239 E(NCS )=0.000 E(NOE )=29.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.350 E(kin)=38.534 temperature=2.677 | | Etotal =44.597 grad(E)=0.156 E(BOND)=40.902 E(ANGL)=38.973 | | E(DIHE)=16.169 E(IMPR)=7.528 E(VDW )=10.916 E(ELEC)=25.373 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=3.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-694.002 E(kin)=7213.475 temperature=501.033 | | Etotal =-7907.477 grad(E)=35.854 E(BOND)=2273.138 E(ANGL)=2058.857 | | E(DIHE)=2338.119 E(IMPR)=275.955 E(VDW )=264.856 E(ELEC)=-15160.344 | | E(HARM)=0.000 E(CDIH)=14.004 E(NCS )=0.000 E(NOE )=27.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.942 E(kin)=49.481 temperature=3.437 | | Etotal =152.295 grad(E)=0.394 E(BOND)=40.656 E(ANGL)=48.918 | | E(DIHE)=35.679 E(IMPR)=17.855 E(VDW )=75.053 E(ELEC)=135.160 | | E(HARM)=0.000 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=5.372 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-835.339 E(kin)=7171.033 temperature=498.085 | | Etotal =-8006.372 grad(E)=35.839 E(BOND)=2214.474 E(ANGL)=2049.289 | | E(DIHE)=2284.872 E(IMPR)=273.631 E(VDW )=333.777 E(ELEC)=-15210.227 | | E(HARM)=0.000 E(CDIH)=15.093 E(NCS )=0.000 E(NOE )=32.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-864.170 E(kin)=7197.053 temperature=499.893 | | Etotal =-8061.222 grad(E)=35.682 E(BOND)=2258.472 E(ANGL)=2037.082 | | E(DIHE)=2291.573 E(IMPR)=270.695 E(VDW )=299.857 E(ELEC)=-15262.464 | | E(HARM)=0.000 E(CDIH)=13.814 E(NCS )=0.000 E(NOE )=29.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.015 E(kin)=41.691 temperature=2.896 | | Etotal =46.516 grad(E)=0.203 E(BOND)=38.042 E(ANGL)=43.471 | | E(DIHE)=15.172 E(IMPR)=4.413 E(VDW )=18.600 E(ELEC)=23.610 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=2.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-736.544 E(kin)=7209.370 temperature=500.748 | | Etotal =-7945.913 grad(E)=35.811 E(BOND)=2269.472 E(ANGL)=2053.413 | | E(DIHE)=2326.483 E(IMPR)=274.640 E(VDW )=273.607 E(ELEC)=-15185.874 | | E(HARM)=0.000 E(CDIH)=13.956 E(NCS )=0.000 E(NOE )=28.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.327 E(kin)=48.181 temperature=3.347 | | Etotal =149.561 grad(E)=0.364 E(BOND)=40.519 E(ANGL)=48.539 | | E(DIHE)=37.664 E(IMPR)=15.785 E(VDW )=67.386 E(ELEC)=125.682 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=4.905 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 velocity [A/ps] : -0.01598 0.04459 -0.03606 ang. mom. [amu A/ps] : 248557.64621 -26769.64604-130255.31905 kin. ener. [Kcal/mol] : 1.02276 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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)=-1084.857 E(kin)=6796.826 temperature=472.094 | | Etotal =-7881.683 grad(E)=35.332 E(BOND)=2170.575 E(ANGL)=2108.425 | | E(DIHE)=2284.872 E(IMPR)=383.083 E(VDW )=333.777 E(ELEC)=-15210.227 | | E(HARM)=0.000 E(CDIH)=15.093 E(NCS )=0.000 E(NOE )=32.720 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1395.897 E(kin)=6835.153 temperature=474.756 | | Etotal =-8231.050 grad(E)=34.970 E(BOND)=2154.917 E(ANGL)=1975.455 | | E(DIHE)=2311.287 E(IMPR)=305.204 E(VDW )=198.370 E(ELEC)=-15220.997 | | E(HARM)=0.000 E(CDIH)=13.368 E(NCS )=0.000 E(NOE )=31.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1223.267 E(kin)=6877.889 temperature=477.724 | | Etotal =-8101.157 grad(E)=35.323 E(BOND)=2234.147 E(ANGL)=2010.193 | | E(DIHE)=2285.018 E(IMPR)=333.121 E(VDW )=241.360 E(ELEC)=-15249.892 | | E(HARM)=0.000 E(CDIH)=13.261 E(NCS )=0.000 E(NOE )=31.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.314 E(kin)=49.906 temperature=3.466 | | Etotal =129.785 grad(E)=0.313 E(BOND)=46.384 E(ANGL)=52.022 | | E(DIHE)=9.104 E(IMPR)=24.090 E(VDW )=56.685 E(ELEC)=35.295 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=3.201 | | 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 571054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1642.934 E(kin)=6789.377 temperature=471.576 | | Etotal =-8432.311 grad(E)=35.076 E(BOND)=2211.139 E(ANGL)=1999.695 | | E(DIHE)=2289.074 E(IMPR)=331.473 E(VDW )=395.459 E(ELEC)=-15694.174 | | E(HARM)=0.000 E(CDIH)=11.533 E(NCS )=0.000 E(NOE )=23.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1492.311 E(kin)=6868.781 temperature=477.091 | | Etotal =-8361.091 grad(E)=34.948 E(BOND)=2199.082 E(ANGL)=1942.739 | | E(DIHE)=2298.669 E(IMPR)=299.871 E(VDW )=262.204 E(ELEC)=-15406.760 | | E(HARM)=0.000 E(CDIH)=13.494 E(NCS )=0.000 E(NOE )=29.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.755 E(kin)=47.414 temperature=3.293 | | Etotal =99.007 grad(E)=0.208 E(BOND)=36.427 E(ANGL)=30.436 | | E(DIHE)=9.534 E(IMPR)=9.770 E(VDW )=95.941 E(ELEC)=172.939 | | E(HARM)=0.000 E(CDIH)=3.709 E(NCS )=0.000 E(NOE )=4.192 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1357.789 E(kin)=6873.335 temperature=477.408 | | Etotal =-8231.124 grad(E)=35.136 E(BOND)=2216.614 E(ANGL)=1976.466 | | E(DIHE)=2291.843 E(IMPR)=316.496 E(VDW )=251.782 E(ELEC)=-15328.326 | | E(HARM)=0.000 E(CDIH)=13.377 E(NCS )=0.000 E(NOE )=30.622 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.582 E(kin)=48.889 temperature=3.396 | | Etotal =173.824 grad(E)=0.325 E(BOND)=45.239 E(ANGL)=54.349 | | E(DIHE)=11.554 E(IMPR)=24.785 E(VDW )=79.483 E(ELEC)=147.407 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=3.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1562.056 E(kin)=6873.894 temperature=477.447 | | Etotal =-8435.950 grad(E)=34.775 E(BOND)=2115.949 E(ANGL)=1998.975 | | E(DIHE)=2320.926 E(IMPR)=302.302 E(VDW )=329.765 E(ELEC)=-15542.137 | | E(HARM)=0.000 E(CDIH)=13.101 E(NCS )=0.000 E(NOE )=25.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1603.632 E(kin)=6830.206 temperature=474.412 | | Etotal =-8433.838 grad(E)=34.788 E(BOND)=2186.845 E(ANGL)=1966.951 | | E(DIHE)=2304.734 E(IMPR)=307.135 E(VDW )=304.486 E(ELEC)=-15541.008 | | E(HARM)=0.000 E(CDIH)=10.185 E(NCS )=0.000 E(NOE )=26.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.976 E(kin)=45.889 temperature=3.187 | | Etotal =69.988 grad(E)=0.180 E(BOND)=32.643 E(ANGL)=46.713 | | E(DIHE)=14.789 E(IMPR)=8.704 E(VDW )=40.770 E(ELEC)=60.666 | | E(HARM)=0.000 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=3.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1439.737 E(kin)=6858.959 temperature=476.409 | | Etotal =-8298.695 grad(E)=35.020 E(BOND)=2206.691 E(ANGL)=1973.294 | | E(DIHE)=2296.140 E(IMPR)=313.376 E(VDW )=269.350 E(ELEC)=-15399.220 | | E(HARM)=0.000 E(CDIH)=12.313 E(NCS )=0.000 E(NOE )=29.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=183.535 E(kin)=52.045 temperature=3.615 | | Etotal =175.806 grad(E)=0.329 E(BOND)=43.778 E(ANGL)=52.122 | | E(DIHE)=14.100 E(IMPR)=21.313 E(VDW )=73.369 E(ELEC)=160.513 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=4.157 | | 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 573441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1546.927 E(kin)=6861.409 temperature=476.579 | | Etotal =-8408.336 grad(E)=35.086 E(BOND)=2243.398 E(ANGL)=1905.185 | | E(DIHE)=2317.265 E(IMPR)=285.054 E(VDW )=219.315 E(ELEC)=-15424.163 | | E(HARM)=0.000 E(CDIH)=12.801 E(NCS )=0.000 E(NOE )=32.808 | | 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)=-1565.276 E(kin)=6837.464 temperature=474.916 | | Etotal =-8402.740 grad(E)=34.838 E(BOND)=2192.847 E(ANGL)=1942.332 | | E(DIHE)=2321.581 E(IMPR)=292.285 E(VDW )=303.679 E(ELEC)=-15495.152 | | E(HARM)=0.000 E(CDIH)=11.901 E(NCS )=0.000 E(NOE )=27.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.752 E(kin)=43.542 temperature=3.024 | | Etotal =46.930 grad(E)=0.234 E(BOND)=42.490 E(ANGL)=27.377 | | E(DIHE)=4.819 E(IMPR)=7.997 E(VDW )=38.529 E(ELEC)=59.608 | | E(HARM)=0.000 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=2.473 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1471.121 E(kin)=6853.585 temperature=476.036 | | Etotal =-8324.706 grad(E)=34.974 E(BOND)=2203.230 E(ANGL)=1965.554 | | E(DIHE)=2302.500 E(IMPR)=308.103 E(VDW )=277.933 E(ELEC)=-15423.203 | | E(HARM)=0.000 E(CDIH)=12.210 E(NCS )=0.000 E(NOE )=28.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.404 E(kin)=50.913 temperature=3.536 | | Etotal =160.503 grad(E)=0.318 E(BOND)=43.871 E(ANGL)=49.037 | | E(DIHE)=16.622 E(IMPR)=20.978 E(VDW )=68.040 E(ELEC)=148.112 | | E(HARM)=0.000 E(CDIH)=3.709 E(NCS )=0.000 E(NOE )=3.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 velocity [A/ps] : -0.01165 0.07860 -0.02452 ang. mom. [amu A/ps] : 140355.51301 5884.61486 227563.33839 kin. ener. [Kcal/mol] : 1.99569 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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)=-1800.553 E(kin)=6487.832 temperature=450.632 | | Etotal =-8288.385 grad(E)=34.626 E(BOND)=2197.231 E(ANGL)=1957.282 | | E(DIHE)=2317.265 E(IMPR)=399.075 E(VDW )=219.315 E(ELEC)=-15424.163 | | E(HARM)=0.000 E(CDIH)=12.801 E(NCS )=0.000 E(NOE )=32.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2154.608 E(kin)=6512.936 temperature=452.375 | | Etotal =-8667.544 grad(E)=33.995 E(BOND)=2119.782 E(ANGL)=1844.572 | | E(DIHE)=2308.022 E(IMPR)=335.788 E(VDW )=261.553 E(ELEC)=-15569.855 | | E(HARM)=0.000 E(CDIH)=11.578 E(NCS )=0.000 E(NOE )=21.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2039.770 E(kin)=6522.470 temperature=453.037 | | Etotal =-8562.240 grad(E)=34.022 E(BOND)=2142.161 E(ANGL)=1848.958 | | E(DIHE)=2324.327 E(IMPR)=361.191 E(VDW )=229.596 E(ELEC)=-15502.668 | | E(HARM)=0.000 E(CDIH)=11.221 E(NCS )=0.000 E(NOE )=22.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.495 E(kin)=45.518 temperature=3.162 | | Etotal =95.810 grad(E)=0.232 E(BOND)=48.215 E(ANGL)=40.277 | | E(DIHE)=6.669 E(IMPR)=14.511 E(VDW )=32.057 E(ELEC)=45.056 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=2.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2292.435 E(kin)=6466.992 temperature=449.184 | | Etotal =-8759.427 grad(E)=33.929 E(BOND)=2156.882 E(ANGL)=1815.258 | | E(DIHE)=2283.880 E(IMPR)=348.551 E(VDW )=277.776 E(ELEC)=-15677.985 | | E(HARM)=0.000 E(CDIH)=15.349 E(NCS )=0.000 E(NOE )=20.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2244.581 E(kin)=6494.970 temperature=451.127 | | Etotal =-8739.551 grad(E)=33.796 E(BOND)=2110.519 E(ANGL)=1828.094 | | E(DIHE)=2296.625 E(IMPR)=339.317 E(VDW )=257.695 E(ELEC)=-15605.322 | | E(HARM)=0.000 E(CDIH)=12.577 E(NCS )=0.000 E(NOE )=20.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.408 E(kin)=37.485 temperature=2.604 | | Etotal =51.806 grad(E)=0.238 E(BOND)=32.974 E(ANGL)=35.480 | | E(DIHE)=6.902 E(IMPR)=10.385 E(VDW )=29.458 E(ELEC)=34.862 | | E(HARM)=0.000 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=1.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2142.176 E(kin)=6508.720 temperature=452.082 | | Etotal =-8650.896 grad(E)=33.909 E(BOND)=2126.340 E(ANGL)=1838.526 | | E(DIHE)=2310.476 E(IMPR)=350.254 E(VDW )=243.645 E(ELEC)=-15553.995 | | E(HARM)=0.000 E(CDIH)=11.899 E(NCS )=0.000 E(NOE )=21.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.841 E(kin)=43.904 temperature=3.049 | | Etotal =117.437 grad(E)=0.261 E(BOND)=44.230 E(ANGL)=39.362 | | E(DIHE)=15.424 E(IMPR)=16.699 E(VDW )=33.839 E(ELEC)=65.247 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=2.477 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2342.889 E(kin)=6484.541 temperature=450.403 | | Etotal =-8827.430 grad(E)=33.710 E(BOND)=2133.044 E(ANGL)=1778.617 | | E(DIHE)=2314.036 E(IMPR)=329.030 E(VDW )=343.191 E(ELEC)=-15770.759 | | E(HARM)=0.000 E(CDIH)=12.023 E(NCS )=0.000 E(NOE )=33.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2331.932 E(kin)=6484.282 temperature=450.385 | | Etotal =-8816.214 grad(E)=33.773 E(BOND)=2123.676 E(ANGL)=1799.398 | | E(DIHE)=2294.907 E(IMPR)=327.256 E(VDW )=353.161 E(ELEC)=-15753.492 | | E(HARM)=0.000 E(CDIH)=10.530 E(NCS )=0.000 E(NOE )=28.350 | | 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)=28.604 E(kin)=41.837 temperature=2.906 | | Etotal =47.147 grad(E)=0.234 E(BOND)=40.715 E(ANGL)=30.496 | | E(DIHE)=13.145 E(IMPR)=9.726 E(VDW )=30.382 E(ELEC)=58.415 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=4.293 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2205.428 E(kin)=6500.574 temperature=451.517 | | Etotal =-8706.002 grad(E)=33.864 E(BOND)=2125.452 E(ANGL)=1825.483 | | E(DIHE)=2305.286 E(IMPR)=342.588 E(VDW )=280.151 E(ELEC)=-15620.494 | | E(HARM)=0.000 E(CDIH)=11.443 E(NCS )=0.000 E(NOE )=24.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.186 E(kin)=44.735 temperature=3.107 | | Etotal =126.525 grad(E)=0.260 E(BOND)=43.108 E(ANGL)=41.026 | | E(DIHE)=16.434 E(IMPR)=18.302 E(VDW )=61.126 E(ELEC)=113.224 | | E(HARM)=0.000 E(CDIH)=3.070 E(NCS )=0.000 E(NOE )=4.394 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2370.393 E(kin)=6473.469 temperature=449.634 | | Etotal =-8843.862 grad(E)=33.435 E(BOND)=2135.147 E(ANGL)=1769.823 | | E(DIHE)=2302.962 E(IMPR)=320.254 E(VDW )=269.841 E(ELEC)=-15688.910 | | E(HARM)=0.000 E(CDIH)=16.919 E(NCS )=0.000 E(NOE )=30.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2326.429 E(kin)=6482.510 temperature=450.262 | | Etotal =-8808.940 grad(E)=33.762 E(BOND)=2128.194 E(ANGL)=1802.495 | | E(DIHE)=2299.122 E(IMPR)=329.350 E(VDW )=350.169 E(ELEC)=-15755.472 | | E(HARM)=0.000 E(CDIH)=12.917 E(NCS )=0.000 E(NOE )=24.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.050 E(kin)=41.396 temperature=2.875 | | Etotal =46.621 grad(E)=0.253 E(BOND)=33.785 E(ANGL)=37.967 | | E(DIHE)=12.301 E(IMPR)=12.238 E(VDW )=35.889 E(ELEC)=36.151 | | E(HARM)=0.000 E(CDIH)=3.328 E(NCS )=0.000 E(NOE )=4.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2235.678 E(kin)=6496.058 temperature=451.203 | | Etotal =-8731.736 grad(E)=33.838 E(BOND)=2126.137 E(ANGL)=1819.736 | | E(DIHE)=2303.745 E(IMPR)=339.278 E(VDW )=297.655 E(ELEC)=-15654.239 | | E(HARM)=0.000 E(CDIH)=11.811 E(NCS )=0.000 E(NOE )=24.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.273 E(kin)=44.615 temperature=3.099 | | Etotal =120.568 grad(E)=0.262 E(BOND)=40.994 E(ANGL)=41.494 | | E(DIHE)=15.732 E(IMPR)=17.931 E(VDW )=63.589 E(ELEC)=115.575 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=4.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 velocity [A/ps] : 0.09551 0.01714 -0.03634 ang. mom. [amu A/ps] : 33059.95479-131278.09706-163661.98940 kin. ener. [Kcal/mol] : 3.09874 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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)=-2616.086 E(kin)=6085.713 temperature=422.701 | | Etotal =-8701.799 grad(E)=33.091 E(BOND)=2095.607 E(ANGL)=1823.323 | | E(DIHE)=2302.962 E(IMPR)=448.355 E(VDW )=269.841 E(ELEC)=-15688.910 | | E(HARM)=0.000 E(CDIH)=16.919 E(NCS )=0.000 E(NOE )=30.102 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2936.592 E(kin)=6204.379 temperature=430.943 | | Etotal =-9140.971 grad(E)=32.634 E(BOND)=2075.196 E(ANGL)=1735.299 | | E(DIHE)=2303.847 E(IMPR)=347.654 E(VDW )=307.422 E(ELEC)=-15943.666 | | E(HARM)=0.000 E(CDIH)=8.782 E(NCS )=0.000 E(NOE )=24.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2792.420 E(kin)=6161.122 temperature=427.939 | | Etotal =-8953.542 grad(E)=33.089 E(BOND)=2074.817 E(ANGL)=1790.914 | | E(DIHE)=2296.504 E(IMPR)=365.285 E(VDW )=292.226 E(ELEC)=-15812.876 | | E(HARM)=0.000 E(CDIH)=12.571 E(NCS )=0.000 E(NOE )=27.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.181 E(kin)=46.546 temperature=3.233 | | Etotal =120.741 grad(E)=0.305 E(BOND)=48.051 E(ANGL)=29.670 | | E(DIHE)=9.411 E(IMPR)=28.007 E(VDW )=16.814 E(ELEC)=73.064 | | E(HARM)=0.000 E(CDIH)=3.406 E(NCS )=0.000 E(NOE )=5.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3107.658 E(kin)=6155.055 temperature=427.518 | | Etotal =-9262.713 grad(E)=32.423 E(BOND)=2035.924 E(ANGL)=1768.281 | | E(DIHE)=2300.641 E(IMPR)=359.625 E(VDW )=464.311 E(ELEC)=-16232.718 | | E(HARM)=0.000 E(CDIH)=14.216 E(NCS )=0.000 E(NOE )=27.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3068.417 E(kin)=6138.665 temperature=426.379 | | Etotal =-9207.083 grad(E)=32.705 E(BOND)=2040.455 E(ANGL)=1737.628 | | E(DIHE)=2280.400 E(IMPR)=353.465 E(VDW )=418.846 E(ELEC)=-16075.355 | | E(HARM)=0.000 E(CDIH)=11.191 E(NCS )=0.000 E(NOE )=26.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.290 E(kin)=33.931 temperature=2.357 | | Etotal =43.654 grad(E)=0.129 E(BOND)=40.226 E(ANGL)=30.669 | | E(DIHE)=14.319 E(IMPR)=12.254 E(VDW )=79.881 E(ELEC)=84.600 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=5.091 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2930.419 E(kin)=6149.893 temperature=427.159 | | Etotal =-9080.312 grad(E)=32.897 E(BOND)=2057.636 E(ANGL)=1764.271 | | E(DIHE)=2288.452 E(IMPR)=359.375 E(VDW )=355.536 E(ELEC)=-15944.116 | | E(HARM)=0.000 E(CDIH)=11.881 E(NCS )=0.000 E(NOE )=26.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.074 E(kin)=42.249 temperature=2.935 | | Etotal =155.926 grad(E)=0.303 E(BOND)=47.526 E(ANGL)=40.253 | | E(DIHE)=14.548 E(IMPR)=22.410 E(VDW )=85.674 E(ELEC)=153.204 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=5.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3226.768 E(kin)=6107.906 temperature=424.243 | | Etotal =-9334.675 grad(E)=32.214 E(BOND)=2045.538 E(ANGL)=1781.867 | | E(DIHE)=2290.965 E(IMPR)=355.222 E(VDW )=437.808 E(ELEC)=-16279.099 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=27.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3180.585 E(kin)=6131.612 temperature=425.889 | | Etotal =-9312.196 grad(E)=32.557 E(BOND)=2025.750 E(ANGL)=1731.762 | | E(DIHE)=2297.042 E(IMPR)=353.466 E(VDW )=380.860 E(ELEC)=-16137.959 | | E(HARM)=0.000 E(CDIH)=10.635 E(NCS )=0.000 E(NOE )=26.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.433 E(kin)=32.367 temperature=2.248 | | Etotal =57.822 grad(E)=0.233 E(BOND)=36.541 E(ANGL)=24.972 | | E(DIHE)=12.306 E(IMPR)=7.266 E(VDW )=48.271 E(ELEC)=44.736 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=3.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3013.807 E(kin)=6143.800 temperature=426.736 | | Etotal =-9157.607 grad(E)=32.784 E(BOND)=2047.007 E(ANGL)=1753.435 | | E(DIHE)=2291.315 E(IMPR)=357.405 E(VDW )=363.977 E(ELEC)=-16008.730 | | E(HARM)=0.000 E(CDIH)=11.466 E(NCS )=0.000 E(NOE )=26.518 | | 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 150 steps ----------------------- | E(kin)+E(total)=182.335 E(kin)=40.168 temperature=2.790 | | Etotal =171.090 grad(E)=0.324 E(BOND)=46.656 E(ANGL)=39.025 | | E(DIHE)=14.421 E(IMPR)=18.978 E(VDW )=76.240 E(ELEC)=157.050 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=4.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3201.615 E(kin)=6096.975 temperature=423.483 | | Etotal =-9298.590 grad(E)=32.434 E(BOND)=2046.600 E(ANGL)=1755.711 | | E(DIHE)=2313.839 E(IMPR)=360.133 E(VDW )=420.817 E(ELEC)=-16231.028 | | E(HARM)=0.000 E(CDIH)=13.711 E(NCS )=0.000 E(NOE )=21.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3208.988 E(kin)=6115.929 temperature=424.800 | | Etotal =-9324.917 grad(E)=32.473 E(BOND)=2020.338 E(ANGL)=1736.504 | | E(DIHE)=2309.085 E(IMPR)=347.972 E(VDW )=403.394 E(ELEC)=-16178.311 | | E(HARM)=0.000 E(CDIH)=11.657 E(NCS )=0.000 E(NOE )=24.444 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.210 E(kin)=27.069 temperature=1.880 | | Etotal =27.317 grad(E)=0.193 E(BOND)=37.119 E(ANGL)=31.576 | | E(DIHE)=9.290 E(IMPR)=9.897 E(VDW )=22.326 E(ELEC)=36.140 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=2.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3062.602 E(kin)=6136.832 temperature=426.252 | | Etotal =-9199.434 grad(E)=32.706 E(BOND)=2040.340 E(ANGL)=1749.202 | | E(DIHE)=2295.758 E(IMPR)=355.047 E(VDW )=373.831 E(ELEC)=-16051.125 | | E(HARM)=0.000 E(CDIH)=11.514 E(NCS )=0.000 E(NOE )=25.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.138 E(kin)=39.229 temperature=2.725 | | Etotal =165.497 grad(E)=0.326 E(BOND)=45.939 E(ANGL)=38.016 | | E(DIHE)=15.387 E(IMPR)=17.643 E(VDW )=69.104 E(ELEC)=155.619 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=4.439 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 velocity [A/ps] : -0.04388 -0.00541 0.02647 ang. mom. [amu A/ps] : 223483.23315 -74111.52315-229573.31879 kin. ener. [Kcal/mol] : 0.76638 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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)=-3342.904 E(kin)=5797.718 temperature=402.698 | | Etotal =-9140.622 grad(E)=32.180 E(BOND)=2007.592 E(ANGL)=1808.633 | | E(DIHE)=2313.839 E(IMPR)=504.187 E(VDW )=420.817 E(ELEC)=-16231.028 | | E(HARM)=0.000 E(CDIH)=13.711 E(NCS )=0.000 E(NOE )=21.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3774.214 E(kin)=5784.464 temperature=401.777 | | Etotal =-9558.678 grad(E)=31.213 E(BOND)=1942.973 E(ANGL)=1636.623 | | E(DIHE)=2297.767 E(IMPR)=373.281 E(VDW )=359.843 E(ELEC)=-16203.151 | | E(HARM)=0.000 E(CDIH)=9.224 E(NCS )=0.000 E(NOE )=24.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3666.025 E(kin)=5810.727 temperature=403.601 | | Etotal =-9476.752 grad(E)=31.520 E(BOND)=1965.339 E(ANGL)=1671.273 | | E(DIHE)=2303.755 E(IMPR)=400.694 E(VDW )=380.789 E(ELEC)=-16237.670 | | E(HARM)=0.000 E(CDIH)=13.229 E(NCS )=0.000 E(NOE )=25.838 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.005 E(kin)=61.412 temperature=4.266 | | Etotal =108.617 grad(E)=0.262 E(BOND)=35.085 E(ANGL)=39.754 | | E(DIHE)=9.024 E(IMPR)=34.369 E(VDW )=31.322 E(ELEC)=64.656 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=4.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3818.909 E(kin)=5782.555 temperature=401.644 | | Etotal =-9601.464 grad(E)=31.306 E(BOND)=1969.197 E(ANGL)=1685.797 | | E(DIHE)=2273.170 E(IMPR)=373.159 E(VDW )=362.213 E(ELEC)=-16311.988 | | E(HARM)=0.000 E(CDIH)=13.036 E(NCS )=0.000 E(NOE )=33.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3798.731 E(kin)=5765.659 temperature=400.471 | | Etotal =-9564.391 grad(E)=31.293 E(BOND)=1940.860 E(ANGL)=1663.817 | | E(DIHE)=2289.338 E(IMPR)=372.541 E(VDW )=378.895 E(ELEC)=-16243.120 | | E(HARM)=0.000 E(CDIH)=11.466 E(NCS )=0.000 E(NOE )=21.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.298 E(kin)=33.699 temperature=2.341 | | Etotal =40.395 grad(E)=0.201 E(BOND)=33.221 E(ANGL)=21.810 | | E(DIHE)=4.904 E(IMPR)=9.027 E(VDW )=34.285 E(ELEC)=60.294 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=3.577 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3732.378 E(kin)=5788.193 temperature=402.036 | | Etotal =-9520.571 grad(E)=31.406 E(BOND)=1953.099 E(ANGL)=1667.545 | | E(DIHE)=2296.547 E(IMPR)=386.617 E(VDW )=379.842 E(ELEC)=-16240.395 | | E(HARM)=0.000 E(CDIH)=12.348 E(NCS )=0.000 E(NOE )=23.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.262 E(kin)=54.418 temperature=3.780 | | Etotal =92.924 grad(E)=0.260 E(BOND)=36.292 E(ANGL)=32.279 | | E(DIHE)=10.233 E(IMPR)=28.801 E(VDW )=32.851 E(ELEC)=62.572 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=4.664 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4009.404 E(kin)=5764.918 temperature=400.419 | | Etotal =-9774.322 grad(E)=30.674 E(BOND)=1927.674 E(ANGL)=1581.762 | | E(DIHE)=2288.509 E(IMPR)=355.513 E(VDW )=430.414 E(ELEC)=-16401.288 | | E(HARM)=0.000 E(CDIH)=10.767 E(NCS )=0.000 E(NOE )=32.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3938.220 E(kin)=5780.748 temperature=401.519 | | Etotal =-9718.967 grad(E)=31.040 E(BOND)=1921.834 E(ANGL)=1632.294 | | E(DIHE)=2278.925 E(IMPR)=366.792 E(VDW )=371.629 E(ELEC)=-16329.771 | | E(HARM)=0.000 E(CDIH)=8.644 E(NCS )=0.000 E(NOE )=30.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.887 E(kin)=39.392 temperature=2.736 | | Etotal =61.003 grad(E)=0.259 E(BOND)=33.969 E(ANGL)=28.512 | | E(DIHE)=9.429 E(IMPR)=18.605 E(VDW )=20.333 E(ELEC)=40.681 | | E(HARM)=0.000 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=4.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3800.992 E(kin)=5785.711 temperature=401.864 | | Etotal =-9586.703 grad(E)=31.284 E(BOND)=1942.678 E(ANGL)=1655.795 | | E(DIHE)=2290.673 E(IMPR)=380.009 E(VDW )=377.104 E(ELEC)=-16270.187 | | E(HARM)=0.000 E(CDIH)=11.113 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 150 steps ----------------------- | E(kin)+E(total)=143.307 E(kin)=50.038 temperature=3.476 | | Etotal =125.475 grad(E)=0.312 E(BOND)=38.470 E(ANGL)=35.238 | | E(DIHE)=12.979 E(IMPR)=27.490 E(VDW )=29.534 E(ELEC)=70.263 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=5.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4022.658 E(kin)=5776.241 temperature=401.206 | | Etotal =-9798.898 grad(E)=30.627 E(BOND)=1909.949 E(ANGL)=1607.783 | | E(DIHE)=2284.390 E(IMPR)=379.147 E(VDW )=418.580 E(ELEC)=-16431.133 | | E(HARM)=0.000 E(CDIH)=8.759 E(NCS )=0.000 E(NOE )=23.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3967.557 E(kin)=5760.684 temperature=400.125 | | Etotal =-9728.241 grad(E)=31.000 E(BOND)=1922.627 E(ANGL)=1631.675 | | E(DIHE)=2291.349 E(IMPR)=349.394 E(VDW )=439.376 E(ELEC)=-16398.639 | | E(HARM)=0.000 E(CDIH)=10.740 E(NCS )=0.000 E(NOE )=25.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.112 E(kin)=37.815 temperature=2.627 | | Etotal =43.706 grad(E)=0.257 E(BOND)=36.174 E(ANGL)=35.837 | | E(DIHE)=7.225 E(IMPR)=16.676 E(VDW )=16.561 E(ELEC)=48.488 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=2.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3842.633 E(kin)=5779.455 temperature=401.429 | | Etotal =-9622.088 grad(E)=31.213 E(BOND)=1937.665 E(ANGL)=1649.765 | | E(DIHE)=2290.842 E(IMPR)=372.355 E(VDW )=392.672 E(ELEC)=-16302.300 | | E(HARM)=0.000 E(CDIH)=11.020 E(NCS )=0.000 E(NOE )=25.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.968 E(kin)=48.505 temperature=3.369 | | Etotal =126.656 grad(E)=0.323 E(BOND)=38.890 E(ANGL)=36.898 | | E(DIHE)=11.810 E(IMPR)=28.497 E(VDW )=38.077 E(ELEC)=85.932 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=5.064 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 velocity [A/ps] : -0.05974 0.07111 0.01966 ang. mom. [amu A/ps] : 132468.59008 14690.18091-103322.24135 kin. ener. [Kcal/mol] : 2.60086 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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)=-4176.280 E(kin)=5453.913 temperature=378.818 | | Etotal =-9630.192 grad(E)=30.512 E(BOND)=1875.702 E(ANGL)=1659.077 | | E(DIHE)=2284.390 E(IMPR)=530.806 E(VDW )=418.580 E(ELEC)=-16431.133 | | E(HARM)=0.000 E(CDIH)=8.759 E(NCS )=0.000 E(NOE )=23.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4628.075 E(kin)=5457.571 temperature=379.072 | | Etotal =-10085.646 grad(E)=29.782 E(BOND)=1841.827 E(ANGL)=1544.254 | | E(DIHE)=2310.039 E(IMPR)=346.003 E(VDW )=403.314 E(ELEC)=-16567.069 | | E(HARM)=0.000 E(CDIH)=3.406 E(NCS )=0.000 E(NOE )=32.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4442.154 E(kin)=5454.162 temperature=378.835 | | Etotal =-9896.316 grad(E)=30.304 E(BOND)=1858.705 E(ANGL)=1584.085 | | E(DIHE)=2301.889 E(IMPR)=396.739 E(VDW )=388.802 E(ELEC)=-16461.844 | | E(HARM)=0.000 E(CDIH)=9.729 E(NCS )=0.000 E(NOE )=25.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.901 E(kin)=42.020 temperature=2.919 | | Etotal =124.109 grad(E)=0.322 E(BOND)=33.577 E(ANGL)=38.699 | | E(DIHE)=9.393 E(IMPR)=42.725 E(VDW )=14.105 E(ELEC)=66.287 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=4.889 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4705.294 E(kin)=5364.587 temperature=372.613 | | Etotal =-10069.881 grad(E)=30.231 E(BOND)=1843.440 E(ANGL)=1573.241 | | E(DIHE)=2285.191 E(IMPR)=379.526 E(VDW )=418.418 E(ELEC)=-16599.437 | | E(HARM)=0.000 E(CDIH)=9.140 E(NCS )=0.000 E(NOE )=20.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4657.088 E(kin)=5407.464 temperature=375.591 | | Etotal =-10064.552 grad(E)=29.988 E(BOND)=1826.793 E(ANGL)=1554.245 | | E(DIHE)=2298.509 E(IMPR)=374.189 E(VDW )=406.469 E(ELEC)=-16563.590 | | E(HARM)=0.000 E(CDIH)=9.422 E(NCS )=0.000 E(NOE )=29.410 | | 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)=35.745 E(kin)=48.689 temperature=3.382 | | Etotal =60.248 grad(E)=0.421 E(BOND)=35.882 E(ANGL)=31.682 | | E(DIHE)=12.452 E(IMPR)=13.866 E(VDW )=9.657 E(ELEC)=40.063 | | E(HARM)=0.000 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=4.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4549.621 E(kin)=5430.813 temperature=377.213 | | Etotal =-9980.434 grad(E)=30.146 E(BOND)=1842.749 E(ANGL)=1569.165 | | E(DIHE)=2300.199 E(IMPR)=385.464 E(VDW )=397.636 E(ELEC)=-16512.717 | | E(HARM)=0.000 E(CDIH)=9.576 E(NCS )=0.000 E(NOE )=27.495 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.830 E(kin)=51.121 temperature=3.551 | | Etotal =128.811 grad(E)=0.407 E(BOND)=38.237 E(ANGL)=38.383 | | E(DIHE)=11.158 E(IMPR)=33.704 E(VDW )=14.971 E(ELEC)=74.750 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=5.065 | | 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 584711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4775.427 E(kin)=5370.228 temperature=373.005 | | Etotal =-10145.656 grad(E)=30.102 E(BOND)=1822.734 E(ANGL)=1569.557 | | E(DIHE)=2304.026 E(IMPR)=358.795 E(VDW )=467.775 E(ELEC)=-16704.576 | | E(HARM)=0.000 E(CDIH)=8.673 E(NCS )=0.000 E(NOE )=27.360 | | 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)=-4727.696 E(kin)=5408.578 temperature=375.669 | | Etotal =-10136.275 grad(E)=29.902 E(BOND)=1818.567 E(ANGL)=1567.278 | | E(DIHE)=2301.202 E(IMPR)=379.965 E(VDW )=417.098 E(ELEC)=-16653.720 | | E(HARM)=0.000 E(CDIH)=12.178 E(NCS )=0.000 E(NOE )=21.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.587 E(kin)=40.276 temperature=2.797 | | Etotal =55.560 grad(E)=0.375 E(BOND)=24.728 E(ANGL)=30.702 | | E(DIHE)=5.922 E(IMPR)=10.850 E(VDW )=17.406 E(ELEC)=48.898 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=2.802 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4608.979 E(kin)=5423.402 temperature=376.698 | | Etotal =-10032.381 grad(E)=30.065 E(BOND)=1834.688 E(ANGL)=1568.536 | | E(DIHE)=2300.533 E(IMPR)=383.631 E(VDW )=404.123 E(ELEC)=-16559.718 | | E(HARM)=0.000 E(CDIH)=10.443 E(NCS )=0.000 E(NOE )=25.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.870 E(kin)=48.916 temperature=3.398 | | Etotal =132.240 grad(E)=0.413 E(BOND)=36.173 E(ANGL)=36.016 | | E(DIHE)=9.742 E(IMPR)=28.342 E(VDW )=18.292 E(ELEC)=94.553 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=5.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4841.918 E(kin)=5412.827 temperature=375.964 | | Etotal =-10254.745 grad(E)=29.586 E(BOND)=1817.281 E(ANGL)=1523.233 | | E(DIHE)=2313.209 E(IMPR)=368.026 E(VDW )=509.603 E(ELEC)=-16811.174 | | E(HARM)=0.000 E(CDIH)=8.855 E(NCS )=0.000 E(NOE )=16.223 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4802.966 E(kin)=5407.692 temperature=375.607 | | Etotal =-10210.658 grad(E)=29.761 E(BOND)=1822.664 E(ANGL)=1537.241 | | E(DIHE)=2308.203 E(IMPR)=344.907 E(VDW )=518.690 E(ELEC)=-16779.401 | | E(HARM)=0.000 E(CDIH)=10.496 E(NCS )=0.000 E(NOE )=26.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.985 E(kin)=37.531 temperature=2.607 | | Etotal =52.046 grad(E)=0.347 E(BOND)=27.750 E(ANGL)=39.731 | | E(DIHE)=7.542 E(IMPR)=10.072 E(VDW )=34.838 E(ELEC)=53.004 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=4.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4657.476 E(kin)=5419.474 temperature=376.426 | | Etotal =-10076.950 grad(E)=29.989 E(BOND)=1831.682 E(ANGL)=1560.712 | | E(DIHE)=2302.451 E(IMPR)=373.950 E(VDW )=432.765 E(ELEC)=-16614.639 | | E(HARM)=0.000 E(CDIH)=10.456 E(NCS )=0.000 E(NOE )=25.673 | | 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 200 steps ----------------------- | E(kin)+E(total)=154.146 E(kin)=46.830 temperature=3.253 | | Etotal =140.542 grad(E)=0.419 E(BOND)=34.655 E(ANGL)=39.385 | | E(DIHE)=9.820 E(IMPR)=30.150 E(VDW )=54.913 E(ELEC)=128.282 | | E(HARM)=0.000 E(CDIH)=3.251 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 velocity [A/ps] : 0.03684 0.02159 -0.06528 ang. mom. [amu A/ps] : 111019.01310-146437.82359 -4294.28121 kin. ener. [Kcal/mol] : 1.75592 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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)=-5066.069 E(kin)=5024.264 temperature=348.975 | | Etotal =-10090.334 grad(E)=29.591 E(BOND)=1784.723 E(ANGL)=1572.991 | | E(DIHE)=2313.209 E(IMPR)=515.236 E(VDW )=509.603 E(ELEC)=-16811.174 | | E(HARM)=0.000 E(CDIH)=8.855 E(NCS )=0.000 E(NOE )=16.223 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5540.134 E(kin)=5077.062 temperature=352.642 | | Etotal =-10617.195 grad(E)=28.941 E(BOND)=1738.273 E(ANGL)=1409.090 | | E(DIHE)=2283.136 E(IMPR)=359.616 E(VDW )=525.601 E(ELEC)=-16969.725 | | E(HARM)=0.000 E(CDIH)=12.578 E(NCS )=0.000 E(NOE )=24.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5343.445 E(kin)=5098.018 temperature=354.098 | | Etotal =-10441.462 grad(E)=29.332 E(BOND)=1737.875 E(ANGL)=1467.184 | | E(DIHE)=2303.088 E(IMPR)=379.066 E(VDW )=491.202 E(ELEC)=-16855.183 | | E(HARM)=0.000 E(CDIH)=11.288 E(NCS )=0.000 E(NOE )=24.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.282 E(kin)=46.414 temperature=3.224 | | Etotal =128.059 grad(E)=0.339 E(BOND)=33.258 E(ANGL)=35.062 | | E(DIHE)=9.271 E(IMPR)=42.601 E(VDW )=21.864 E(ELEC)=50.594 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=5.083 | | 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 586596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5619.218 E(kin)=5046.355 temperature=350.510 | | Etotal =-10665.573 grad(E)=28.749 E(BOND)=1720.869 E(ANGL)=1437.881 | | E(DIHE)=2271.800 E(IMPR)=341.467 E(VDW )=527.814 E(ELEC)=-17002.290 | | E(HARM)=0.000 E(CDIH)=8.752 E(NCS )=0.000 E(NOE )=28.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5581.947 E(kin)=5047.981 temperature=350.622 | | Etotal =-10629.929 grad(E)=28.996 E(BOND)=1709.720 E(ANGL)=1445.996 | | E(DIHE)=2279.198 E(IMPR)=365.108 E(VDW )=526.356 E(ELEC)=-16989.776 | | E(HARM)=0.000 E(CDIH)=8.966 E(NCS )=0.000 E(NOE )=24.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.817 E(kin)=35.857 temperature=2.491 | | Etotal =41.992 grad(E)=0.208 E(BOND)=35.568 E(ANGL)=33.237 | | E(DIHE)=5.707 E(IMPR)=13.113 E(VDW )=9.121 E(ELEC)=26.388 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=5.373 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5462.696 E(kin)=5073.000 temperature=352.360 | | Etotal =-10535.695 grad(E)=29.164 E(BOND)=1723.798 E(ANGL)=1456.590 | | E(DIHE)=2291.143 E(IMPR)=372.087 E(VDW )=508.779 E(ELEC)=-16922.479 | | E(HARM)=0.000 E(CDIH)=10.127 E(NCS )=0.000 E(NOE )=24.260 | | 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 100 steps ----------------------- | E(kin)+E(total)=157.711 E(kin)=48.435 temperature=3.364 | | Etotal =134.019 grad(E)=0.328 E(BOND)=37.199 E(ANGL)=35.767 | | E(DIHE)=14.211 E(IMPR)=32.281 E(VDW )=24.281 E(ELEC)=78.465 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=5.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5627.841 E(kin)=5031.272 temperature=349.462 | | Etotal =-10659.113 grad(E)=28.910 E(BOND)=1689.848 E(ANGL)=1395.718 | | E(DIHE)=2308.371 E(IMPR)=355.379 E(VDW )=604.445 E(ELEC)=-17060.359 | | E(HARM)=0.000 E(CDIH)=12.544 E(NCS )=0.000 E(NOE )=34.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5617.974 E(kin)=5040.726 temperature=350.119 | | Etotal =-10658.700 grad(E)=28.957 E(BOND)=1712.732 E(ANGL)=1417.886 | | E(DIHE)=2291.334 E(IMPR)=339.968 E(VDW )=596.227 E(ELEC)=-17054.176 | | E(HARM)=0.000 E(CDIH)=9.591 E(NCS )=0.000 E(NOE )=27.738 | | 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)=17.424 E(kin)=29.951 temperature=2.080 | | Etotal =32.174 grad(E)=0.149 E(BOND)=25.436 E(ANGL)=20.536 | | E(DIHE)=11.729 E(IMPR)=13.345 E(VDW )=47.720 E(ELEC)=44.538 | | E(HARM)=0.000 E(CDIH)=3.059 E(NCS )=0.000 E(NOE )=5.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5514.455 E(kin)=5062.242 temperature=351.613 | | Etotal =-10576.697 grad(E)=29.095 E(BOND)=1720.109 E(ANGL)=1443.689 | | E(DIHE)=2291.207 E(IMPR)=361.380 E(VDW )=537.928 E(ELEC)=-16966.378 | | E(HARM)=0.000 E(CDIH)=9.948 E(NCS )=0.000 E(NOE )=25.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.462 E(kin)=45.765 temperature=3.179 | | Etotal =125.226 grad(E)=0.297 E(BOND)=34.138 E(ANGL)=36.418 | | E(DIHE)=13.435 E(IMPR)=31.358 E(VDW )=53.399 E(ELEC)=92.844 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=5.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5728.235 E(kin)=5045.726 temperature=350.466 | | Etotal =-10773.961 grad(E)=28.812 E(BOND)=1744.408 E(ANGL)=1415.256 | | E(DIHE)=2292.663 E(IMPR)=339.413 E(VDW )=496.193 E(ELEC)=-17101.842 | | E(HARM)=0.000 E(CDIH)=9.354 E(NCS )=0.000 E(NOE )=30.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5676.096 E(kin)=5051.294 temperature=350.853 | | Etotal =-10727.389 grad(E)=28.891 E(BOND)=1708.754 E(ANGL)=1419.524 | | E(DIHE)=2296.985 E(IMPR)=343.897 E(VDW )=514.919 E(ELEC)=-17046.128 | | E(HARM)=0.000 E(CDIH)=10.292 E(NCS )=0.000 E(NOE )=24.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.464 E(kin)=39.419 temperature=2.738 | | Etotal =53.917 grad(E)=0.236 E(BOND)=34.752 E(ANGL)=22.797 | | E(DIHE)=4.934 E(IMPR)=9.771 E(VDW )=27.573 E(ELEC)=33.381 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=3.355 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5554.865 E(kin)=5059.505 temperature=351.423 | | Etotal =-10614.370 grad(E)=29.044 E(BOND)=1717.270 E(ANGL)=1437.648 | | E(DIHE)=2292.651 E(IMPR)=357.009 E(VDW )=532.176 E(ELEC)=-16986.316 | | E(HARM)=0.000 E(CDIH)=10.034 E(NCS )=0.000 E(NOE )=25.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.780 E(kin)=44.517 temperature=3.092 | | Etotal =129.405 grad(E)=0.297 E(BOND)=34.643 E(ANGL)=35.130 | | E(DIHE)=12.154 E(IMPR)=28.613 E(VDW )=49.274 E(ELEC)=89.084 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=5.016 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 velocity [A/ps] : 0.01184 -0.03201 -0.01886 ang. mom. [amu A/ps] :-220773.30999-106273.76163 7254.27628 kin. ener. [Kcal/mol] : 0.43872 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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)=-5949.707 E(kin)=4673.804 temperature=324.633 | | Etotal =-10623.511 grad(E)=28.898 E(BOND)=1713.462 E(ANGL)=1460.886 | | E(DIHE)=2292.663 E(IMPR)=475.178 E(VDW )=496.193 E(ELEC)=-17101.842 | | E(HARM)=0.000 E(CDIH)=9.354 E(NCS )=0.000 E(NOE )=30.594 | | 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 592467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6389.819 E(kin)=4691.322 temperature=325.850 | | Etotal =-11081.140 grad(E)=28.165 E(BOND)=1608.169 E(ANGL)=1355.728 | | E(DIHE)=2307.697 E(IMPR)=343.868 E(VDW )=661.968 E(ELEC)=-17402.729 | | E(HARM)=0.000 E(CDIH)=14.488 E(NCS )=0.000 E(NOE )=29.671 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6206.221 E(kin)=4733.513 temperature=328.780 | | Etotal =-10939.734 grad(E)=28.183 E(BOND)=1630.427 E(ANGL)=1388.985 | | E(DIHE)=2299.838 E(IMPR)=360.283 E(VDW )=573.358 E(ELEC)=-17233.934 | | E(HARM)=0.000 E(CDIH)=12.100 E(NCS )=0.000 E(NOE )=29.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.523 E(kin)=31.998 temperature=2.223 | | Etotal =118.244 grad(E)=0.242 E(BOND)=31.129 E(ANGL)=33.641 | | E(DIHE)=5.290 E(IMPR)=32.002 E(VDW )=53.251 E(ELEC)=105.081 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=2.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6459.844 E(kin)=4684.815 temperature=325.398 | | Etotal =-11144.660 grad(E)=27.734 E(BOND)=1589.255 E(ANGL)=1382.155 | | E(DIHE)=2267.539 E(IMPR)=333.651 E(VDW )=677.839 E(ELEC)=-17436.683 | | E(HARM)=0.000 E(CDIH)=10.579 E(NCS )=0.000 E(NOE )=31.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6442.529 E(kin)=4686.858 temperature=325.540 | | Etotal =-11129.387 grad(E)=27.820 E(BOND)=1609.143 E(ANGL)=1361.865 | | E(DIHE)=2291.893 E(IMPR)=336.651 E(VDW )=673.386 E(ELEC)=-17436.736 | | E(HARM)=0.000 E(CDIH)=10.465 E(NCS )=0.000 E(NOE )=23.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.086 E(kin)=34.448 temperature=2.393 | | Etotal =33.816 grad(E)=0.173 E(BOND)=33.226 E(ANGL)=27.049 | | E(DIHE)=10.419 E(IMPR)=10.616 E(VDW )=19.697 E(ELEC)=26.284 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=4.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6324.375 E(kin)=4710.185 temperature=327.160 | | Etotal =-11034.560 grad(E)=28.001 E(BOND)=1619.785 E(ANGL)=1375.425 | | E(DIHE)=2295.866 E(IMPR)=348.467 E(VDW )=623.372 E(ELEC)=-17335.335 | | E(HARM)=0.000 E(CDIH)=11.283 E(NCS )=0.000 E(NOE )=26.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.538 E(kin)=40.613 temperature=2.821 | | Etotal =128.665 grad(E)=0.278 E(BOND)=33.907 E(ANGL)=33.400 | | E(DIHE)=9.168 E(IMPR)=26.609 E(VDW )=64.134 E(ELEC)=127.077 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=4.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6564.206 E(kin)=4665.997 temperature=324.091 | | Etotal =-11230.203 grad(E)=27.788 E(BOND)=1581.708 E(ANGL)=1355.110 | | E(DIHE)=2289.412 E(IMPR)=337.606 E(VDW )=528.653 E(ELEC)=-17362.042 | | E(HARM)=0.000 E(CDIH)=10.454 E(NCS )=0.000 E(NOE )=28.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6512.038 E(kin)=4691.850 temperature=325.886 | | Etotal =-11203.887 grad(E)=27.753 E(BOND)=1602.803 E(ANGL)=1360.271 | | E(DIHE)=2281.668 E(IMPR)=347.361 E(VDW )=581.294 E(ELEC)=-17412.972 | | E(HARM)=0.000 E(CDIH)=9.697 E(NCS )=0.000 E(NOE )=25.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.210 E(kin)=30.683 temperature=2.131 | | Etotal =43.524 grad(E)=0.138 E(BOND)=27.545 E(ANGL)=25.185 | | E(DIHE)=9.642 E(IMPR)=12.108 E(VDW )=43.088 E(ELEC)=29.696 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=3.466 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6386.929 E(kin)=4704.073 temperature=326.735 | | Etotal =-11091.003 grad(E)=27.919 E(BOND)=1614.124 E(ANGL)=1370.374 | | E(DIHE)=2291.133 E(IMPR)=348.098 E(VDW )=609.346 E(ELEC)=-17361.214 | | E(HARM)=0.000 E(CDIH)=10.754 E(NCS )=0.000 E(NOE )=26.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.456 E(kin)=38.577 temperature=2.679 | | Etotal =134.311 grad(E)=0.268 E(BOND)=32.916 E(ANGL)=31.720 | | E(DIHE)=11.481 E(IMPR)=22.829 E(VDW )=61.274 E(ELEC)=111.351 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=4.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6542.416 E(kin)=4682.302 temperature=325.223 | | Etotal =-11224.717 grad(E)=27.729 E(BOND)=1574.946 E(ANGL)=1353.164 | | E(DIHE)=2304.109 E(IMPR)=326.923 E(VDW )=616.045 E(ELEC)=-17436.961 | | E(HARM)=0.000 E(CDIH)=12.588 E(NCS )=0.000 E(NOE )=24.468 | | 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)=-6545.718 E(kin)=4676.810 temperature=324.842 | | Etotal =-11222.528 grad(E)=27.705 E(BOND)=1597.693 E(ANGL)=1336.574 | | E(DIHE)=2293.863 E(IMPR)=330.974 E(VDW )=590.780 E(ELEC)=-17406.157 | | E(HARM)=0.000 E(CDIH)=11.181 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.445 E(kin)=19.710 temperature=1.369 | | Etotal =18.971 grad(E)=0.123 E(BOND)=21.969 E(ANGL)=18.657 | | E(DIHE)=6.640 E(IMPR)=11.136 E(VDW )=37.536 E(ELEC)=51.118 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=3.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6426.626 E(kin)=4697.258 temperature=326.262 | | Etotal =-11123.884 grad(E)=27.865 E(BOND)=1610.016 E(ANGL)=1361.924 | | E(DIHE)=2291.816 E(IMPR)=343.817 E(VDW )=604.705 E(ELEC)=-17372.450 | | E(HARM)=0.000 E(CDIH)=10.861 E(NCS )=0.000 E(NOE )=25.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.689 E(kin)=36.778 temperature=2.555 | | Etotal =129.858 grad(E)=0.257 E(BOND)=31.367 E(ANGL)=32.494 | | E(DIHE)=10.549 E(IMPR)=21.837 E(VDW )=56.857 E(ELEC)=101.643 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=4.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 velocity [A/ps] : -0.00602 0.02061 -0.02923 ang. mom. [amu A/ps] : -35125.28286 125998.28854 34844.68692 kin. ener. [Kcal/mol] : 0.37960 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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)=-6789.473 E(kin)=4292.223 temperature=298.129 | | Etotal =-11081.696 grad(E)=27.953 E(BOND)=1547.546 E(ANGL)=1395.929 | | E(DIHE)=2304.109 E(IMPR)=454.579 E(VDW )=616.045 E(ELEC)=-17436.961 | | E(HARM)=0.000 E(CDIH)=12.588 E(NCS )=0.000 E(NOE )=24.468 | | 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 596337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7256.007 E(kin)=4320.829 temperature=300.116 | | Etotal =-11576.836 grad(E)=27.196 E(BOND)=1564.296 E(ANGL)=1285.954 | | E(DIHE)=2307.242 E(IMPR)=314.553 E(VDW )=686.043 E(ELEC)=-17767.647 | | E(HARM)=0.000 E(CDIH)=9.654 E(NCS )=0.000 E(NOE )=23.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7024.730 E(kin)=4377.387 temperature=304.044 | | Etotal =-11402.116 grad(E)=27.352 E(BOND)=1584.189 E(ANGL)=1295.005 | | E(DIHE)=2303.946 E(IMPR)=341.465 E(VDW )=659.326 E(ELEC)=-17620.927 | | E(HARM)=0.000 E(CDIH)=10.967 E(NCS )=0.000 E(NOE )=23.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.996 E(kin)=36.886 temperature=2.562 | | Etotal =151.532 grad(E)=0.354 E(BOND)=23.705 E(ANGL)=35.634 | | E(DIHE)=9.556 E(IMPR)=32.910 E(VDW )=27.407 E(ELEC)=112.332 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=2.645 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7366.252 E(kin)=4380.891 temperature=304.288 | | Etotal =-11747.142 grad(E)=26.421 E(BOND)=1521.204 E(ANGL)=1266.402 | | E(DIHE)=2297.545 E(IMPR)=315.853 E(VDW )=728.320 E(ELEC)=-17914.171 | | E(HARM)=0.000 E(CDIH)=6.850 E(NCS )=0.000 E(NOE )=30.854 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7305.993 E(kin)=4332.621 temperature=300.935 | | Etotal =-11638.614 grad(E)=26.955 E(BOND)=1561.923 E(ANGL)=1260.351 | | E(DIHE)=2300.474 E(IMPR)=317.475 E(VDW )=741.325 E(ELEC)=-17853.621 | | E(HARM)=0.000 E(CDIH)=8.461 E(NCS )=0.000 E(NOE )=24.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.425 E(kin)=30.001 temperature=2.084 | | Etotal =41.213 grad(E)=0.277 E(BOND)=27.530 E(ANGL)=21.343 | | E(DIHE)=8.975 E(IMPR)=10.289 E(VDW )=25.499 E(ELEC)=46.446 | | E(HARM)=0.000 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=4.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7165.361 E(kin)=4355.004 temperature=302.490 | | Etotal =-11520.365 grad(E)=27.153 E(BOND)=1573.056 E(ANGL)=1277.678 | | E(DIHE)=2302.210 E(IMPR)=329.470 E(VDW )=700.326 E(ELEC)=-17737.274 | | E(HARM)=0.000 E(CDIH)=9.714 E(NCS )=0.000 E(NOE )=24.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.413 E(kin)=40.389 temperature=2.805 | | Etotal =162.213 grad(E)=0.375 E(BOND)=27.998 E(ANGL)=34.101 | | E(DIHE)=9.431 E(IMPR)=27.173 E(VDW )=48.802 E(ELEC)=144.653 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=3.836 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7400.911 E(kin)=4326.629 temperature=300.519 | | Etotal =-11727.540 grad(E)=26.744 E(BOND)=1569.404 E(ANGL)=1221.064 | | E(DIHE)=2295.290 E(IMPR)=316.422 E(VDW )=702.497 E(ELEC)=-17873.415 | | E(HARM)=0.000 E(CDIH)=8.114 E(NCS )=0.000 E(NOE )=33.083 | | 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)=-7393.193 E(kin)=4322.835 temperature=300.255 | | Etotal =-11716.029 grad(E)=26.795 E(BOND)=1556.072 E(ANGL)=1250.884 | | E(DIHE)=2296.732 E(IMPR)=317.088 E(VDW )=700.865 E(ELEC)=-17873.001 | | E(HARM)=0.000 E(CDIH)=8.217 E(NCS )=0.000 E(NOE )=27.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.939 E(kin)=25.073 temperature=1.741 | | Etotal =25.580 grad(E)=0.216 E(BOND)=23.067 E(ANGL)=25.603 | | E(DIHE)=6.518 E(IMPR)=8.736 E(VDW )=21.705 E(ELEC)=23.515 | | E(HARM)=0.000 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=2.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7241.305 E(kin)=4344.281 temperature=301.745 | | Etotal =-11585.586 grad(E)=27.034 E(BOND)=1567.395 E(ANGL)=1268.747 | | E(DIHE)=2300.384 E(IMPR)=325.343 E(VDW )=700.505 E(ELEC)=-17782.517 | | E(HARM)=0.000 E(CDIH)=9.215 E(NCS )=0.000 E(NOE )=25.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.461 E(kin)=39.077 temperature=2.714 | | Etotal =162.073 grad(E)=0.371 E(BOND)=27.641 E(ANGL)=33.960 | | E(DIHE)=8.951 E(IMPR)=23.489 E(VDW )=41.772 E(ELEC)=135.010 | | E(HARM)=0.000 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=3.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7451.935 E(kin)=4398.590 temperature=305.517 | | Etotal =-11850.525 grad(E)=26.405 E(BOND)=1506.831 E(ANGL)=1191.103 | | E(DIHE)=2314.073 E(IMPR)=321.979 E(VDW )=645.273 E(ELEC)=-17861.544 | | E(HARM)=0.000 E(CDIH)=10.429 E(NCS )=0.000 E(NOE )=21.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7424.277 E(kin)=4327.019 temperature=300.546 | | Etotal =-11751.296 grad(E)=26.755 E(BOND)=1544.037 E(ANGL)=1232.430 | | E(DIHE)=2316.707 E(IMPR)=312.674 E(VDW )=680.132 E(ELEC)=-17875.814 | | E(HARM)=0.000 E(CDIH)=10.513 E(NCS )=0.000 E(NOE )=28.025 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.850 E(kin)=25.181 temperature=1.749 | | Etotal =29.486 grad(E)=0.159 E(BOND)=26.886 E(ANGL)=24.069 | | E(DIHE)=12.348 E(IMPR)=11.784 E(VDW )=29.833 E(ELEC)=21.819 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=4.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7287.048 E(kin)=4339.965 temperature=301.445 | | Etotal =-11627.014 grad(E)=26.964 E(BOND)=1561.555 E(ANGL)=1259.668 | | E(DIHE)=2304.465 E(IMPR)=322.175 E(VDW )=695.412 E(ELEC)=-17805.841 | | E(HARM)=0.000 E(CDIH)=9.539 E(NCS )=0.000 E(NOE )=26.013 | | 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 200 steps ----------------------- | E(kin)+E(total)=175.356 E(kin)=36.874 temperature=2.561 | | Etotal =158.325 grad(E)=0.352 E(BOND)=29.258 E(ANGL)=35.455 | | E(DIHE)=12.172 E(IMPR)=21.877 E(VDW )=40.112 E(ELEC)=124.185 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=4.128 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 velocity [A/ps] : -0.00356 0.06553 0.04234 ang. mom. [amu A/ps] : -42577.58367 3281.02855 -48551.22312 kin. ener. [Kcal/mol] : 1.76020 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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)=-7774.685 E(kin)=3966.484 temperature=275.504 | | Etotal =-11741.170 grad(E)=26.757 E(BOND)=1480.698 E(ANGL)=1231.210 | | E(DIHE)=2314.073 E(IMPR)=417.359 E(VDW )=645.273 E(ELEC)=-17861.544 | | E(HARM)=0.000 E(CDIH)=10.429 E(NCS )=0.000 E(NOE )=21.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8121.059 E(kin)=4004.876 temperature=278.171 | | Etotal =-12125.935 grad(E)=25.654 E(BOND)=1513.069 E(ANGL)=1131.566 | | E(DIHE)=2302.646 E(IMPR)=301.706 E(VDW )=709.556 E(ELEC)=-18117.263 | | E(HARM)=0.000 E(CDIH)=10.946 E(NCS )=0.000 E(NOE )=21.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7963.104 E(kin)=4002.013 temperature=277.972 | | Etotal =-11965.117 grad(E)=26.090 E(BOND)=1495.258 E(ANGL)=1163.715 | | E(DIHE)=2314.142 E(IMPR)=307.897 E(VDW )=670.840 E(ELEC)=-17957.409 | | E(HARM)=0.000 E(CDIH)=11.629 E(NCS )=0.000 E(NOE )=28.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.322 E(kin)=36.118 temperature=2.509 | | Etotal =104.119 grad(E)=0.403 E(BOND)=28.035 E(ANGL)=40.763 | | E(DIHE)=7.510 E(IMPR)=29.447 E(VDW )=17.660 E(ELEC)=63.296 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=4.486 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8217.126 E(kin)=3996.383 temperature=277.581 | | Etotal =-12213.509 grad(E)=25.150 E(BOND)=1475.915 E(ANGL)=1140.127 | | E(DIHE)=2292.838 E(IMPR)=278.226 E(VDW )=876.057 E(ELEC)=-18311.588 | | E(HARM)=0.000 E(CDIH)=6.568 E(NCS )=0.000 E(NOE )=28.350 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8200.027 E(kin)=3970.286 temperature=275.768 | | Etotal =-12170.313 grad(E)=25.724 E(BOND)=1475.715 E(ANGL)=1152.335 | | E(DIHE)=2304.627 E(IMPR)=291.211 E(VDW )=801.170 E(ELEC)=-18230.036 | | E(HARM)=0.000 E(CDIH)=9.280 E(NCS )=0.000 E(NOE )=25.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.879 E(kin)=34.765 temperature=2.415 | | Etotal =37.946 grad(E)=0.377 E(BOND)=23.384 E(ANGL)=28.384 | | E(DIHE)=10.890 E(IMPR)=11.227 E(VDW )=49.149 E(ELEC)=73.796 | | E(HARM)=0.000 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=4.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8081.566 E(kin)=3986.149 temperature=276.870 | | Etotal =-12067.715 grad(E)=25.907 E(BOND)=1485.487 E(ANGL)=1158.025 | | E(DIHE)=2309.385 E(IMPR)=299.554 E(VDW )=736.005 E(ELEC)=-18093.723 | | E(HARM)=0.000 E(CDIH)=10.454 E(NCS )=0.000 E(NOE )=27.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.142 E(kin)=38.836 temperature=2.697 | | Etotal =129.099 grad(E)=0.431 E(BOND)=27.602 E(ANGL)=35.581 | | E(DIHE)=10.495 E(IMPR)=23.795 E(VDW )=74.902 E(ELEC)=152.668 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=4.970 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8263.283 E(kin)=4015.167 temperature=278.885 | | Etotal =-12278.451 grad(E)=25.529 E(BOND)=1458.213 E(ANGL)=1126.922 | | E(DIHE)=2301.914 E(IMPR)=267.910 E(VDW )=772.308 E(ELEC)=-18238.110 | | E(HARM)=0.000 E(CDIH)=9.137 E(NCS )=0.000 E(NOE )=23.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8241.364 E(kin)=3966.116 temperature=275.478 | | Etotal =-12207.480 grad(E)=25.635 E(BOND)=1472.417 E(ANGL)=1143.549 | | E(DIHE)=2294.407 E(IMPR)=283.388 E(VDW )=848.262 E(ELEC)=-18281.448 | | E(HARM)=0.000 E(CDIH)=9.087 E(NCS )=0.000 E(NOE )=22.859 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.163 E(kin)=32.221 temperature=2.238 | | Etotal =34.777 grad(E)=0.367 E(BOND)=25.357 E(ANGL)=28.431 | | E(DIHE)=4.560 E(IMPR)=8.751 E(VDW )=33.833 E(ELEC)=32.813 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=2.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8134.832 E(kin)=3979.471 temperature=276.406 | | Etotal =-12114.303 grad(E)=25.817 E(BOND)=1481.130 E(ANGL)=1153.200 | | E(DIHE)=2304.392 E(IMPR)=294.165 E(VDW )=773.424 E(ELEC)=-18156.298 | | E(HARM)=0.000 E(CDIH)=9.999 E(NCS )=0.000 E(NOE )=25.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.829 E(kin)=37.957 temperature=2.636 | | Etotal =125.917 grad(E)=0.430 E(BOND)=27.572 E(ANGL)=34.059 | | E(DIHE)=11.411 E(IMPR)=21.472 E(VDW )=83.199 E(ELEC)=154.040 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=4.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8267.200 E(kin)=3978.728 temperature=276.354 | | Etotal =-12245.928 grad(E)=25.768 E(BOND)=1466.346 E(ANGL)=1164.095 | | E(DIHE)=2304.327 E(IMPR)=278.105 E(VDW )=747.054 E(ELEC)=-18235.437 | | E(HARM)=0.000 E(CDIH)=8.883 E(NCS )=0.000 E(NOE )=20.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8286.023 E(kin)=3959.789 temperature=275.039 | | Etotal =-12245.812 grad(E)=25.521 E(BOND)=1462.327 E(ANGL)=1143.869 | | E(DIHE)=2301.844 E(IMPR)=286.991 E(VDW )=742.833 E(ELEC)=-18215.149 | | E(HARM)=0.000 E(CDIH)=9.280 E(NCS )=0.000 E(NOE )=22.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.860 E(kin)=27.167 temperature=1.887 | | Etotal =31.510 grad(E)=0.230 E(BOND)=21.628 E(ANGL)=18.924 | | E(DIHE)=5.730 E(IMPR)=12.314 E(VDW )=24.411 E(ELEC)=32.347 | | E(HARM)=0.000 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=3.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8172.629 E(kin)=3974.551 temperature=276.064 | | Etotal =-12147.180 grad(E)=25.743 E(BOND)=1476.430 E(ANGL)=1150.867 | | E(DIHE)=2303.755 E(IMPR)=292.372 E(VDW )=765.776 E(ELEC)=-18171.010 | | E(HARM)=0.000 E(CDIH)=9.819 E(NCS )=0.000 E(NOE )=24.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.464 E(kin)=36.574 temperature=2.540 | | Etotal =124.026 grad(E)=0.410 E(BOND)=27.448 E(ANGL)=31.239 | | E(DIHE)=10.348 E(IMPR)=19.833 E(VDW )=74.270 E(ELEC)=136.775 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=4.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 velocity [A/ps] : -0.00455 -0.00069 0.01495 ang. mom. [amu A/ps] : -23133.45287 -98002.87393-214360.48181 kin. ener. [Kcal/mol] : 0.07065 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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)=-8547.237 E(kin)=3594.803 temperature=249.688 | | Etotal =-12142.041 grad(E)=26.339 E(BOND)=1443.684 E(ANGL)=1205.120 | | E(DIHE)=2304.327 E(IMPR)=363.630 E(VDW )=747.054 E(ELEC)=-18235.437 | | E(HARM)=0.000 E(CDIH)=8.883 E(NCS )=0.000 E(NOE )=20.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8969.798 E(kin)=3607.241 temperature=250.552 | | Etotal =-12577.040 grad(E)=25.280 E(BOND)=1384.726 E(ANGL)=1081.023 | | E(DIHE)=2314.402 E(IMPR)=285.728 E(VDW )=846.249 E(ELEC)=-18520.288 | | E(HARM)=0.000 E(CDIH)=8.895 E(NCS )=0.000 E(NOE )=22.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8771.009 E(kin)=3651.177 temperature=253.603 | | Etotal =-12422.186 grad(E)=25.538 E(BOND)=1427.332 E(ANGL)=1102.665 | | E(DIHE)=2310.862 E(IMPR)=281.190 E(VDW )=778.899 E(ELEC)=-18354.795 | | E(HARM)=0.000 E(CDIH)=9.395 E(NCS )=0.000 E(NOE )=22.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.304 E(kin)=20.185 temperature=1.402 | | Etotal =125.086 grad(E)=0.280 E(BOND)=26.228 E(ANGL)=37.067 | | E(DIHE)=5.538 E(IMPR)=15.006 E(VDW )=34.959 E(ELEC)=108.753 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=2.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9028.448 E(kin)=3589.196 temperature=249.298 | | Etotal =-12617.644 grad(E)=25.272 E(BOND)=1450.784 E(ANGL)=1070.929 | | E(DIHE)=2286.595 E(IMPR)=260.366 E(VDW )=925.917 E(ELEC)=-18650.168 | | E(HARM)=0.000 E(CDIH)=8.409 E(NCS )=0.000 E(NOE )=29.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9009.180 E(kin)=3605.774 temperature=250.450 | | Etotal =-12614.954 grad(E)=25.106 E(BOND)=1408.890 E(ANGL)=1067.149 | | E(DIHE)=2300.286 E(IMPR)=270.404 E(VDW )=861.216 E(ELEC)=-18551.275 | | E(HARM)=0.000 E(CDIH)=7.934 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.455 E(kin)=18.402 temperature=1.278 | | Etotal =20.456 grad(E)=0.137 E(BOND)=22.705 E(ANGL)=15.585 | | E(DIHE)=6.516 E(IMPR)=9.326 E(VDW )=29.370 E(ELEC)=41.742 | | E(HARM)=0.000 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=2.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8890.094 E(kin)=3628.476 temperature=252.027 | | Etotal =-12518.570 grad(E)=25.322 E(BOND)=1418.111 E(ANGL)=1084.907 | | E(DIHE)=2305.574 E(IMPR)=275.797 E(VDW )=820.057 E(ELEC)=-18453.035 | | E(HARM)=0.000 E(CDIH)=8.664 E(NCS )=0.000 E(NOE )=21.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.965 E(kin)=29.806 temperature=2.070 | | Etotal =131.614 grad(E)=0.308 E(BOND)=26.206 E(ANGL)=33.523 | | E(DIHE)=8.033 E(IMPR)=13.608 E(VDW )=52.310 E(ELEC)=128.203 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=2.697 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9167.746 E(kin)=3571.397 temperature=248.062 | | Etotal =-12739.143 grad(E)=25.031 E(BOND)=1421.883 E(ANGL)=1033.709 | | E(DIHE)=2294.976 E(IMPR)=261.549 E(VDW )=875.847 E(ELEC)=-18661.982 | | E(HARM)=0.000 E(CDIH)=11.747 E(NCS )=0.000 E(NOE )=23.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9126.338 E(kin)=3616.347 temperature=251.184 | | Etotal =-12742.685 grad(E)=24.872 E(BOND)=1399.061 E(ANGL)=1041.966 | | E(DIHE)=2290.961 E(IMPR)=254.267 E(VDW )=897.479 E(ELEC)=-18659.896 | | E(HARM)=0.000 E(CDIH)=11.321 E(NCS )=0.000 E(NOE )=22.155 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.334 E(kin)=27.175 temperature=1.887 | | Etotal =42.358 grad(E)=0.225 E(BOND)=25.541 E(ANGL)=24.544 | | E(DIHE)=6.273 E(IMPR)=11.011 E(VDW )=21.405 E(ELEC)=17.746 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=3.807 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8968.842 E(kin)=3624.433 temperature=251.746 | | Etotal =-12593.275 grad(E)=25.172 E(BOND)=1411.761 E(ANGL)=1070.593 | | E(DIHE)=2300.703 E(IMPR)=268.620 E(VDW )=845.865 E(ELEC)=-18521.988 | | E(HARM)=0.000 E(CDIH)=9.550 E(NCS )=0.000 E(NOE )=21.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.353 E(kin)=29.515 temperature=2.050 | | Etotal =152.669 grad(E)=0.354 E(BOND)=27.494 E(ANGL)=36.875 | | E(DIHE)=10.178 E(IMPR)=16.336 E(VDW )=57.524 E(ELEC)=143.427 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=3.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9178.216 E(kin)=3638.355 temperature=252.713 | | Etotal =-12816.572 grad(E)=24.717 E(BOND)=1391.187 E(ANGL)=1035.883 | | E(DIHE)=2289.164 E(IMPR)=259.317 E(VDW )=827.215 E(ELEC)=-18652.286 | | E(HARM)=0.000 E(CDIH)=9.643 E(NCS )=0.000 E(NOE )=23.305 | | 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)=-9170.991 E(kin)=3601.828 temperature=250.176 | | Etotal =-12772.819 grad(E)=24.766 E(BOND)=1390.779 E(ANGL)=1038.947 | | E(DIHE)=2292.618 E(IMPR)=258.031 E(VDW )=867.909 E(ELEC)=-18656.753 | | E(HARM)=0.000 E(CDIH)=9.081 E(NCS )=0.000 E(NOE )=26.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.165 E(kin)=29.623 temperature=2.058 | | Etotal =31.732 grad(E)=0.185 E(BOND)=25.098 E(ANGL)=22.667 | | E(DIHE)=5.212 E(IMPR)=11.945 E(VDW )=19.567 E(ELEC)=21.283 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=3.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9019.379 E(kin)=3618.782 temperature=251.353 | | Etotal =-12638.161 grad(E)=25.070 E(BOND)=1406.515 E(ANGL)=1062.682 | | E(DIHE)=2298.682 E(IMPR)=265.973 E(VDW )=851.376 E(ELEC)=-18555.679 | | E(HARM)=0.000 E(CDIH)=9.433 E(NCS )=0.000 E(NOE )=22.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.248 E(kin)=31.121 temperature=2.162 | | Etotal =154.198 grad(E)=0.365 E(BOND)=28.407 E(ANGL)=36.552 | | E(DIHE)=9.835 E(IMPR)=16.026 E(VDW )=51.658 E(ELEC)=137.648 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=3.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 velocity [A/ps] : -0.01323 -0.01037 0.01097 ang. mom. [amu A/ps] : -22236.63204 21969.38008-212755.86799 kin. ener. [Kcal/mol] : 0.11632 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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)=-9460.018 E(kin)=3260.005 temperature=226.433 | | Etotal =-12720.023 grad(E)=25.490 E(BOND)=1369.052 E(ANGL)=1074.109 | | E(DIHE)=2289.164 E(IMPR)=339.775 E(VDW )=827.215 E(ELEC)=-18652.286 | | E(HARM)=0.000 E(CDIH)=9.643 E(NCS )=0.000 E(NOE )=23.305 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9855.113 E(kin)=3244.059 temperature=225.326 | | Etotal =-13099.172 grad(E)=23.951 E(BOND)=1310.055 E(ANGL)=974.776 | | E(DIHE)=2297.276 E(IMPR)=258.601 E(VDW )=870.294 E(ELEC)=-18841.681 | | E(HARM)=0.000 E(CDIH)=8.997 E(NCS )=0.000 E(NOE )=22.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9722.973 E(kin)=3286.202 temperature=228.253 | | Etotal =-13009.175 grad(E)=24.398 E(BOND)=1329.328 E(ANGL)=997.071 | | E(DIHE)=2290.915 E(IMPR)=268.627 E(VDW )=850.406 E(ELEC)=-18778.309 | | E(HARM)=0.000 E(CDIH)=9.745 E(NCS )=0.000 E(NOE )=23.041 | | 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)=134.395 E(kin)=42.075 temperature=2.922 | | Etotal =113.970 grad(E)=0.382 E(BOND)=25.935 E(ANGL)=27.126 | | E(DIHE)=5.839 E(IMPR)=15.101 E(VDW )=17.576 E(ELEC)=79.430 | | E(HARM)=0.000 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=1.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9946.698 E(kin)=3272.434 temperature=227.297 | | Etotal =-13219.132 grad(E)=23.595 E(BOND)=1314.043 E(ANGL)=934.276 | | E(DIHE)=2285.615 E(IMPR)=240.905 E(VDW )=886.889 E(ELEC)=-18911.550 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=25.879 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9913.661 E(kin)=3251.230 temperature=225.824 | | Etotal =-13164.891 grad(E)=24.048 E(BOND)=1310.179 E(ANGL)=957.004 | | E(DIHE)=2288.441 E(IMPR)=249.965 E(VDW )=861.456 E(ELEC)=-18864.260 | | E(HARM)=0.000 E(CDIH)=8.861 E(NCS )=0.000 E(NOE )=23.464 | | 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)=34.258 E(kin)=27.583 temperature=1.916 | | Etotal =39.955 grad(E)=0.364 E(BOND)=28.310 E(ANGL)=18.034 | | E(DIHE)=5.921 E(IMPR)=10.068 E(VDW )=18.696 E(ELEC)=45.139 | | E(HARM)=0.000 E(CDIH)=1.762 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)=-9818.317 E(kin)=3268.716 temperature=227.038 | | Etotal =-13087.033 grad(E)=24.223 E(BOND)=1319.753 E(ANGL)=977.038 | | E(DIHE)=2289.678 E(IMPR)=259.296 E(VDW )=855.931 E(ELEC)=-18821.285 | | E(HARM)=0.000 E(CDIH)=9.303 E(NCS )=0.000 E(NOE )=23.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.778 E(kin)=39.640 temperature=2.753 | | Etotal =115.562 grad(E)=0.412 E(BOND)=28.787 E(ANGL)=30.527 | | E(DIHE)=6.009 E(IMPR)=15.867 E(VDW )=18.967 E(ELEC)=77.590 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=3.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10012.335 E(kin)=3283.081 temperature=228.036 | | Etotal =-13295.416 grad(E)=23.763 E(BOND)=1298.427 E(ANGL)=957.677 | | E(DIHE)=2298.088 E(IMPR)=246.994 E(VDW )=952.296 E(ELEC)=-19077.177 | | E(HARM)=0.000 E(CDIH)=7.201 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9973.580 E(kin)=3248.452 temperature=225.631 | | Etotal =-13222.032 grad(E)=23.942 E(BOND)=1312.253 E(ANGL)=952.320 | | E(DIHE)=2291.222 E(IMPR)=251.754 E(VDW )=935.064 E(ELEC)=-18994.544 | | E(HARM)=0.000 E(CDIH)=7.324 E(NCS )=0.000 E(NOE )=22.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.448 E(kin)=22.853 temperature=1.587 | | Etotal =34.382 grad(E)=0.286 E(BOND)=27.908 E(ANGL)=20.734 | | E(DIHE)=10.488 E(IMPR)=9.535 E(VDW )=29.675 E(ELEC)=58.328 | | E(HARM)=0.000 E(CDIH)=2.541 E(NCS )=0.000 E(NOE )=2.964 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9870.071 E(kin)=3261.961 temperature=226.569 | | Etotal =-13132.033 grad(E)=24.129 E(BOND)=1317.253 E(ANGL)=968.798 | | E(DIHE)=2290.193 E(IMPR)=256.782 E(VDW )=882.309 E(ELEC)=-18879.038 | | E(HARM)=0.000 E(CDIH)=8.643 E(NCS )=0.000 E(NOE )=23.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.153 E(kin)=36.234 temperature=2.517 | | Etotal =115.529 grad(E)=0.397 E(BOND)=28.716 E(ANGL)=30.005 | | E(DIHE)=7.827 E(IMPR)=14.519 E(VDW )=43.874 E(ELEC)=108.712 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=3.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10086.415 E(kin)=3220.546 temperature=223.693 | | Etotal =-13306.961 grad(E)=23.710 E(BOND)=1332.865 E(ANGL)=971.474 | | E(DIHE)=2275.256 E(IMPR)=243.728 E(VDW )=974.176 E(ELEC)=-19133.305 | | E(HARM)=0.000 E(CDIH)=8.132 E(NCS )=0.000 E(NOE )=20.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10043.983 E(kin)=3246.914 temperature=225.524 | | Etotal =-13290.897 grad(E)=23.814 E(BOND)=1307.519 E(ANGL)=953.976 | | E(DIHE)=2287.927 E(IMPR)=242.439 E(VDW )=998.323 E(ELEC)=-19111.535 | | E(HARM)=0.000 E(CDIH)=8.630 E(NCS )=0.000 E(NOE )=21.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.682 E(kin)=27.014 temperature=1.876 | | Etotal =38.966 grad(E)=0.229 E(BOND)=29.365 E(ANGL)=17.819 | | E(DIHE)=10.700 E(IMPR)=8.143 E(VDW )=31.352 E(ELEC)=29.759 | | E(HARM)=0.000 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=3.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9913.549 E(kin)=3258.199 temperature=226.308 | | Etotal =-13171.749 grad(E)=24.050 E(BOND)=1314.820 E(ANGL)=965.093 | | E(DIHE)=2289.627 E(IMPR)=253.196 E(VDW )=911.312 E(ELEC)=-18937.162 | | E(HARM)=0.000 E(CDIH)=8.640 E(NCS )=0.000 E(NOE )=22.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.192 E(kin)=34.779 temperature=2.416 | | Etotal =122.971 grad(E)=0.388 E(BOND)=29.185 E(ANGL)=28.210 | | E(DIHE)=8.691 E(IMPR)=14.603 E(VDW )=64.908 E(ELEC)=138.638 | | E(HARM)=0.000 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=3.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 velocity [A/ps] : -0.01451 -0.00970 0.01733 ang. mom. [amu A/ps] :-142673.85962-132921.48185-118554.12055 kin. ener. [Kcal/mol] : 0.17460 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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)=-10423.299 E(kin)=2856.441 temperature=198.403 | | Etotal =-13279.740 grad(E)=23.836 E(BOND)=1310.674 E(ANGL)=1004.209 | | E(DIHE)=2275.256 E(IMPR)=260.405 E(VDW )=974.176 E(ELEC)=-19133.305 | | E(HARM)=0.000 E(CDIH)=8.132 E(NCS )=0.000 E(NOE )=20.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10802.495 E(kin)=2882.335 temperature=200.201 | | Etotal =-13684.830 grad(E)=22.867 E(BOND)=1246.729 E(ANGL)=886.525 | | E(DIHE)=2283.681 E(IMPR)=229.979 E(VDW )=982.149 E(ELEC)=-19353.945 | | E(HARM)=0.000 E(CDIH)=9.615 E(NCS )=0.000 E(NOE )=30.437 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10631.326 E(kin)=2926.052 temperature=203.238 | | Etotal =-13557.378 grad(E)=23.174 E(BOND)=1253.418 E(ANGL)=910.914 | | E(DIHE)=2275.280 E(IMPR)=228.655 E(VDW )=989.619 E(ELEC)=-19248.489 | | E(HARM)=0.000 E(CDIH)=10.199 E(NCS )=0.000 E(NOE )=23.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.528 E(kin)=28.933 temperature=2.010 | | Etotal =103.392 grad(E)=0.266 E(BOND)=26.429 E(ANGL)=24.677 | | E(DIHE)=5.215 E(IMPR)=13.683 E(VDW )=20.800 E(ELEC)=84.916 | | E(HARM)=0.000 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=2.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10857.763 E(kin)=2888.221 temperature=200.610 | | Etotal =-13745.984 grad(E)=22.762 E(BOND)=1253.421 E(ANGL)=870.966 | | E(DIHE)=2268.278 E(IMPR)=224.509 E(VDW )=997.027 E(ELEC)=-19392.654 | | E(HARM)=0.000 E(CDIH)=7.066 E(NCS )=0.000 E(NOE )=25.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10831.526 E(kin)=2886.439 temperature=200.486 | | Etotal =-13717.965 grad(E)=22.750 E(BOND)=1230.868 E(ANGL)=884.398 | | E(DIHE)=2279.274 E(IMPR)=225.956 E(VDW )=1008.215 E(ELEC)=-19381.318 | | E(HARM)=0.000 E(CDIH)=8.455 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)=15.652 E(kin)=17.389 temperature=1.208 | | Etotal =22.325 grad(E)=0.155 E(BOND)=25.006 E(ANGL)=10.469 | | E(DIHE)=7.747 E(IMPR)=7.804 E(VDW )=26.762 E(ELEC)=39.962 | | E(HARM)=0.000 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=3.810 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10731.426 E(kin)=2906.245 temperature=201.862 | | Etotal =-13637.672 grad(E)=22.962 E(BOND)=1242.143 E(ANGL)=897.656 | | E(DIHE)=2277.277 E(IMPR)=227.305 E(VDW )=998.917 E(ELEC)=-19314.904 | | E(HARM)=0.000 E(CDIH)=9.327 E(NCS )=0.000 E(NOE )=24.607 | | 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 100 steps ----------------------- | E(kin)+E(total)=127.913 E(kin)=31.017 temperature=2.154 | | Etotal =109.732 grad(E)=0.304 E(BOND)=28.090 E(ANGL)=23.131 | | E(DIHE)=6.899 E(IMPR)=11.220 E(VDW )=25.708 E(ELEC)=93.887 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=3.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10902.914 E(kin)=2871.428 temperature=199.444 | | Etotal =-13774.342 grad(E)=22.716 E(BOND)=1249.383 E(ANGL)=879.349 | | E(DIHE)=2275.021 E(IMPR)=230.396 E(VDW )=1021.536 E(ELEC)=-19465.387 | | E(HARM)=0.000 E(CDIH)=10.102 E(NCS )=0.000 E(NOE )=25.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10873.550 E(kin)=2884.874 temperature=200.377 | | Etotal =-13758.424 grad(E)=22.658 E(BOND)=1226.070 E(ANGL)=886.802 | | E(DIHE)=2275.113 E(IMPR)=224.163 E(VDW )=995.538 E(ELEC)=-19400.088 | | E(HARM)=0.000 E(CDIH)=9.364 E(NCS )=0.000 E(NOE )=24.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.388 E(kin)=23.424 temperature=1.627 | | Etotal =28.216 grad(E)=0.175 E(BOND)=20.458 E(ANGL)=13.914 | | E(DIHE)=3.866 E(IMPR)=8.464 E(VDW )=10.226 E(ELEC)=22.119 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=3.006 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10778.801 E(kin)=2899.122 temperature=201.367 | | Etotal =-13677.922 grad(E)=22.861 E(BOND)=1236.785 E(ANGL)=894.038 | | E(DIHE)=2276.556 E(IMPR)=226.258 E(VDW )=997.791 E(ELEC)=-19343.298 | | E(HARM)=0.000 E(CDIH)=9.339 E(NCS )=0.000 E(NOE )=24.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.443 E(kin)=30.426 temperature=2.113 | | Etotal =107.392 grad(E)=0.304 E(BOND)=26.887 E(ANGL)=21.152 | | E(DIHE)=6.145 E(IMPR)=10.488 E(VDW )=21.863 E(ELEC)=87.476 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=3.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10843.252 E(kin)=2911.800 temperature=202.248 | | Etotal =-13755.052 grad(E)=22.709 E(BOND)=1257.298 E(ANGL)=875.360 | | E(DIHE)=2284.259 E(IMPR)=227.073 E(VDW )=1029.420 E(ELEC)=-19460.303 | | E(HARM)=0.000 E(CDIH)=9.309 E(NCS )=0.000 E(NOE )=22.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10883.421 E(kin)=2872.667 temperature=199.530 | | Etotal =-13756.088 grad(E)=22.657 E(BOND)=1227.267 E(ANGL)=895.546 | | E(DIHE)=2286.696 E(IMPR)=228.010 E(VDW )=1044.058 E(ELEC)=-19468.889 | | E(HARM)=0.000 E(CDIH)=7.907 E(NCS )=0.000 E(NOE )=23.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.722 E(kin)=18.387 temperature=1.277 | | Etotal =31.161 grad(E)=0.150 E(BOND)=20.770 E(ANGL)=14.669 | | E(DIHE)=4.171 E(IMPR)=7.445 E(VDW )=12.896 E(ELEC)=28.366 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=2.203 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10804.956 E(kin)=2892.508 temperature=200.908 | | Etotal =-13697.464 grad(E)=22.810 E(BOND)=1234.406 E(ANGL)=894.415 | | E(DIHE)=2279.091 E(IMPR)=226.696 E(VDW )=1009.358 E(ELEC)=-19374.696 | | E(HARM)=0.000 E(CDIH)=8.981 E(NCS )=0.000 E(NOE )=24.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.557 E(kin)=30.167 temperature=2.095 | | Etotal =100.191 grad(E)=0.287 E(BOND)=25.827 E(ANGL)=19.743 | | E(DIHE)=7.207 E(IMPR)=9.845 E(VDW )=28.310 E(ELEC)=94.328 | | E(HARM)=0.000 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=3.297 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 velocity [A/ps] : 0.02065 0.00625 -0.01077 ang. mom. [amu A/ps] : -866.22704 35190.02780 -68962.07621 kin. ener. [Kcal/mol] : 0.16783 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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)=-11249.004 E(kin)=2485.233 temperature=172.619 | | Etotal =-13734.237 grad(E)=22.778 E(BOND)=1237.951 E(ANGL)=907.724 | | E(DIHE)=2284.259 E(IMPR)=234.872 E(VDW )=1029.420 E(ELEC)=-19460.303 | | E(HARM)=0.000 E(CDIH)=9.309 E(NCS )=0.000 E(NOE )=22.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11632.172 E(kin)=2528.801 temperature=175.645 | | Etotal =-14160.973 grad(E)=21.655 E(BOND)=1182.438 E(ANGL)=796.741 | | E(DIHE)=2269.245 E(IMPR)=209.252 E(VDW )=1021.255 E(ELEC)=-19668.368 | | E(HARM)=0.000 E(CDIH)=7.668 E(NCS )=0.000 E(NOE )=20.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11445.322 E(kin)=2567.379 temperature=178.325 | | Etotal =-14012.701 grad(E)=21.739 E(BOND)=1168.889 E(ANGL)=822.787 | | E(DIHE)=2277.208 E(IMPR)=209.874 E(VDW )=1046.143 E(ELEC)=-19568.465 | | E(HARM)=0.000 E(CDIH)=8.661 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)=117.027 E(kin)=23.895 temperature=1.660 | | Etotal =116.083 grad(E)=0.331 E(BOND)=33.152 E(ANGL)=23.598 | | E(DIHE)=9.997 E(IMPR)=7.130 E(VDW )=8.556 E(ELEC)=73.356 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=3.610 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11720.931 E(kin)=2496.995 temperature=173.436 | | Etotal =-14217.927 grad(E)=21.203 E(BOND)=1207.939 E(ANGL)=783.485 | | E(DIHE)=2269.042 E(IMPR)=195.448 E(VDW )=1019.617 E(ELEC)=-19720.548 | | E(HARM)=0.000 E(CDIH)=7.038 E(NCS )=0.000 E(NOE )=20.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11673.252 E(kin)=2528.924 temperature=175.654 | | Etotal =-14202.175 grad(E)=21.263 E(BOND)=1142.048 E(ANGL)=790.831 | | E(DIHE)=2270.414 E(IMPR)=203.855 E(VDW )=1033.670 E(ELEC)=-19677.512 | | E(HARM)=0.000 E(CDIH)=8.675 E(NCS )=0.000 E(NOE )=25.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.970 E(kin)=20.135 temperature=1.399 | | Etotal =28.519 grad(E)=0.171 E(BOND)=28.985 E(ANGL)=13.672 | | E(DIHE)=2.938 E(IMPR)=6.100 E(VDW )=18.733 E(ELEC)=29.375 | | E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=2.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11559.287 E(kin)=2548.152 temperature=176.989 | | Etotal =-14107.438 grad(E)=21.501 E(BOND)=1155.468 E(ANGL)=806.809 | | E(DIHE)=2273.811 E(IMPR)=206.864 E(VDW )=1039.907 E(ELEC)=-19622.989 | | E(HARM)=0.000 E(CDIH)=8.668 E(NCS )=0.000 E(NOE )=24.023 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.545 E(kin)=29.290 temperature=2.034 | | Etotal =126.962 grad(E)=0.355 E(BOND)=33.907 E(ANGL)=25.044 | | E(DIHE)=8.114 E(IMPR)=7.286 E(VDW )=15.842 E(ELEC)=78.069 | | E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=3.682 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11748.777 E(kin)=2494.734 temperature=173.279 | | Etotal =-14243.511 grad(E)=21.104 E(BOND)=1179.020 E(ANGL)=768.146 | | E(DIHE)=2275.427 E(IMPR)=207.843 E(VDW )=1094.606 E(ELEC)=-19804.039 | | E(HARM)=0.000 E(CDIH)=12.446 E(NCS )=0.000 E(NOE )=23.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11747.098 E(kin)=2522.644 temperature=175.218 | | Etotal =-14269.741 grad(E)=21.112 E(BOND)=1137.149 E(ANGL)=775.312 | | E(DIHE)=2278.709 E(IMPR)=200.392 E(VDW )=1067.565 E(ELEC)=-19758.952 | | E(HARM)=0.000 E(CDIH)=9.239 E(NCS )=0.000 E(NOE )=20.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.167 E(kin)=18.357 temperature=1.275 | | Etotal =20.512 grad(E)=0.202 E(BOND)=27.683 E(ANGL)=16.875 | | E(DIHE)=4.923 E(IMPR)=6.136 E(VDW )=16.611 E(ELEC)=29.939 | | E(HARM)=0.000 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=1.214 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11621.890 E(kin)=2539.649 temperature=176.399 | | Etotal =-14161.539 grad(E)=21.372 E(BOND)=1149.362 E(ANGL)=796.310 | | E(DIHE)=2275.444 E(IMPR)=204.707 E(VDW )=1049.126 E(ELEC)=-19668.310 | | E(HARM)=0.000 E(CDIH)=8.858 E(NCS )=0.000 E(NOE )=22.964 | | 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)=145.849 E(kin)=28.790 temperature=2.000 | | Etotal =129.385 grad(E)=0.362 E(BOND)=33.113 E(ANGL)=27.084 | | E(DIHE)=7.569 E(IMPR)=7.566 E(VDW )=20.719 E(ELEC)=92.032 | | E(HARM)=0.000 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=3.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11769.556 E(kin)=2533.450 temperature=175.968 | | Etotal =-14303.006 grad(E)=20.850 E(BOND)=1158.793 E(ANGL)=752.399 | | E(DIHE)=2273.986 E(IMPR)=199.638 E(VDW )=1093.570 E(ELEC)=-19808.933 | | E(HARM)=0.000 E(CDIH)=7.983 E(NCS )=0.000 E(NOE )=19.558 | | 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)=-11768.303 E(kin)=2522.747 temperature=175.225 | | Etotal =-14291.050 grad(E)=21.043 E(BOND)=1142.113 E(ANGL)=775.300 | | E(DIHE)=2270.350 E(IMPR)=203.217 E(VDW )=1108.969 E(ELEC)=-19822.175 | | E(HARM)=0.000 E(CDIH)=8.951 E(NCS )=0.000 E(NOE )=22.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.745 E(kin)=18.454 temperature=1.282 | | Etotal =20.860 grad(E)=0.192 E(BOND)=29.123 E(ANGL)=13.319 | | E(DIHE)=4.920 E(IMPR)=8.224 E(VDW )=19.609 E(ELEC)=26.849 | | E(HARM)=0.000 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=3.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11658.493 E(kin)=2535.423 temperature=176.105 | | Etotal =-14193.917 grad(E)=21.289 E(BOND)=1147.550 E(ANGL)=791.057 | | E(DIHE)=2274.171 E(IMPR)=204.334 E(VDW )=1064.087 E(ELEC)=-19706.776 | | E(HARM)=0.000 E(CDIH)=8.881 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.519 E(kin)=27.574 temperature=1.915 | | Etotal =125.734 grad(E)=0.358 E(BOND)=32.315 E(ANGL)=26.024 | | E(DIHE)=7.341 E(IMPR)=7.763 E(VDW )=33.008 E(ELEC)=104.746 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=3.444 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 velocity [A/ps] : 0.02638 -0.00426 0.03623 ang. mom. [amu A/ps] : 63676.23733 -5916.84871 -9864.45890 kin. ener. [Kcal/mol] : 0.58485 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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)=-12098.642 E(kin)=2178.035 temperature=151.282 | | Etotal =-14276.677 grad(E)=20.991 E(BOND)=1150.087 E(ANGL)=780.695 | | E(DIHE)=2273.986 E(IMPR)=206.377 E(VDW )=1093.570 E(ELEC)=-19808.933 | | E(HARM)=0.000 E(CDIH)=7.983 E(NCS )=0.000 E(NOE )=19.558 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12502.740 E(kin)=2166.815 temperature=150.503 | | Etotal =-14669.555 grad(E)=19.835 E(BOND)=1070.647 E(ANGL)=689.144 | | E(DIHE)=2268.099 E(IMPR)=190.054 E(VDW )=1127.046 E(ELEC)=-20048.659 | | E(HARM)=0.000 E(CDIH)=9.447 E(NCS )=0.000 E(NOE )=24.667 | | 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)=-12350.443 E(kin)=2208.604 temperature=153.405 | | Etotal =-14559.047 grad(E)=20.178 E(BOND)=1079.928 E(ANGL)=706.594 | | E(DIHE)=2270.283 E(IMPR)=194.169 E(VDW )=1090.212 E(ELEC)=-19931.098 | | E(HARM)=0.000 E(CDIH)=8.425 E(NCS )=0.000 E(NOE )=22.441 | | 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)=132.442 E(kin)=30.274 temperature=2.103 | | Etotal =113.762 grad(E)=0.342 E(BOND)=32.082 E(ANGL)=21.907 | | E(DIHE)=3.625 E(IMPR)=9.624 E(VDW )=13.523 E(ELEC)=89.114 | | E(HARM)=0.000 E(CDIH)=1.363 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 631569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12540.842 E(kin)=2136.902 temperature=148.425 | | Etotal =-14677.744 grad(E)=20.035 E(BOND)=1099.319 E(ANGL)=695.426 | | E(DIHE)=2271.233 E(IMPR)=193.495 E(VDW )=1170.920 E(ELEC)=-20135.249 | | E(HARM)=0.000 E(CDIH)=8.917 E(NCS )=0.000 E(NOE )=18.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12527.894 E(kin)=2163.539 temperature=150.275 | | Etotal =-14691.433 grad(E)=19.826 E(BOND)=1060.625 E(ANGL)=686.154 | | E(DIHE)=2274.646 E(IMPR)=184.293 E(VDW )=1151.577 E(ELEC)=-20080.188 | | E(HARM)=0.000 E(CDIH)=9.241 E(NCS )=0.000 E(NOE )=22.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.000 E(kin)=17.312 temperature=1.202 | | Etotal =20.378 grad(E)=0.154 E(BOND)=30.421 E(ANGL)=13.867 | | E(DIHE)=3.408 E(IMPR)=6.521 E(VDW )=15.939 E(ELEC)=44.498 | | E(HARM)=0.000 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=2.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12439.168 E(kin)=2186.072 temperature=151.840 | | Etotal =-14625.240 grad(E)=20.002 E(BOND)=1070.277 E(ANGL)=696.374 | | E(DIHE)=2272.464 E(IMPR)=189.231 E(VDW )=1120.894 E(ELEC)=-20005.643 | | E(HARM)=0.000 E(CDIH)=8.833 E(NCS )=0.000 E(NOE )=22.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.442 E(kin)=33.404 temperature=2.320 | | Etotal =105.167 grad(E)=0.318 E(BOND)=32.718 E(ANGL)=20.990 | | E(DIHE)=4.140 E(IMPR)=9.589 E(VDW )=34.057 E(ELEC)=102.556 | | E(HARM)=0.000 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=2.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12561.872 E(kin)=2161.309 temperature=150.120 | | Etotal =-14723.181 grad(E)=19.746 E(BOND)=1064.046 E(ANGL)=674.146 | | E(DIHE)=2258.947 E(IMPR)=186.815 E(VDW )=1144.176 E(ELEC)=-20080.197 | | E(HARM)=0.000 E(CDIH)=9.579 E(NCS )=0.000 E(NOE )=19.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12555.881 E(kin)=2162.604 temperature=150.210 | | Etotal =-14718.486 grad(E)=19.755 E(BOND)=1056.570 E(ANGL)=679.913 | | E(DIHE)=2262.798 E(IMPR)=186.258 E(VDW )=1146.801 E(ELEC)=-20082.490 | | E(HARM)=0.000 E(CDIH)=8.255 E(NCS )=0.000 E(NOE )=23.410 | | 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)=15.520 E(kin)=14.157 temperature=0.983 | | Etotal =19.061 grad(E)=0.121 E(BOND)=30.790 E(ANGL)=16.253 | | E(DIHE)=3.348 E(IMPR)=4.825 E(VDW )=23.465 E(ELEC)=34.884 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=1.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12478.072 E(kin)=2178.249 temperature=151.297 | | Etotal =-14656.322 grad(E)=19.920 E(BOND)=1065.708 E(ANGL)=690.887 | | E(DIHE)=2269.242 E(IMPR)=188.240 E(VDW )=1129.530 E(ELEC)=-20031.259 | | E(HARM)=0.000 E(CDIH)=8.640 E(NCS )=0.000 E(NOE )=22.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.489 E(kin)=30.546 temperature=2.122 | | Etotal =97.091 grad(E)=0.293 E(BOND)=32.732 E(ANGL)=21.023 | | E(DIHE)=5.994 E(IMPR)=8.428 E(VDW )=33.255 E(ELEC)=93.433 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=2.373 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12581.300 E(kin)=2131.622 temperature=148.058 | | Etotal =-14712.922 grad(E)=19.896 E(BOND)=1045.826 E(ANGL)=702.215 | | E(DIHE)=2269.674 E(IMPR)=200.123 E(VDW )=1194.911 E(ELEC)=-20157.283 | | E(HARM)=0.000 E(CDIH)=7.692 E(NCS )=0.000 E(NOE )=23.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12574.359 E(kin)=2161.621 temperature=150.142 | | Etotal =-14735.980 grad(E)=19.687 E(BOND)=1059.864 E(ANGL)=693.494 | | E(DIHE)=2263.037 E(IMPR)=184.572 E(VDW )=1164.066 E(ELEC)=-20129.125 | | E(HARM)=0.000 E(CDIH)=7.858 E(NCS )=0.000 E(NOE )=20.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.563 E(kin)=14.648 temperature=1.017 | | Etotal =17.401 grad(E)=0.122 E(BOND)=28.804 E(ANGL)=11.867 | | E(DIHE)=4.342 E(IMPR)=7.853 E(VDW )=20.434 E(ELEC)=47.990 | | E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=3.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12502.144 E(kin)=2174.092 temperature=151.008 | | Etotal =-14676.236 grad(E)=19.862 E(BOND)=1064.247 E(ANGL)=691.539 | | E(DIHE)=2267.691 E(IMPR)=187.323 E(VDW )=1138.164 E(ELEC)=-20055.725 | | E(HARM)=0.000 E(CDIH)=8.445 E(NCS )=0.000 E(NOE )=22.081 | | 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 200 steps ----------------------- | E(kin)+E(total)=111.741 E(kin)=28.378 temperature=1.971 | | Etotal =91.299 grad(E)=0.280 E(BOND)=31.896 E(ANGL)=19.182 | | E(DIHE)=6.235 E(IMPR)=8.439 E(VDW )=34.022 E(ELEC)=94.440 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=2.801 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 velocity [A/ps] : -0.01513 0.01028 -0.00558 ang. mom. [amu A/ps] : 3011.01372 -89848.69611 56376.81878 kin. ener. [Kcal/mol] : 0.10552 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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)=-12856.663 E(kin)=1823.015 temperature=126.623 | | Etotal =-14679.678 grad(E)=20.090 E(BOND)=1045.826 E(ANGL)=731.211 | | E(DIHE)=2269.674 E(IMPR)=204.372 E(VDW )=1194.911 E(ELEC)=-20157.283 | | E(HARM)=0.000 E(CDIH)=7.692 E(NCS )=0.000 E(NOE )=23.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13283.552 E(kin)=1835.519 temperature=127.491 | | Etotal =-15119.071 grad(E)=18.184 E(BOND)=973.316 E(ANGL)=600.128 | | E(DIHE)=2261.260 E(IMPR)=166.314 E(VDW )=1139.824 E(ELEC)=-20285.532 | | E(HARM)=0.000 E(CDIH)=8.104 E(NCS )=0.000 E(NOE )=17.516 | | 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)=-13114.362 E(kin)=1851.520 temperature=128.603 | | Etotal =-14965.882 grad(E)=18.666 E(BOND)=1002.878 E(ANGL)=646.090 | | E(DIHE)=2268.478 E(IMPR)=171.051 E(VDW )=1141.724 E(ELEC)=-20223.807 | | E(HARM)=0.000 E(CDIH)=7.311 E(NCS )=0.000 E(NOE )=20.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.640 E(kin)=23.030 temperature=1.600 | | Etotal =106.172 grad(E)=0.374 E(BOND)=20.540 E(ANGL)=27.494 | | E(DIHE)=5.081 E(IMPR)=6.996 E(VDW )=20.755 E(ELEC)=50.040 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=2.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13334.665 E(kin)=1804.336 temperature=125.325 | | Etotal =-15139.001 grad(E)=18.159 E(BOND)=998.780 E(ANGL)=620.032 | | E(DIHE)=2252.818 E(IMPR)=173.058 E(VDW )=1244.800 E(ELEC)=-20452.377 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=18.436 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13316.883 E(kin)=1804.952 temperature=125.368 | | Etotal =-15121.836 grad(E)=18.201 E(BOND)=979.991 E(ANGL)=610.677 | | E(DIHE)=2257.909 E(IMPR)=166.843 E(VDW )=1225.283 E(ELEC)=-20391.437 | | E(HARM)=0.000 E(CDIH)=6.795 E(NCS )=0.000 E(NOE )=22.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.380 E(kin)=14.862 temperature=1.032 | | Etotal =15.674 grad(E)=0.174 E(BOND)=19.450 E(ANGL)=12.522 | | E(DIHE)=3.292 E(IMPR)=5.332 E(VDW )=40.340 E(ELEC)=52.995 | | E(HARM)=0.000 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=1.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13215.623 E(kin)=1828.236 temperature=126.986 | | Etotal =-15043.859 grad(E)=18.434 E(BOND)=991.434 E(ANGL)=628.383 | | E(DIHE)=2263.193 E(IMPR)=168.947 E(VDW )=1183.503 E(ELEC)=-20307.622 | | E(HARM)=0.000 E(CDIH)=7.053 E(NCS )=0.000 E(NOE )=21.248 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.982 E(kin)=30.295 temperature=2.104 | | Etotal =108.810 grad(E)=0.373 E(BOND)=23.044 E(ANGL)=27.747 | | E(DIHE)=6.801 E(IMPR)=6.566 E(VDW )=52.674 E(ELEC)=98.393 | | E(HARM)=0.000 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=2.211 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13343.488 E(kin)=1827.975 temperature=126.967 | | Etotal =-15171.464 grad(E)=18.100 E(BOND)=947.464 E(ANGL)=615.997 | | E(DIHE)=2263.603 E(IMPR)=154.953 E(VDW )=1260.200 E(ELEC)=-20444.930 | | E(HARM)=0.000 E(CDIH)=7.473 E(NCS )=0.000 E(NOE )=23.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13345.963 E(kin)=1801.444 temperature=125.125 | | Etotal =-15147.407 grad(E)=18.135 E(BOND)=973.598 E(ANGL)=605.584 | | E(DIHE)=2261.771 E(IMPR)=164.291 E(VDW )=1247.921 E(ELEC)=-20429.274 | | E(HARM)=0.000 E(CDIH)=6.525 E(NCS )=0.000 E(NOE )=22.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.357 E(kin)=10.683 temperature=0.742 | | Etotal =10.558 grad(E)=0.147 E(BOND)=21.410 E(ANGL)=9.094 | | E(DIHE)=3.533 E(IMPR)=5.301 E(VDW )=6.194 E(ELEC)=23.762 | | E(HARM)=0.000 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=3.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13259.070 E(kin)=1819.306 temperature=126.365 | | Etotal =-15078.375 grad(E)=18.334 E(BOND)=985.489 E(ANGL)=620.784 | | E(DIHE)=2262.719 E(IMPR)=167.395 E(VDW )=1204.976 E(ELEC)=-20348.173 | | E(HARM)=0.000 E(CDIH)=6.877 E(NCS )=0.000 E(NOE )=21.558 | | 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 150 steps ----------------------- | E(kin)+E(total)=125.508 E(kin)=28.450 temperature=1.976 | | Etotal =101.552 grad(E)=0.346 E(BOND)=24.032 E(ANGL)=25.619 | | E(DIHE)=5.954 E(IMPR)=6.552 E(VDW )=52.770 E(ELEC)=99.655 | | E(HARM)=0.000 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=2.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13381.508 E(kin)=1802.150 temperature=125.174 | | Etotal =-15183.658 grad(E)=17.801 E(BOND)=949.240 E(ANGL)=608.040 | | E(DIHE)=2252.919 E(IMPR)=167.610 E(VDW )=1176.268 E(ELEC)=-20365.565 | | E(HARM)=0.000 E(CDIH)=6.605 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13381.737 E(kin)=1803.468 temperature=125.265 | | Etotal =-15185.205 grad(E)=18.000 E(BOND)=974.733 E(ANGL)=607.189 | | E(DIHE)=2256.892 E(IMPR)=170.529 E(VDW )=1215.847 E(ELEC)=-20439.634 | | E(HARM)=0.000 E(CDIH)=7.222 E(NCS )=0.000 E(NOE )=22.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.498 E(kin)=15.772 temperature=1.096 | | Etotal =13.744 grad(E)=0.137 E(BOND)=15.841 E(ANGL)=14.105 | | E(DIHE)=5.223 E(IMPR)=6.134 E(VDW )=26.085 E(ELEC)=37.828 | | E(HARM)=0.000 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=2.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13289.736 E(kin)=1815.346 temperature=126.090 | | Etotal =-15105.083 grad(E)=18.251 E(BOND)=982.800 E(ANGL)=617.385 | | E(DIHE)=2261.262 E(IMPR)=168.179 E(VDW )=1207.694 E(ELEC)=-20371.038 | | E(HARM)=0.000 E(CDIH)=6.963 E(NCS )=0.000 E(NOE )=21.673 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.114 E(kin)=26.763 temperature=1.859 | | Etotal =99.608 grad(E)=0.340 E(BOND)=22.750 E(ANGL)=24.014 | | E(DIHE)=6.307 E(IMPR)=6.591 E(VDW )=47.757 E(ELEC)=96.822 | | E(HARM)=0.000 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=2.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 velocity [A/ps] : 0.01013 -0.02049 0.00312 ang. mom. [amu A/ps] : -15130.78053 90058.91047 -66354.31284 kin. ener. [Kcal/mol] : 0.15354 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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)=-13726.256 E(kin)=1435.349 temperature=99.696 | | Etotal =-15161.605 grad(E)=17.928 E(BOND)=949.240 E(ANGL)=630.093 | | E(DIHE)=2252.919 E(IMPR)=167.610 E(VDW )=1176.268 E(ELEC)=-20365.565 | | E(HARM)=0.000 E(CDIH)=6.605 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 | ------------------------------------------------------------------------------- NBONDS: found 636973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14104.912 E(kin)=1461.293 temperature=101.498 | | Etotal =-15566.205 grad(E)=16.187 E(BOND)=876.902 E(ANGL)=513.463 | | E(DIHE)=2265.166 E(IMPR)=140.137 E(VDW )=1242.134 E(ELEC)=-20634.397 | | E(HARM)=0.000 E(CDIH)=7.488 E(NCS )=0.000 E(NOE )=22.901 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13949.567 E(kin)=1486.120 temperature=103.223 | | Etotal =-15435.686 grad(E)=16.644 E(BOND)=911.672 E(ANGL)=553.620 | | E(DIHE)=2258.407 E(IMPR)=156.678 E(VDW )=1205.663 E(ELEC)=-20549.022 | | E(HARM)=0.000 E(CDIH)=6.558 E(NCS )=0.000 E(NOE )=20.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.182 E(kin)=21.731 temperature=1.509 | | Etotal =102.574 grad(E)=0.374 E(BOND)=18.062 E(ANGL)=24.636 | | E(DIHE)=5.146 E(IMPR)=6.552 E(VDW )=15.523 E(ELEC)=80.377 | | E(HARM)=0.000 E(CDIH)=1.089 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 | ------------------------------------------------------------------------------- NBONDS: found 637741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14156.259 E(kin)=1429.929 temperature=99.320 | | Etotal =-15586.188 grad(E)=16.131 E(BOND)=888.346 E(ANGL)=510.190 | | E(DIHE)=2247.776 E(IMPR)=161.089 E(VDW )=1318.943 E(ELEC)=-20738.409 | | E(HARM)=0.000 E(CDIH)=6.529 E(NCS )=0.000 E(NOE )=19.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14131.724 E(kin)=1445.094 temperature=100.373 | | Etotal =-15576.818 grad(E)=16.177 E(BOND)=898.167 E(ANGL)=523.691 | | E(DIHE)=2257.816 E(IMPR)=151.922 E(VDW )=1298.828 E(ELEC)=-20733.993 | | E(HARM)=0.000 E(CDIH)=6.523 E(NCS )=0.000 E(NOE )=20.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.458 E(kin)=8.716 temperature=0.605 | | Etotal =17.388 grad(E)=0.136 E(BOND)=9.980 E(ANGL)=9.104 | | E(DIHE)=4.289 E(IMPR)=4.293 E(VDW )=25.081 E(ELEC)=38.174 | | E(HARM)=0.000 E(CDIH)=0.988 E(NCS )=0.000 E(NOE )=1.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14040.645 E(kin)=1465.607 temperature=101.798 | | Etotal =-15506.252 grad(E)=16.410 E(BOND)=904.919 E(ANGL)=538.656 | | E(DIHE)=2258.111 E(IMPR)=154.300 E(VDW )=1252.246 E(ELEC)=-20641.507 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=20.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.142 E(kin)=26.361 temperature=1.831 | | Etotal =101.938 grad(E)=0.365 E(BOND)=16.079 E(ANGL)=23.850 | | E(DIHE)=4.746 E(IMPR)=6.028 E(VDW )=51.038 E(ELEC)=111.859 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=2.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14159.485 E(kin)=1439.577 temperature=99.990 | | Etotal =-15599.063 grad(E)=16.134 E(BOND)=896.501 E(ANGL)=532.093 | | E(DIHE)=2259.451 E(IMPR)=144.840 E(VDW )=1299.912 E(ELEC)=-20759.467 | | E(HARM)=0.000 E(CDIH)=8.882 E(NCS )=0.000 E(NOE )=18.725 | | 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)=-14165.445 E(kin)=1440.447 temperature=100.051 | | Etotal =-15605.892 grad(E)=16.075 E(BOND)=897.355 E(ANGL)=518.912 | | E(DIHE)=2252.320 E(IMPR)=148.790 E(VDW )=1324.660 E(ELEC)=-20776.345 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=22.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.678 E(kin)=10.602 temperature=0.736 | | Etotal =10.921 grad(E)=0.146 E(BOND)=11.173 E(ANGL)=8.063 | | E(DIHE)=4.360 E(IMPR)=4.513 E(VDW )=14.137 E(ELEC)=17.838 | | E(HARM)=0.000 E(CDIH)=1.047 E(NCS )=0.000 E(NOE )=2.645 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14082.245 E(kin)=1457.220 temperature=101.216 | | Etotal =-15539.466 grad(E)=16.298 E(BOND)=902.398 E(ANGL)=532.075 | | E(DIHE)=2256.181 E(IMPR)=152.463 E(VDW )=1276.384 E(ELEC)=-20686.453 | | E(HARM)=0.000 E(CDIH)=6.378 E(NCS )=0.000 E(NOE )=21.109 | | 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 150 steps ----------------------- | E(kin)+E(total)=116.538 E(kin)=25.326 temperature=1.759 | | Etotal =95.779 grad(E)=0.348 E(BOND)=15.056 E(ANGL)=22.080 | | E(DIHE)=5.367 E(IMPR)=6.145 E(VDW )=54.484 E(ELEC)=111.750 | | E(HARM)=0.000 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=2.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14171.712 E(kin)=1441.023 temperature=100.091 | | Etotal =-15612.735 grad(E)=16.272 E(BOND)=897.709 E(ANGL)=538.024 | | E(DIHE)=2251.640 E(IMPR)=150.845 E(VDW )=1295.338 E(ELEC)=-20772.529 | | E(HARM)=0.000 E(CDIH)=7.292 E(NCS )=0.000 E(NOE )=18.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14170.223 E(kin)=1441.423 temperature=100.118 | | Etotal =-15611.646 grad(E)=16.053 E(BOND)=895.828 E(ANGL)=523.989 | | E(DIHE)=2256.204 E(IMPR)=143.841 E(VDW )=1279.045 E(ELEC)=-20739.192 | | E(HARM)=0.000 E(CDIH)=6.759 E(NCS )=0.000 E(NOE )=21.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.749 E(kin)=7.792 temperature=0.541 | | Etotal =7.757 grad(E)=0.100 E(BOND)=12.843 E(ANGL)=8.693 | | E(DIHE)=2.454 E(IMPR)=5.028 E(VDW )=16.964 E(ELEC)=27.291 | | E(HARM)=0.000 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=2.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14104.240 E(kin)=1453.271 temperature=100.941 | | Etotal =-15557.511 grad(E)=16.237 E(BOND)=900.755 E(ANGL)=530.053 | | E(DIHE)=2256.187 E(IMPR)=150.308 E(VDW )=1277.049 E(ELEC)=-20699.638 | | E(HARM)=0.000 E(CDIH)=6.473 E(NCS )=0.000 E(NOE )=21.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.902 E(kin)=23.303 temperature=1.619 | | Etotal =88.725 grad(E)=0.323 E(BOND)=14.810 E(ANGL)=19.920 | | E(DIHE)=4.807 E(IMPR)=6.970 E(VDW )=47.955 E(ELEC)=100.368 | | E(HARM)=0.000 E(CDIH)=1.101 E(NCS )=0.000 E(NOE )=2.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 velocity [A/ps] : -0.01992 0.00814 -0.01224 ang. mom. [amu A/ps] : 45616.84181 57230.06536 2613.50694 kin. ener. [Kcal/mol] : 0.17690 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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)=-14556.703 E(kin)=1056.032 temperature=73.350 | | Etotal =-15612.735 grad(E)=16.272 E(BOND)=897.709 E(ANGL)=538.024 | | E(DIHE)=2251.640 E(IMPR)=150.845 E(VDW )=1295.338 E(ELEC)=-20772.529 | | E(HARM)=0.000 E(CDIH)=7.292 E(NCS )=0.000 E(NOE )=18.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14926.995 E(kin)=1101.704 temperature=76.522 | | Etotal =-16028.699 grad(E)=14.154 E(BOND)=805.499 E(ANGL)=440.230 | | E(DIHE)=2255.888 E(IMPR)=133.838 E(VDW )=1285.161 E(ELEC)=-20973.265 | | E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=18.244 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14782.740 E(kin)=1125.441 temperature=78.171 | | Etotal =-15908.181 grad(E)=14.559 E(BOND)=831.466 E(ANGL)=466.378 | | E(DIHE)=2253.126 E(IMPR)=130.852 E(VDW )=1260.475 E(ELEC)=-20875.945 | | E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=19.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.570 E(kin)=24.672 temperature=1.714 | | Etotal =101.781 grad(E)=0.440 E(BOND)=21.216 E(ANGL)=18.997 | | E(DIHE)=1.725 E(IMPR)=6.779 E(VDW )=22.694 E(ELEC)=58.513 | | E(HARM)=0.000 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=1.558 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14971.484 E(kin)=1086.372 temperature=75.457 | | Etotal =-16057.855 grad(E)=13.810 E(BOND)=811.035 E(ANGL)=437.980 | | E(DIHE)=2238.690 E(IMPR)=131.750 E(VDW )=1352.902 E(ELEC)=-21056.333 | | E(HARM)=0.000 E(CDIH)=6.590 E(NCS )=0.000 E(NOE )=19.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14952.332 E(kin)=1084.622 temperature=75.336 | | Etotal =-16036.954 grad(E)=14.037 E(BOND)=813.411 E(ANGL)=440.801 | | E(DIHE)=2246.513 E(IMPR)=131.802 E(VDW )=1328.481 E(ELEC)=-21024.269 | | E(HARM)=0.000 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=20.323 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.190 E(kin)=9.990 temperature=0.694 | | Etotal =13.577 grad(E)=0.240 E(BOND)=10.080 E(ANGL)=9.366 | | E(DIHE)=4.899 E(IMPR)=3.447 E(VDW )=22.090 E(ELEC)=30.359 | | E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=1.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14867.536 E(kin)=1105.032 temperature=76.753 | | Etotal =-15972.568 grad(E)=14.298 E(BOND)=822.438 E(ANGL)=453.589 | | E(DIHE)=2249.819 E(IMPR)=131.327 E(VDW )=1294.478 E(ELEC)=-20950.107 | | E(HARM)=0.000 E(CDIH)=6.027 E(NCS )=0.000 E(NOE )=19.860 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.928 E(kin)=27.763 temperature=1.928 | | Etotal =97.044 grad(E)=0.440 E(BOND)=18.904 E(ANGL)=19.694 | | E(DIHE)=4.941 E(IMPR)=5.398 E(VDW )=40.715 E(ELEC)=87.594 | | E(HARM)=0.000 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=1.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14997.794 E(kin)=1087.483 temperature=75.534 | | Etotal =-16085.277 grad(E)=13.833 E(BOND)=804.977 E(ANGL)=428.825 | | E(DIHE)=2257.766 E(IMPR)=131.133 E(VDW )=1362.297 E(ELEC)=-21097.622 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=22.860 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14987.837 E(kin)=1083.053 temperature=75.227 | | Etotal =-16070.890 grad(E)=13.935 E(BOND)=813.924 E(ANGL)=439.920 | | E(DIHE)=2249.620 E(IMPR)=131.119 E(VDW )=1347.674 E(ELEC)=-21080.633 | | E(HARM)=0.000 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=21.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.992 E(kin)=8.307 temperature=0.577 | | Etotal =9.893 grad(E)=0.188 E(BOND)=10.566 E(ANGL)=9.790 | | E(DIHE)=3.961 E(IMPR)=4.008 E(VDW )=4.975 E(ELEC)=8.602 | | E(HARM)=0.000 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=2.209 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14907.637 E(kin)=1097.705 temperature=76.244 | | Etotal =-16005.342 grad(E)=14.177 E(BOND)=819.600 E(ANGL)=449.033 | | E(DIHE)=2249.753 E(IMPR)=131.258 E(VDW )=1312.210 E(ELEC)=-20993.616 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=20.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.524 E(kin)=25.381 temperature=1.763 | | Etotal =91.974 grad(E)=0.413 E(BOND)=17.075 E(ANGL)=18.222 | | E(DIHE)=4.639 E(IMPR)=4.979 E(VDW )=41.740 E(ELEC)=94.476 | | E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=1.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14980.868 E(kin)=1076.679 temperature=74.784 | | Etotal =-16057.547 grad(E)=13.984 E(BOND)=797.597 E(ANGL)=442.732 | | E(DIHE)=2250.002 E(IMPR)=127.644 E(VDW )=1328.488 E(ELEC)=-21031.186 | | E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=21.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14991.541 E(kin)=1077.636 temperature=74.850 | | Etotal =-16069.177 grad(E)=13.912 E(BOND)=813.630 E(ANGL)=439.778 | | E(DIHE)=2250.724 E(IMPR)=131.020 E(VDW )=1350.103 E(ELEC)=-21081.414 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=20.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.523 E(kin)=8.197 temperature=0.569 | | Etotal =9.148 grad(E)=0.100 E(BOND)=9.348 E(ANGL)=6.750 | | E(DIHE)=4.478 E(IMPR)=4.570 E(VDW )=16.237 E(ELEC)=24.546 | | E(HARM)=0.000 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=2.073 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14928.613 E(kin)=1092.688 temperature=75.896 | | Etotal =-16021.301 grad(E)=14.111 E(BOND)=818.108 E(ANGL)=446.719 | | E(DIHE)=2249.996 E(IMPR)=131.198 E(VDW )=1321.683 E(ELEC)=-21015.565 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=20.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.026 E(kin)=23.989 temperature=1.666 | | Etotal =84.436 grad(E)=0.379 E(BOND)=15.722 E(ANGL)=16.627 | | E(DIHE)=4.618 E(IMPR)=4.881 E(VDW )=40.519 E(ELEC)=91.051 | | E(HARM)=0.000 E(CDIH)=1.101 E(NCS )=0.000 E(NOE )=1.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 velocity [A/ps] : -0.00592 0.00810 -0.00473 ang. mom. [amu A/ps] : 70572.96572 9438.43111-120844.12943 kin. ener. [Kcal/mol] : 0.03550 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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)=-15336.105 E(kin)=721.441 temperature=50.110 | | Etotal =-16057.547 grad(E)=13.984 E(BOND)=797.597 E(ANGL)=442.732 | | E(DIHE)=2250.002 E(IMPR)=127.644 E(VDW )=1328.488 E(ELEC)=-21031.186 | | E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=21.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15705.306 E(kin)=731.599 temperature=50.815 | | Etotal =-16436.904 grad(E)=11.675 E(BOND)=730.612 E(ANGL)=377.570 | | E(DIHE)=2246.477 E(IMPR)=107.801 E(VDW )=1368.137 E(ELEC)=-21294.467 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=22.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15572.123 E(kin)=764.808 temperature=53.122 | | Etotal =-16336.931 grad(E)=12.017 E(BOND)=743.510 E(ANGL)=384.518 | | E(DIHE)=2245.915 E(IMPR)=115.150 E(VDW )=1328.900 E(ELEC)=-21180.950 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=19.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.788 E(kin)=25.790 temperature=1.791 | | Etotal =93.559 grad(E)=0.521 E(BOND)=15.163 E(ANGL)=15.542 | | E(DIHE)=1.147 E(IMPR)=3.278 E(VDW )=17.825 E(ELEC)=75.959 | | E(HARM)=0.000 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=1.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15771.426 E(kin)=721.724 temperature=50.129 | | Etotal =-16493.150 grad(E)=11.109 E(BOND)=732.585 E(ANGL)=368.134 | | E(DIHE)=2242.441 E(IMPR)=114.644 E(VDW )=1403.914 E(ELEC)=-21379.527 | | E(HARM)=0.000 E(CDIH)=6.470 E(NCS )=0.000 E(NOE )=18.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15743.120 E(kin)=727.277 temperature=50.515 | | Etotal =-16470.397 grad(E)=11.386 E(BOND)=727.401 E(ANGL)=363.414 | | E(DIHE)=2246.430 E(IMPR)=110.615 E(VDW )=1395.764 E(ELEC)=-21340.495 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=20.946 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.291 E(kin)=9.208 temperature=0.640 | | Etotal =21.665 grad(E)=0.221 E(BOND)=6.781 E(ANGL)=7.979 | | E(DIHE)=2.757 E(IMPR)=3.416 E(VDW )=14.021 E(ELEC)=34.394 | | E(HARM)=0.000 E(CDIH)=0.788 E(NCS )=0.000 E(NOE )=1.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15657.622 E(kin)=746.042 temperature=51.819 | | Etotal =-16403.664 grad(E)=11.702 E(BOND)=735.455 E(ANGL)=373.966 | | E(DIHE)=2246.173 E(IMPR)=112.882 E(VDW )=1362.332 E(ELEC)=-21260.723 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=20.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.366 E(kin)=26.965 temperature=1.873 | | Etotal =95.208 grad(E)=0.510 E(BOND)=14.241 E(ANGL)=16.246 | | E(DIHE)=2.127 E(IMPR)=4.043 E(VDW )=37.079 E(ELEC)=99.196 | | E(HARM)=0.000 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=1.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15779.297 E(kin)=733.946 temperature=50.978 | | Etotal =-16513.242 grad(E)=11.061 E(BOND)=714.434 E(ANGL)=359.659 | | E(DIHE)=2243.460 E(IMPR)=109.065 E(VDW )=1408.739 E(ELEC)=-21373.195 | | E(HARM)=0.000 E(CDIH)=6.735 E(NCS )=0.000 E(NOE )=17.860 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15775.388 E(kin)=721.280 temperature=50.099 | | Etotal =-16496.667 grad(E)=11.257 E(BOND)=726.252 E(ANGL)=362.529 | | E(DIHE)=2244.173 E(IMPR)=106.836 E(VDW )=1423.840 E(ELEC)=-21384.537 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=18.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.259 E(kin)=7.291 temperature=0.506 | | Etotal =7.232 grad(E)=0.134 E(BOND)=7.356 E(ANGL)=7.315 | | E(DIHE)=1.936 E(IMPR)=3.170 E(VDW )=9.267 E(ELEC)=12.986 | | E(HARM)=0.000 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=0.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15696.877 E(kin)=737.788 temperature=51.245 | | Etotal =-16434.665 grad(E)=11.553 E(BOND)=732.388 E(ANGL)=370.154 | | E(DIHE)=2245.506 E(IMPR)=110.867 E(VDW )=1382.834 E(ELEC)=-21301.994 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=19.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.463 E(kin)=25.273 temperature=1.755 | | Etotal =89.346 grad(E)=0.472 E(BOND)=13.117 E(ANGL)=14.929 | | E(DIHE)=2.270 E(IMPR)=4.730 E(VDW )=42.260 E(ELEC)=100.114 | | E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=1.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15737.482 E(kin)=718.229 temperature=49.887 | | Etotal =-16455.710 grad(E)=11.658 E(BOND)=721.653 E(ANGL)=381.572 | | E(DIHE)=2242.583 E(IMPR)=114.005 E(VDW )=1398.954 E(ELEC)=-21335.879 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=15.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15762.618 E(kin)=714.674 temperature=49.640 | | Etotal =-16477.292 grad(E)=11.310 E(BOND)=724.342 E(ANGL)=366.986 | | E(DIHE)=2247.746 E(IMPR)=105.751 E(VDW )=1395.136 E(ELEC)=-21341.587 | | E(HARM)=0.000 E(CDIH)=5.883 E(NCS )=0.000 E(NOE )=18.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.240 E(kin)=5.595 temperature=0.389 | | Etotal =15.809 grad(E)=0.128 E(BOND)=6.514 E(ANGL)=7.953 | | E(DIHE)=2.441 E(IMPR)=3.968 E(VDW )=8.202 E(ELEC)=18.712 | | E(HARM)=0.000 E(CDIH)=0.712 E(NCS )=0.000 E(NOE )=1.305 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15713.312 E(kin)=732.009 temperature=50.844 | | Etotal =-16445.322 grad(E)=11.493 E(BOND)=730.376 E(ANGL)=369.362 | | E(DIHE)=2246.066 E(IMPR)=109.588 E(VDW )=1385.910 E(ELEC)=-21311.892 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=19.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.891 E(kin)=24.229 temperature=1.683 | | Etotal =79.939 grad(E)=0.427 E(BOND)=12.321 E(ANGL)=13.596 | | E(DIHE)=2.509 E(IMPR)=5.062 E(VDW )=37.211 E(ELEC)=88.874 | | E(HARM)=0.000 E(CDIH)=0.837 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 velocity [A/ps] : 0.00715 -0.01415 -0.00897 ang. mom. [amu A/ps] : -22006.32240 40856.42397 14021.69325 kin. ener. [Kcal/mol] : 0.09576 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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)=-16096.763 E(kin)=358.947 temperature=24.932 | | Etotal =-16455.710 grad(E)=11.658 E(BOND)=721.653 E(ANGL)=381.572 | | E(DIHE)=2242.583 E(IMPR)=114.005 E(VDW )=1398.954 E(ELEC)=-21335.879 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=15.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16484.034 E(kin)=374.384 temperature=26.004 | | Etotal =-16858.418 grad(E)=8.079 E(BOND)=640.774 E(ANGL)=292.853 | | E(DIHE)=2240.626 E(IMPR)=89.890 E(VDW )=1405.697 E(ELEC)=-21550.795 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=18.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16345.317 E(kin)=406.996 temperature=28.269 | | Etotal =-16752.313 grad(E)=8.790 E(BOND)=652.564 E(ANGL)=303.337 | | E(DIHE)=2243.528 E(IMPR)=92.837 E(VDW )=1378.733 E(ELEC)=-21446.244 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=17.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.866 E(kin)=26.962 temperature=1.873 | | Etotal =95.875 grad(E)=0.706 E(BOND)=17.334 E(ANGL)=19.358 | | E(DIHE)=1.995 E(IMPR)=4.544 E(VDW )=15.214 E(ELEC)=64.728 | | E(HARM)=0.000 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=0.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16535.461 E(kin)=365.537 temperature=25.389 | | Etotal =-16900.998 grad(E)=7.817 E(BOND)=649.550 E(ANGL)=283.484 | | E(DIHE)=2233.325 E(IMPR)=91.244 E(VDW )=1469.862 E(ELEC)=-21651.303 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=17.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16513.834 E(kin)=365.966 temperature=25.419 | | Etotal =-16879.800 grad(E)=7.938 E(BOND)=638.726 E(ANGL)=282.762 | | E(DIHE)=2238.072 E(IMPR)=87.576 E(VDW )=1464.743 E(ELEC)=-21615.518 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=18.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.516 E(kin)=6.901 temperature=0.479 | | Etotal =14.033 grad(E)=0.229 E(BOND)=6.660 E(ANGL)=5.312 | | E(DIHE)=2.024 E(IMPR)=2.351 E(VDW )=30.422 E(ELEC)=39.852 | | E(HARM)=0.000 E(CDIH)=0.548 E(NCS )=0.000 E(NOE )=1.425 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16429.576 E(kin)=386.481 temperature=26.844 | | Etotal =-16816.057 grad(E)=8.364 E(BOND)=645.645 E(ANGL)=293.049 | | E(DIHE)=2240.800 E(IMPR)=90.206 E(VDW )=1421.738 E(ELEC)=-21530.881 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=18.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.899 E(kin)=28.428 temperature=1.975 | | Etotal =93.583 grad(E)=0.676 E(BOND)=14.842 E(ANGL)=17.530 | | E(DIHE)=3.388 E(IMPR)=4.473 E(VDW )=49.274 E(ELEC)=100.261 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=1.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16529.551 E(kin)=366.095 temperature=25.428 | | Etotal =-16895.647 grad(E)=7.834 E(BOND)=638.155 E(ANGL)=279.370 | | E(DIHE)=2238.751 E(IMPR)=87.334 E(VDW )=1441.670 E(ELEC)=-21603.458 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=18.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16538.334 E(kin)=359.256 temperature=24.953 | | Etotal =-16897.590 grad(E)=7.811 E(BOND)=635.569 E(ANGL)=278.676 | | E(DIHE)=2236.457 E(IMPR)=89.002 E(VDW )=1455.499 E(ELEC)=-21616.209 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=18.631 | | 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)=4.648 E(kin)=5.387 temperature=0.374 | | Etotal =7.192 grad(E)=0.106 E(BOND)=6.143 E(ANGL)=3.698 | | E(DIHE)=2.030 E(IMPR)=2.148 E(VDW )=7.057 E(ELEC)=12.918 | | E(HARM)=0.000 E(CDIH)=0.658 E(NCS )=0.000 E(NOE )=0.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16465.828 E(kin)=377.406 temperature=26.214 | | Etotal =-16843.234 grad(E)=8.179 E(BOND)=642.287 E(ANGL)=288.258 | | E(DIHE)=2239.352 E(IMPR)=89.805 E(VDW )=1432.992 E(ELEC)=-21559.324 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=18.447 | | 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 150 steps ----------------------- | E(kin)+E(total)=109.820 E(kin)=26.705 temperature=1.855 | | Etotal =85.633 grad(E)=0.613 E(BOND)=13.491 E(ANGL)=15.979 | | E(DIHE)=3.636 E(IMPR)=3.898 E(VDW )=43.457 E(ELEC)=91.516 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=1.123 | | 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 650652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16498.293 E(kin)=353.237 temperature=24.535 | | Etotal =-16851.530 grad(E)=8.224 E(BOND)=643.379 E(ANGL)=286.938 | | E(DIHE)=2240.324 E(IMPR)=92.867 E(VDW )=1441.306 E(ELEC)=-21580.434 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=19.009 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16517.054 E(kin)=355.933 temperature=24.722 | | Etotal =-16872.987 grad(E)=7.919 E(BOND)=637.304 E(ANGL)=284.516 | | E(DIHE)=2240.351 E(IMPR)=92.499 E(VDW )=1422.937 E(ELEC)=-21573.345 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=18.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.948 E(kin)=3.960 temperature=0.275 | | Etotal =11.382 grad(E)=0.129 E(BOND)=5.075 E(ANGL)=4.785 | | E(DIHE)=1.392 E(IMPR)=1.949 E(VDW )=10.029 E(ELEC)=13.494 | | E(HARM)=0.000 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=0.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16478.635 E(kin)=372.038 temperature=25.841 | | Etotal =-16850.672 grad(E)=8.114 E(BOND)=641.041 E(ANGL)=287.323 | | E(DIHE)=2239.602 E(IMPR)=90.478 E(VDW )=1430.478 E(ELEC)=-21562.829 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=18.364 | | 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 200 steps ----------------------- | E(kin)+E(total)=97.786 E(kin)=25.005 temperature=1.737 | | Etotal =75.486 grad(E)=0.547 E(BOND)=12.149 E(ANGL)=14.137 | | E(DIHE)=3.253 E(IMPR)=3.703 E(VDW )=38.216 E(ELEC)=79.773 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=1.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.53478 -12.32584 -1.96473 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= 14490 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16851.530 grad(E)=8.224 E(BOND)=643.379 E(ANGL)=286.938 | | E(DIHE)=2240.324 E(IMPR)=92.867 E(VDW )=1441.306 E(ELEC)=-21580.434 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=19.009 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16859.601 grad(E)=7.919 E(BOND)=639.795 E(ANGL)=283.841 | | E(DIHE)=2240.240 E(IMPR)=91.935 E(VDW )=1441.167 E(ELEC)=-21580.670 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=19.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16918.443 grad(E)=5.461 E(BOND)=612.559 E(ANGL)=261.890 | | E(DIHE)=2239.524 E(IMPR)=86.223 E(VDW )=1440.006 E(ELEC)=-21582.796 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=18.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16961.882 grad(E)=4.803 E(BOND)=585.905 E(ANGL)=249.410 | | E(DIHE)=2238.410 E(IMPR)=88.503 E(VDW )=1438.268 E(ELEC)=-21586.765 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=18.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16977.807 grad(E)=6.999 E(BOND)=567.778 E(ANGL)=246.339 | | E(DIHE)=2238.208 E(IMPR)=97.331 E(VDW )=1435.729 E(ELEC)=-21587.721 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=18.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16985.755 grad(E)=4.076 E(BOND)=572.275 E(ANGL)=246.689 | | E(DIHE)=2238.255 E(IMPR)=83.327 E(VDW )=1436.610 E(ELEC)=-21587.373 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=18.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17010.292 grad(E)=2.441 E(BOND)=560.778 E(ANGL)=239.393 | | E(DIHE)=2238.489 E(IMPR)=78.968 E(VDW )=1434.624 E(ELEC)=-21586.973 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=18.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17015.778 grad(E)=2.986 E(BOND)=557.666 E(ANGL)=236.241 | | E(DIHE)=2238.726 E(IMPR)=80.540 E(VDW )=1433.268 E(ELEC)=-21586.675 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=18.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17024.356 grad(E)=4.169 E(BOND)=554.815 E(ANGL)=231.805 | | E(DIHE)=2238.207 E(IMPR)=83.250 E(VDW )=1430.771 E(ELEC)=-21587.274 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=18.783 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17026.755 grad(E)=2.677 E(BOND)=554.961 E(ANGL)=232.707 | | E(DIHE)=2238.355 E(IMPR)=78.584 E(VDW )=1431.537 E(ELEC)=-21587.083 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=18.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17037.861 grad(E)=2.217 E(BOND)=552.626 E(ANGL)=229.739 | | E(DIHE)=2238.116 E(IMPR)=77.106 E(VDW )=1429.522 E(ELEC)=-21588.817 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=18.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17038.654 grad(E)=2.839 E(BOND)=552.468 E(ANGL)=229.100 | | E(DIHE)=2238.046 E(IMPR)=78.551 E(VDW )=1428.853 E(ELEC)=-21589.420 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=18.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17051.831 grad(E)=2.585 E(BOND)=551.889 E(ANGL)=226.332 | | E(DIHE)=2238.257 E(IMPR)=76.849 E(VDW )=1425.385 E(ELEC)=-21594.003 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=18.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17051.985 grad(E)=2.876 E(BOND)=552.139 E(ANGL)=226.212 | | E(DIHE)=2238.290 E(IMPR)=77.503 E(VDW )=1424.993 E(ELEC)=-21594.552 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=18.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17062.973 grad(E)=2.685 E(BOND)=553.444 E(ANGL)=225.166 | | E(DIHE)=2238.481 E(IMPR)=77.219 E(VDW )=1421.079 E(ELEC)=-21601.693 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=18.361 | | E(COUP)=0.000 E(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 =-17063.322 grad(E)=2.244 E(BOND)=552.878 E(ANGL)=225.056 | | E(DIHE)=2238.442 E(IMPR)=75.971 E(VDW )=1421.627 E(ELEC)=-21600.632 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=18.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17073.859 grad(E)=1.639 E(BOND)=552.336 E(ANGL)=223.200 | | E(DIHE)=2238.490 E(IMPR)=74.396 E(VDW )=1419.660 E(ELEC)=-21605.291 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=18.302 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17077.906 grad(E)=2.399 E(BOND)=554.347 E(ANGL)=222.634 | | E(DIHE)=2238.610 E(IMPR)=75.819 E(VDW )=1417.706 E(ELEC)=-21610.449 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=18.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17091.581 grad(E)=2.907 E(BOND)=555.256 E(ANGL)=221.180 | | E(DIHE)=2238.620 E(IMPR)=77.436 E(VDW )=1414.589 E(ELEC)=-21621.777 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=18.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17091.634 grad(E)=2.733 E(BOND)=555.006 E(ANGL)=221.105 | | E(DIHE)=2238.612 E(IMPR)=76.887 E(VDW )=1414.743 E(ELEC)=-21621.115 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=18.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17099.316 grad(E)=3.653 E(BOND)=557.159 E(ANGL)=221.755 | | E(DIHE)=2238.304 E(IMPR)=80.610 E(VDW )=1412.689 E(ELEC)=-21632.605 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=17.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17101.166 grad(E)=2.394 E(BOND)=555.655 E(ANGL)=221.115 | | E(DIHE)=2238.384 E(IMPR)=76.715 E(VDW )=1413.205 E(ELEC)=-21629.102 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=17.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17110.561 grad(E)=1.475 E(BOND)=555.893 E(ANGL)=220.262 | | E(DIHE)=2238.364 E(IMPR)=75.196 E(VDW )=1412.266 E(ELEC)=-21635.193 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=17.809 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17111.386 grad(E)=1.828 E(BOND)=556.927 E(ANGL)=220.358 | | E(DIHE)=2238.374 E(IMPR)=75.989 E(VDW )=1411.990 E(ELEC)=-21637.604 | | E(HARM)=0.000 E(CDIH)=4.811 E(NCS )=0.000 E(NOE )=17.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17116.416 grad(E)=2.110 E(BOND)=557.129 E(ANGL)=219.469 | | E(DIHE)=2238.620 E(IMPR)=76.004 E(VDW )=1411.599 E(ELEC)=-21641.705 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=17.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17116.541 grad(E)=1.810 E(BOND)=556.948 E(ANGL)=219.493 | | E(DIHE)=2238.583 E(IMPR)=75.473 E(VDW )=1411.636 E(ELEC)=-21641.154 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=17.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17122.790 grad(E)=1.504 E(BOND)=556.173 E(ANGL)=218.274 | | E(DIHE)=2238.616 E(IMPR)=74.556 E(VDW )=1411.541 E(ELEC)=-21644.327 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=17.622 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17123.161 grad(E)=1.890 E(BOND)=556.324 E(ANGL)=218.128 | | E(DIHE)=2238.635 E(IMPR)=75.156 E(VDW )=1411.553 E(ELEC)=-21645.309 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=17.600 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17130.035 grad(E)=2.209 E(BOND)=554.355 E(ANGL)=217.115 | | E(DIHE)=2238.321 E(IMPR)=75.606 E(VDW )=1412.024 E(ELEC)=-21649.668 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=17.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17130.045 grad(E)=2.295 E(BOND)=554.330 E(ANGL)=217.114 | | E(DIHE)=2238.310 E(IMPR)=75.783 E(VDW )=1412.051 E(ELEC)=-21649.841 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=17.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17135.838 grad(E)=2.048 E(BOND)=552.831 E(ANGL)=217.598 | | E(DIHE)=2237.989 E(IMPR)=75.535 E(VDW )=1412.873 E(ELEC)=-21654.769 | | E(HARM)=0.000 E(CDIH)=4.740 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17135.987 grad(E)=1.740 E(BOND)=552.849 E(ANGL)=217.418 | | E(DIHE)=2238.030 E(IMPR)=74.962 E(VDW )=1412.735 E(ELEC)=-21654.097 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=17.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17140.760 grad(E)=1.079 E(BOND)=551.557 E(ANGL)=217.439 | | E(DIHE)=2237.997 E(IMPR)=74.092 E(VDW )=1413.010 E(ELEC)=-21656.914 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=17.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17141.652 grad(E)=1.374 E(BOND)=551.397 E(ANGL)=217.787 | | E(DIHE)=2238.001 E(IMPR)=74.639 E(VDW )=1413.252 E(ELEC)=-21658.763 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=17.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17146.076 grad(E)=1.117 E(BOND)=550.890 E(ANGL)=217.473 | | E(DIHE)=2238.082 E(IMPR)=74.166 E(VDW )=1413.313 E(ELEC)=-21661.918 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=17.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17146.376 grad(E)=1.420 E(BOND)=551.040 E(ANGL)=217.598 | | E(DIHE)=2238.122 E(IMPR)=74.594 E(VDW )=1413.363 E(ELEC)=-21662.979 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=17.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17150.811 grad(E)=2.060 E(BOND)=550.943 E(ANGL)=216.451 | | E(DIHE)=2237.961 E(IMPR)=76.084 E(VDW )=1413.518 E(ELEC)=-21667.455 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=17.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17150.828 grad(E)=1.940 E(BOND)=550.895 E(ANGL)=216.479 | | E(DIHE)=2237.969 E(IMPR)=75.828 E(VDW )=1413.502 E(ELEC)=-21667.199 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=17.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17155.999 grad(E)=1.250 E(BOND)=551.830 E(ANGL)=216.259 | | E(DIHE)=2237.779 E(IMPR)=74.674 E(VDW )=1413.818 E(ELEC)=-21671.948 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=17.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17156.137 grad(E)=1.444 E(BOND)=552.222 E(ANGL)=216.358 | | E(DIHE)=2237.748 E(IMPR)=74.913 E(VDW )=1413.906 E(ELEC)=-21672.857 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=17.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17160.005 grad(E)=1.278 E(BOND)=552.508 E(ANGL)=216.091 | | E(DIHE)=2237.698 E(IMPR)=74.609 E(VDW )=1414.203 E(ELEC)=-21676.716 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=17.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17160.434 grad(E)=1.744 E(BOND)=552.951 E(ANGL)=216.163 | | E(DIHE)=2237.681 E(IMPR)=75.257 E(VDW )=1414.378 E(ELEC)=-21678.490 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=17.185 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17164.451 grad(E)=1.499 E(BOND)=554.263 E(ANGL)=216.115 | | E(DIHE)=2237.691 E(IMPR)=74.841 E(VDW )=1415.065 E(ELEC)=-21684.125 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=17.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17164.468 grad(E)=1.404 E(BOND)=554.119 E(ANGL)=216.082 | | E(DIHE)=2237.689 E(IMPR)=74.715 E(VDW )=1415.016 E(ELEC)=-21683.782 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=17.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17167.659 grad(E)=1.292 E(BOND)=554.440 E(ANGL)=215.495 | | E(DIHE)=2237.580 E(IMPR)=74.740 E(VDW )=1415.498 E(ELEC)=-21687.079 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=17.238 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17167.821 grad(E)=1.608 E(BOND)=554.684 E(ANGL)=215.423 | | E(DIHE)=2237.554 E(IMPR)=75.206 E(VDW )=1415.652 E(ELEC)=-21688.003 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=17.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17171.288 grad(E)=1.168 E(BOND)=555.611 E(ANGL)=214.923 | | E(DIHE)=2237.446 E(IMPR)=74.602 E(VDW )=1416.532 E(ELEC)=-21692.025 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=17.266 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17171.292 grad(E)=1.208 E(BOND)=555.674 E(ANGL)=214.924 | | E(DIHE)=2237.443 E(IMPR)=74.644 E(VDW )=1416.566 E(ELEC)=-21692.165 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=17.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17174.141 grad(E)=0.839 E(BOND)=555.432 E(ANGL)=214.442 | | E(DIHE)=2237.513 E(IMPR)=74.134 E(VDW )=1417.252 E(ELEC)=-21694.522 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=17.259 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =-17174.888 grad(E)=1.164 E(BOND)=555.725 E(ANGL)=214.338 | | E(DIHE)=2237.590 E(IMPR)=74.458 E(VDW )=1417.873 E(ELEC)=-21696.483 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=17.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17178.061 grad(E)=1.382 E(BOND)=555.606 E(ANGL)=214.092 | | E(DIHE)=2237.377 E(IMPR)=74.485 E(VDW )=1419.424 E(ELEC)=-21700.617 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=17.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17178.069 grad(E)=1.314 E(BOND)=555.573 E(ANGL)=214.078 | | E(DIHE)=2237.386 E(IMPR)=74.394 E(VDW )=1419.345 E(ELEC)=-21700.418 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=17.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17180.999 grad(E)=1.448 E(BOND)=555.039 E(ANGL)=213.454 | | E(DIHE)=2237.568 E(IMPR)=74.408 E(VDW )=1421.036 E(ELEC)=-21703.926 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17181.018 grad(E)=1.339 E(BOND)=555.031 E(ANGL)=213.467 | | E(DIHE)=2237.554 E(IMPR)=74.265 E(VDW )=1420.907 E(ELEC)=-21703.671 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=17.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17183.860 grad(E)=1.138 E(BOND)=554.283 E(ANGL)=213.025 | | E(DIHE)=2237.552 E(IMPR)=73.962 E(VDW )=1422.663 E(ELEC)=-21706.620 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=17.042 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17183.864 grad(E)=1.098 E(BOND)=554.284 E(ANGL)=213.023 | | E(DIHE)=2237.551 E(IMPR)=73.917 E(VDW )=1422.599 E(ELEC)=-21706.518 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=17.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17185.851 grad(E)=1.095 E(BOND)=553.376 E(ANGL)=212.623 | | E(DIHE)=2237.609 E(IMPR)=73.772 E(VDW )=1423.845 E(ELEC)=-21708.287 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=16.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17185.854 grad(E)=1.137 E(BOND)=553.357 E(ANGL)=212.618 | | E(DIHE)=2237.611 E(IMPR)=73.812 E(VDW )=1423.895 E(ELEC)=-21708.356 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=16.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17187.710 grad(E)=1.052 E(BOND)=552.977 E(ANGL)=212.870 | | E(DIHE)=2237.650 E(IMPR)=73.315 E(VDW )=1425.211 E(ELEC)=-21710.925 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=16.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17187.719 grad(E)=0.983 E(BOND)=552.973 E(ANGL)=212.835 | | E(DIHE)=2237.646 E(IMPR)=73.272 E(VDW )=1425.126 E(ELEC)=-21710.763 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=16.939 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17189.375 grad(E)=0.962 E(BOND)=553.120 E(ANGL)=213.179 | | E(DIHE)=2237.432 E(IMPR)=73.133 E(VDW )=1426.085 E(ELEC)=-21713.484 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=16.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17189.435 grad(E)=1.161 E(BOND)=553.217 E(ANGL)=213.299 | | E(DIHE)=2237.385 E(IMPR)=73.306 E(VDW )=1426.310 E(ELEC)=-21714.106 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=16.892 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17191.300 grad(E)=0.946 E(BOND)=553.795 E(ANGL)=213.439 | | E(DIHE)=2237.087 E(IMPR)=73.258 E(VDW )=1427.648 E(ELEC)=-21717.600 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=16.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17191.314 grad(E)=1.030 E(BOND)=553.884 E(ANGL)=213.476 | | E(DIHE)=2237.059 E(IMPR)=73.353 E(VDW )=1427.779 E(ELEC)=-21717.931 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=16.849 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17193.422 grad(E)=0.731 E(BOND)=554.100 E(ANGL)=212.982 | | E(DIHE)=2236.870 E(IMPR)=73.143 E(VDW )=1429.080 E(ELEC)=-21720.608 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=16.841 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17193.892 grad(E)=1.017 E(BOND)=554.547 E(ANGL)=212.841 | | E(DIHE)=2236.739 E(IMPR)=73.517 E(VDW )=1430.086 E(ELEC)=-21722.597 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=16.839 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17195.369 grad(E)=1.582 E(BOND)=554.919 E(ANGL)=212.283 | | E(DIHE)=2236.601 E(IMPR)=73.808 E(VDW )=1432.357 E(ELEC)=-21726.468 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=16.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17195.672 grad(E)=1.080 E(BOND)=554.649 E(ANGL)=212.346 | | E(DIHE)=2236.637 E(IMPR)=73.278 E(VDW )=1431.677 E(ELEC)=-21725.340 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=16.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17197.214 grad(E)=1.034 E(BOND)=555.001 E(ANGL)=211.820 | | E(DIHE)=2236.614 E(IMPR)=72.988 E(VDW )=1433.185 E(ELEC)=-21728.072 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=16.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17197.242 grad(E)=0.903 E(BOND)=554.915 E(ANGL)=211.855 | | E(DIHE)=2236.616 E(IMPR)=72.892 E(VDW )=1433.003 E(ELEC)=-21727.750 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=16.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17198.864 grad(E)=0.617 E(BOND)=555.193 E(ANGL)=211.754 | | E(DIHE)=2236.555 E(IMPR)=72.539 E(VDW )=1433.870 E(ELEC)=-21730.061 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=17.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-17199.362 grad(E)=0.842 E(BOND)=555.780 E(ANGL)=211.868 | | E(DIHE)=2236.510 E(IMPR)=72.638 E(VDW )=1434.719 E(ELEC)=-21732.226 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=17.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0004 ----------------------- | Etotal =-17201.377 grad(E)=0.871 E(BOND)=555.838 E(ANGL)=212.123 | | E(DIHE)=2236.554 E(IMPR)=72.479 E(VDW )=1436.365 E(ELEC)=-21736.001 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=17.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17201.394 grad(E)=0.954 E(BOND)=555.906 E(ANGL)=212.184 | | E(DIHE)=2236.560 E(IMPR)=72.538 E(VDW )=1436.534 E(ELEC)=-21736.374 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=17.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-17201.517 grad(E)=2.046 E(BOND)=555.791 E(ANGL)=212.426 | | E(DIHE)=2236.539 E(IMPR)=73.843 E(VDW )=1438.391 E(ELEC)=-21739.850 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=17.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-17202.441 grad(E)=0.950 E(BOND)=555.724 E(ANGL)=212.219 | | E(DIHE)=2236.546 E(IMPR)=72.467 E(VDW )=1437.475 E(ELEC)=-21738.171 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=17.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17203.889 grad(E)=0.636 E(BOND)=555.171 E(ANGL)=211.973 | | E(DIHE)=2236.529 E(IMPR)=72.151 E(VDW )=1438.431 E(ELEC)=-21739.566 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=17.272 | | E(COUP)=0.000 E(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 =-17204.152 grad(E)=0.849 E(BOND)=555.014 E(ANGL)=211.951 | | E(DIHE)=2236.524 E(IMPR)=72.246 E(VDW )=1439.068 E(ELEC)=-21740.461 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=17.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17205.239 grad(E)=1.058 E(BOND)=554.518 E(ANGL)=211.757 | | E(DIHE)=2236.370 E(IMPR)=72.463 E(VDW )=1440.433 E(ELEC)=-21742.407 | | E(HARM)=0.000 E(CDIH)=4.241 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17205.287 grad(E)=0.865 E(BOND)=554.563 E(ANGL)=211.761 | | E(DIHE)=2236.394 E(IMPR)=72.269 E(VDW )=1440.196 E(ELEC)=-21742.076 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=17.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17206.658 grad(E)=0.621 E(BOND)=554.363 E(ANGL)=211.748 | | E(DIHE)=2236.111 E(IMPR)=72.123 E(VDW )=1441.461 E(ELEC)=-21744.112 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=17.448 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17206.721 grad(E)=0.750 E(BOND)=554.398 E(ANGL)=211.804 | | E(DIHE)=2236.039 E(IMPR)=72.222 E(VDW )=1441.802 E(ELEC)=-21744.647 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=17.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17207.822 grad(E)=0.854 E(BOND)=554.287 E(ANGL)=211.553 | | E(DIHE)=2236.031 E(IMPR)=72.328 E(VDW )=1443.166 E(ELEC)=-21746.891 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=17.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17207.822 grad(E)=0.871 E(BOND)=554.289 E(ANGL)=211.551 | | E(DIHE)=2236.031 E(IMPR)=72.343 E(VDW )=1443.193 E(ELEC)=-21746.934 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=17.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17208.959 grad(E)=0.776 E(BOND)=554.355 E(ANGL)=211.178 | | E(DIHE)=2235.911 E(IMPR)=72.491 E(VDW )=1444.636 E(ELEC)=-21749.311 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=17.630 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17208.961 grad(E)=0.802 E(BOND)=554.365 E(ANGL)=211.171 | | E(DIHE)=2235.907 E(IMPR)=72.517 E(VDW )=1444.685 E(ELEC)=-21749.390 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=17.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17210.210 grad(E)=0.597 E(BOND)=554.519 E(ANGL)=211.040 | | E(DIHE)=2235.713 E(IMPR)=72.321 E(VDW )=1445.984 E(ELEC)=-21751.639 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=17.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17210.330 grad(E)=0.777 E(BOND)=554.688 E(ANGL)=211.055 | | E(DIHE)=2235.648 E(IMPR)=72.438 E(VDW )=1446.541 E(ELEC)=-21752.584 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=17.731 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17211.762 grad(E)=0.742 E(BOND)=555.079 E(ANGL)=211.334 | | E(DIHE)=2235.475 E(IMPR)=72.151 E(VDW )=1448.265 E(ELEC)=-21756.004 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=17.820 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17211.781 grad(E)=0.830 E(BOND)=555.175 E(ANGL)=211.400 | | E(DIHE)=2235.456 E(IMPR)=72.190 E(VDW )=1448.487 E(ELEC)=-21756.435 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=17.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-17212.413 grad(E)=1.374 E(BOND)=555.870 E(ANGL)=211.941 | | E(DIHE)=2235.309 E(IMPR)=72.416 E(VDW )=1450.493 E(ELEC)=-21760.464 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=17.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-17212.708 grad(E)=0.826 E(BOND)=555.538 E(ANGL)=211.692 | | E(DIHE)=2235.358 E(IMPR)=71.964 E(VDW )=1449.760 E(ELEC)=-21759.013 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=17.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17213.826 grad(E)=0.659 E(BOND)=555.843 E(ANGL)=211.770 | | E(DIHE)=2235.354 E(IMPR)=71.599 E(VDW )=1451.005 E(ELEC)=-21761.454 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=17.906 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17213.880 grad(E)=0.809 E(BOND)=555.998 E(ANGL)=211.830 | | E(DIHE)=2235.356 E(IMPR)=71.628 E(VDW )=1451.352 E(ELEC)=-21762.120 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=17.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17214.701 grad(E)=1.017 E(BOND)=556.437 E(ANGL)=211.730 | | E(DIHE)=2235.288 E(IMPR)=71.760 E(VDW )=1452.820 E(ELEC)=-21764.876 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=17.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17214.764 grad(E)=0.785 E(BOND)=556.305 E(ANGL)=211.728 | | E(DIHE)=2235.301 E(IMPR)=71.567 E(VDW )=1452.506 E(ELEC)=-21764.297 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=17.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17215.906 grad(E)=0.558 E(BOND)=556.303 E(ANGL)=211.517 | | E(DIHE)=2235.061 E(IMPR)=71.646 E(VDW )=1453.588 E(ELEC)=-21766.140 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=17.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17216.087 grad(E)=0.757 E(BOND)=556.451 E(ANGL)=211.494 | | E(DIHE)=2234.926 E(IMPR)=71.903 E(VDW )=1454.237 E(ELEC)=-21767.217 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=17.860 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17217.032 grad(E)=1.058 E(BOND)=556.212 E(ANGL)=211.240 | | E(DIHE)=2234.756 E(IMPR)=72.559 E(VDW )=1455.909 E(ELEC)=-21769.713 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=17.782 | | 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= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-17217.087 grad(E)=0.845 E(BOND)=556.214 E(ANGL)=211.257 | | E(DIHE)=2234.786 E(IMPR)=72.286 E(VDW )=1455.587 E(ELEC)=-21769.242 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=17.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17218.199 grad(E)=0.614 E(BOND)=556.085 E(ANGL)=211.378 | | E(DIHE)=2234.684 E(IMPR)=72.306 E(VDW )=1456.939 E(ELEC)=-21771.528 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=17.720 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17218.213 grad(E)=0.683 E(BOND)=556.103 E(ANGL)=211.415 | | E(DIHE)=2234.673 E(IMPR)=72.373 E(VDW )=1457.112 E(ELEC)=-21771.815 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=17.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17219.206 grad(E)=0.500 E(BOND)=555.973 E(ANGL)=211.333 | | E(DIHE)=2234.643 E(IMPR)=72.309 E(VDW )=1458.100 E(ELEC)=-21773.452 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=17.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17219.336 grad(E)=0.672 E(BOND)=556.020 E(ANGL)=211.352 | | E(DIHE)=2234.639 E(IMPR)=72.456 E(VDW )=1458.619 E(ELEC)=-21774.294 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=17.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17220.267 grad(E)=0.846 E(BOND)=556.041 E(ANGL)=211.086 | | E(DIHE)=2234.659 E(IMPR)=72.481 E(VDW )=1460.100 E(ELEC)=-21776.455 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=17.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17220.286 grad(E)=0.738 E(BOND)=556.003 E(ANGL)=211.098 | | E(DIHE)=2234.654 E(IMPR)=72.408 E(VDW )=1459.915 E(ELEC)=-21776.190 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=17.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17220.960 grad(E)=0.929 E(BOND)=555.960 E(ANGL)=211.107 | | E(DIHE)=2234.745 E(IMPR)=72.209 E(VDW )=1461.225 E(ELEC)=-21777.975 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=17.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-17221.022 grad(E)=0.701 E(BOND)=555.935 E(ANGL)=211.081 | | E(DIHE)=2234.723 E(IMPR)=72.107 E(VDW )=1460.927 E(ELEC)=-21777.575 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=17.440 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17221.961 grad(E)=0.490 E(BOND)=555.722 E(ANGL)=210.993 | | E(DIHE)=2234.737 E(IMPR)=71.822 E(VDW )=1461.813 E(ELEC)=-21778.788 | | E(HARM)=0.000 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=17.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17222.144 grad(E)=0.671 E(BOND)=555.727 E(ANGL)=211.021 | | E(DIHE)=2234.757 E(IMPR)=71.815 E(VDW )=1462.424 E(ELEC)=-21779.607 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=17.352 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17223.057 grad(E)=0.892 E(BOND)=555.953 E(ANGL)=210.924 | | E(DIHE)=2234.832 E(IMPR)=71.935 E(VDW )=1463.714 E(ELEC)=-21782.134 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=17.293 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17223.068 grad(E)=0.803 E(BOND)=555.910 E(ANGL)=210.919 | | E(DIHE)=2234.824 E(IMPR)=71.864 E(VDW )=1463.587 E(ELEC)=-21781.890 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=17.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17223.950 grad(E)=0.745 E(BOND)=556.256 E(ANGL)=210.873 | | E(DIHE)=2235.032 E(IMPR)=71.798 E(VDW )=1464.711 E(ELEC)=-21784.318 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=17.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17223.951 grad(E)=0.712 E(BOND)=556.233 E(ANGL)=210.870 | | E(DIHE)=2235.023 E(IMPR)=71.777 E(VDW )=1464.662 E(ELEC)=-21784.214 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=17.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17224.769 grad(E)=0.668 E(BOND)=556.293 E(ANGL)=210.861 | | E(DIHE)=2235.072 E(IMPR)=71.845 E(VDW )=1465.479 E(ELEC)=-21785.948 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=17.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17224.797 grad(E)=0.799 E(BOND)=556.336 E(ANGL)=210.878 | | E(DIHE)=2235.084 E(IMPR)=71.957 E(VDW )=1465.661 E(ELEC)=-21786.327 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=17.205 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17225.696 grad(E)=0.587 E(BOND)=556.388 E(ANGL)=211.022 | | E(DIHE)=2234.973 E(IMPR)=71.954 E(VDW )=1466.693 E(ELEC)=-21788.273 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=17.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17225.700 grad(E)=0.624 E(BOND)=556.405 E(ANGL)=211.041 | | E(DIHE)=2234.966 E(IMPR)=71.987 E(VDW )=1466.764 E(ELEC)=-21788.405 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=17.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17226.509 grad(E)=0.437 E(BOND)=556.348 E(ANGL)=210.912 | | E(DIHE)=2234.957 E(IMPR)=71.893 E(VDW )=1467.434 E(ELEC)=-21789.629 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=17.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-17226.734 grad(E)=0.611 E(BOND)=556.466 E(ANGL)=210.888 | | E(DIHE)=2234.961 E(IMPR)=72.003 E(VDW )=1468.031 E(ELEC)=-21790.695 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=17.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0004 ----------------------- | Etotal =-17227.713 grad(E)=0.692 E(BOND)=556.887 E(ANGL)=210.746 | | E(DIHE)=2234.999 E(IMPR)=71.896 E(VDW )=1469.243 E(ELEC)=-21793.211 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=17.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17227.713 grad(E)=0.684 E(BOND)=556.878 E(ANGL)=210.746 | | E(DIHE)=2234.998 E(IMPR)=71.892 E(VDW )=1469.228 E(ELEC)=-21793.181 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=17.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17228.436 grad(E)=0.988 E(BOND)=557.104 E(ANGL)=210.973 | | E(DIHE)=2234.880 E(IMPR)=72.042 E(VDW )=1470.389 E(ELEC)=-21795.601 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=17.340 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-17228.490 grad(E)=0.771 E(BOND)=557.019 E(ANGL)=210.901 | | E(DIHE)=2234.903 E(IMPR)=71.878 E(VDW )=1470.145 E(ELEC)=-21795.101 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=17.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17229.362 grad(E)=0.537 E(BOND)=556.949 E(ANGL)=211.143 | | E(DIHE)=2234.698 E(IMPR)=71.771 E(VDW )=1471.079 E(ELEC)=-21796.801 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=17.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17229.376 grad(E)=0.603 E(BOND)=556.966 E(ANGL)=211.194 | | E(DIHE)=2234.671 E(IMPR)=71.815 E(VDW )=1471.213 E(ELEC)=-21797.040 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=17.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17230.126 grad(E)=0.483 E(BOND)=556.561 E(ANGL)=210.948 | | E(DIHE)=2234.662 E(IMPR)=71.745 E(VDW )=1471.883 E(ELEC)=-21797.783 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=17.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-17230.252 grad(E)=0.686 E(BOND)=556.412 E(ANGL)=210.859 | | E(DIHE)=2234.659 E(IMPR)=71.857 E(VDW )=1472.300 E(ELEC)=-21798.235 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=17.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17230.645 grad(E)=1.065 E(BOND)=556.178 E(ANGL)=210.655 | | E(DIHE)=2234.640 E(IMPR)=72.132 E(VDW )=1473.357 E(ELEC)=-21799.597 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=17.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-17230.817 grad(E)=0.642 E(BOND)=556.211 E(ANGL)=210.699 | | E(DIHE)=2234.645 E(IMPR)=71.809 E(VDW )=1472.977 E(ELEC)=-21799.114 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=17.546 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17231.504 grad(E)=0.485 E(BOND)=556.156 E(ANGL)=210.721 | | E(DIHE)=2234.498 E(IMPR)=71.709 E(VDW )=1473.580 E(ELEC)=-21800.142 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=17.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17231.623 grad(E)=0.679 E(BOND)=556.210 E(ANGL)=210.789 | | E(DIHE)=2234.408 E(IMPR)=71.800 E(VDW )=1473.963 E(ELEC)=-21800.782 | | E(HARM)=0.000 E(CDIH)=4.412 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17232.217 grad(E)=0.819 E(BOND)=556.442 E(ANGL)=211.155 | | E(DIHE)=2234.149 E(IMPR)=71.867 E(VDW )=1474.966 E(ELEC)=-21802.764 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=17.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-17232.261 grad(E)=0.632 E(BOND)=556.365 E(ANGL)=211.060 | | E(DIHE)=2234.202 E(IMPR)=71.737 E(VDW )=1474.754 E(ELEC)=-21802.352 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=17.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17233.062 grad(E)=0.440 E(BOND)=556.506 E(ANGL)=211.270 | | E(DIHE)=2234.150 E(IMPR)=71.549 E(VDW )=1475.446 E(ELEC)=-21803.938 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=17.610 | | 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= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-17233.270 grad(E)=0.609 E(BOND)=556.780 E(ANGL)=211.542 | | E(DIHE)=2234.112 E(IMPR)=71.568 E(VDW )=1476.031 E(ELEC)=-21805.250 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=17.623 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17233.886 grad(E)=0.981 E(BOND)=557.275 E(ANGL)=211.756 | | E(DIHE)=2233.834 E(IMPR)=71.747 E(VDW )=1477.319 E(ELEC)=-21807.829 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=17.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17233.965 grad(E)=0.718 E(BOND)=557.099 E(ANGL)=211.668 | | E(DIHE)=2233.903 E(IMPR)=71.560 E(VDW )=1476.989 E(ELEC)=-21807.179 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=17.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17234.745 grad(E)=0.523 E(BOND)=557.385 E(ANGL)=211.402 | | E(DIHE)=2233.728 E(IMPR)=71.531 E(VDW )=1478.054 E(ELEC)=-21808.872 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=17.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17234.757 grad(E)=0.588 E(BOND)=557.449 E(ANGL)=211.383 | | E(DIHE)=2233.704 E(IMPR)=71.578 E(VDW )=1478.203 E(ELEC)=-21809.105 | | E(HARM)=0.000 E(CDIH)=4.453 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17235.482 grad(E)=0.423 E(BOND)=557.690 E(ANGL)=211.294 | | E(DIHE)=2233.626 E(IMPR)=71.503 E(VDW )=1479.121 E(ELEC)=-21810.698 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=17.551 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17235.608 grad(E)=0.578 E(BOND)=557.934 E(ANGL)=211.302 | | E(DIHE)=2233.581 E(IMPR)=71.610 E(VDW )=1479.704 E(ELEC)=-21811.692 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=17.534 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17236.277 grad(E)=0.751 E(BOND)=558.420 E(ANGL)=211.404 | | E(DIHE)=2233.483 E(IMPR)=71.731 E(VDW )=1481.168 E(ELEC)=-21814.349 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=17.477 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17236.302 grad(E)=0.624 E(BOND)=558.311 E(ANGL)=211.368 | | E(DIHE)=2233.498 E(IMPR)=71.637 E(VDW )=1480.932 E(ELEC)=-21813.926 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=17.486 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17236.944 grad(E)=0.637 E(BOND)=558.541 E(ANGL)=211.386 | | E(DIHE)=2233.410 E(IMPR)=71.712 E(VDW )=1482.186 E(ELEC)=-21816.000 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=17.424 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17236.947 grad(E)=0.591 E(BOND)=558.515 E(ANGL)=211.378 | | E(DIHE)=2233.415 E(IMPR)=71.677 E(VDW )=1482.098 E(ELEC)=-21815.856 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=17.428 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17237.639 grad(E)=0.502 E(BOND)=558.405 E(ANGL)=211.321 | | E(DIHE)=2233.447 E(IMPR)=71.518 E(VDW )=1483.194 E(ELEC)=-21817.288 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=17.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17237.668 grad(E)=0.610 E(BOND)=558.415 E(ANGL)=211.330 | | E(DIHE)=2233.456 E(IMPR)=71.554 E(VDW )=1483.471 E(ELEC)=-21817.645 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=17.352 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17238.165 grad(E)=0.831 E(BOND)=558.124 E(ANGL)=211.359 | | E(DIHE)=2233.587 E(IMPR)=71.564 E(VDW )=1484.891 E(ELEC)=-21819.317 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=17.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-17238.218 grad(E)=0.618 E(BOND)=558.162 E(ANGL)=211.332 | | E(DIHE)=2233.555 E(IMPR)=71.447 E(VDW )=1484.552 E(ELEC)=-21818.922 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=17.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17238.893 grad(E)=0.433 E(BOND)=557.907 E(ANGL)=211.438 | | E(DIHE)=2233.557 E(IMPR)=71.401 E(VDW )=1485.603 E(ELEC)=-21820.371 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=17.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17238.930 grad(E)=0.530 E(BOND)=557.877 E(ANGL)=211.498 | | E(DIHE)=2233.559 E(IMPR)=71.468 E(VDW )=1485.915 E(ELEC)=-21820.795 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=17.240 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17239.570 grad(E)=0.499 E(BOND)=557.828 E(ANGL)=211.538 | | E(DIHE)=2233.608 E(IMPR)=71.413 E(VDW )=1486.864 E(ELEC)=-21822.379 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=17.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17239.604 grad(E)=0.624 E(BOND)=557.857 E(ANGL)=211.576 | | E(DIHE)=2233.623 E(IMPR)=71.471 E(VDW )=1487.141 E(ELEC)=-21822.835 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=17.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17239.909 grad(E)=0.957 E(BOND)=558.009 E(ANGL)=211.638 | | E(DIHE)=2233.708 E(IMPR)=71.537 E(VDW )=1488.375 E(ELEC)=-21824.753 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=17.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-17240.040 grad(E)=0.578 E(BOND)=557.918 E(ANGL)=211.594 | | E(DIHE)=2233.677 E(IMPR)=71.341 E(VDW )=1487.935 E(ELEC)=-21824.076 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=17.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17240.570 grad(E)=0.399 E(BOND)=557.891 E(ANGL)=211.541 | | E(DIHE)=2233.671 E(IMPR)=71.203 E(VDW )=1488.592 E(ELEC)=-21825.017 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=17.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17240.685 grad(E)=0.545 E(BOND)=557.946 E(ANGL)=211.549 | | E(DIHE)=2233.669 E(IMPR)=71.242 E(VDW )=1489.075 E(ELEC)=-21825.700 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=17.167 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17241.348 grad(E)=0.492 E(BOND)=557.957 E(ANGL)=211.443 | | E(DIHE)=2233.573 E(IMPR)=71.238 E(VDW )=1490.029 E(ELEC)=-21827.105 | | E(HARM)=0.000 E(CDIH)=4.327 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17241.365 grad(E)=0.575 E(BOND)=557.988 E(ANGL)=211.441 | | E(DIHE)=2233.556 E(IMPR)=71.293 E(VDW )=1490.211 E(ELEC)=-21827.367 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=17.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17241.867 grad(E)=0.748 E(BOND)=558.295 E(ANGL)=211.384 | | E(DIHE)=2233.564 E(IMPR)=71.338 E(VDW )=1491.234 E(ELEC)=-21829.280 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=17.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-17241.904 grad(E)=0.581 E(BOND)=558.201 E(ANGL)=211.378 | | E(DIHE)=2233.561 E(IMPR)=71.240 E(VDW )=1491.019 E(ELEC)=-21828.883 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=17.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17242.498 grad(E)=0.462 E(BOND)=558.516 E(ANGL)=211.185 | | E(DIHE)=2233.732 E(IMPR)=71.027 E(VDW )=1491.743 E(ELEC)=-21830.382 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=17.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17242.505 grad(E)=0.510 E(BOND)=558.568 E(ANGL)=211.173 | | E(DIHE)=2233.752 E(IMPR)=71.035 E(VDW )=1491.827 E(ELEC)=-21830.552 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=17.302 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17243.023 grad(E)=0.528 E(BOND)=558.736 E(ANGL)=211.033 | | E(DIHE)=2233.782 E(IMPR)=70.924 E(VDW )=1492.396 E(ELEC)=-21831.615 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=17.362 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17243.032 grad(E)=0.603 E(BOND)=558.779 E(ANGL)=211.022 | | E(DIHE)=2233.787 E(IMPR)=70.947 E(VDW )=1492.485 E(ELEC)=-21831.779 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=17.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17243.535 grad(E)=0.509 E(BOND)=558.891 E(ANGL)=210.800 | | E(DIHE)=2233.742 E(IMPR)=70.838 E(VDW )=1493.116 E(ELEC)=-21832.661 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=17.441 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17243.536 grad(E)=0.485 E(BOND)=558.881 E(ANGL)=210.806 | | E(DIHE)=2233.744 E(IMPR)=70.829 E(VDW )=1493.087 E(ELEC)=-21832.622 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=17.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17243.991 grad(E)=0.405 E(BOND)=558.752 E(ANGL)=210.700 | | E(DIHE)=2233.743 E(IMPR)=70.724 E(VDW )=1493.437 E(ELEC)=-21833.117 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=17.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17244.080 grad(E)=0.594 E(BOND)=558.727 E(ANGL)=210.668 | | E(DIHE)=2233.743 E(IMPR)=70.760 E(VDW )=1493.678 E(ELEC)=-21833.451 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=17.509 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17244.355 grad(E)=0.773 E(BOND)=558.729 E(ANGL)=210.865 | | E(DIHE)=2233.751 E(IMPR)=70.730 E(VDW )=1494.228 E(ELEC)=-21834.552 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=17.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-17244.444 grad(E)=0.482 E(BOND)=558.698 E(ANGL)=210.781 | | E(DIHE)=2233.748 E(IMPR)=70.615 E(VDW )=1494.044 E(ELEC)=-21834.190 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=17.558 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0001 ----------------------- | Etotal =-17244.827 grad(E)=0.344 E(BOND)=558.589 E(ANGL)=210.823 | | E(DIHE)=2233.770 E(IMPR)=70.522 E(VDW )=1494.288 E(ELEC)=-21834.715 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=17.587 | | 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= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-17245.018 grad(E)=0.480 E(BOND)=558.549 E(ANGL)=210.951 | | E(DIHE)=2233.804 E(IMPR)=70.528 E(VDW )=1494.626 E(ELEC)=-21835.425 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=17.627 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17245.337 grad(E)=0.807 E(BOND)=558.356 E(ANGL)=210.836 | | E(DIHE)=2233.801 E(IMPR)=70.705 E(VDW )=1495.284 E(ELEC)=-21836.288 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=17.665 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-17245.413 grad(E)=0.541 E(BOND)=558.381 E(ANGL)=210.850 | | E(DIHE)=2233.801 E(IMPR)=70.537 E(VDW )=1495.081 E(ELEC)=-21836.025 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=17.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17245.848 grad(E)=0.416 E(BOND)=558.267 E(ANGL)=210.735 | | E(DIHE)=2233.721 E(IMPR)=70.482 E(VDW )=1495.544 E(ELEC)=-21836.560 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=17.662 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17245.852 grad(E)=0.457 E(BOND)=558.265 E(ANGL)=210.729 | | E(DIHE)=2233.712 E(IMPR)=70.500 E(VDW )=1495.595 E(ELEC)=-21836.618 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=17.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17246.261 grad(E)=0.351 E(BOND)=558.191 E(ANGL)=210.572 | | E(DIHE)=2233.740 E(IMPR)=70.421 E(VDW )=1495.904 E(ELEC)=-21837.069 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=17.658 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17246.301 grad(E)=0.460 E(BOND)=558.193 E(ANGL)=210.527 | | E(DIHE)=2233.752 E(IMPR)=70.461 E(VDW )=1496.038 E(ELEC)=-21837.259 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=17.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17246.718 grad(E)=0.510 E(BOND)=558.277 E(ANGL)=210.416 | | E(DIHE)=2233.709 E(IMPR)=70.577 E(VDW )=1496.489 E(ELEC)=-21838.173 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=17.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17246.720 grad(E)=0.476 E(BOND)=558.264 E(ANGL)=210.419 | | E(DIHE)=2233.712 E(IMPR)=70.553 E(VDW )=1496.459 E(ELEC)=-21838.114 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=17.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17247.143 grad(E)=0.440 E(BOND)=558.535 E(ANGL)=210.467 | | E(DIHE)=2233.681 E(IMPR)=70.554 E(VDW )=1496.857 E(ELEC)=-21839.174 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=17.611 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17247.143 grad(E)=0.443 E(BOND)=558.538 E(ANGL)=210.468 | | E(DIHE)=2233.681 E(IMPR)=70.556 E(VDW )=1496.860 E(ELEC)=-21839.181 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=17.611 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17247.583 grad(E)=0.385 E(BOND)=558.784 E(ANGL)=210.513 | | E(DIHE)=2233.620 E(IMPR)=70.552 E(VDW )=1497.110 E(ELEC)=-21840.020 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=17.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17247.601 grad(E)=0.466 E(BOND)=558.872 E(ANGL)=210.541 | | E(DIHE)=2233.605 E(IMPR)=70.593 E(VDW )=1497.172 E(ELEC)=-21840.225 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=17.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17247.760 grad(E)=0.861 E(BOND)=559.118 E(ANGL)=210.292 | | E(DIHE)=2233.529 E(IMPR)=71.010 E(VDW )=1497.379 E(ELEC)=-21840.881 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=17.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17247.878 grad(E)=0.487 E(BOND)=558.994 E(ANGL)=210.373 | | E(DIHE)=2233.559 E(IMPR)=70.712 E(VDW )=1497.295 E(ELEC)=-21840.623 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=17.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17248.255 grad(E)=0.328 E(BOND)=559.036 E(ANGL)=210.126 | | E(DIHE)=2233.570 E(IMPR)=70.716 E(VDW )=1497.367 E(ELEC)=-21840.880 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=17.495 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17248.312 grad(E)=0.431 E(BOND)=559.107 E(ANGL)=210.015 | | E(DIHE)=2233.577 E(IMPR)=70.792 E(VDW )=1497.411 E(ELEC)=-21841.024 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=17.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17248.679 grad(E)=0.490 E(BOND)=559.041 E(ANGL)=209.855 | | E(DIHE)=2233.644 E(IMPR)=70.755 E(VDW )=1497.512 E(ELEC)=-21841.275 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=17.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17248.681 grad(E)=0.527 E(BOND)=559.041 E(ANGL)=209.846 | | E(DIHE)=2233.650 E(IMPR)=70.769 E(VDW )=1497.520 E(ELEC)=-21841.295 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=17.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17249.031 grad(E)=0.451 E(BOND)=558.971 E(ANGL)=209.785 | | E(DIHE)=2233.662 E(IMPR)=70.822 E(VDW )=1497.606 E(ELEC)=-21841.630 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=17.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17249.032 grad(E)=0.428 E(BOND)=558.971 E(ANGL)=209.785 | | E(DIHE)=2233.662 E(IMPR)=70.808 E(VDW )=1497.601 E(ELEC)=-21841.613 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=17.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17249.364 grad(E)=0.291 E(BOND)=558.860 E(ANGL)=209.862 | | E(DIHE)=2233.643 E(IMPR)=70.793 E(VDW )=1497.632 E(ELEC)=-21841.894 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=17.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17249.444 grad(E)=0.394 E(BOND)=558.824 E(ANGL)=209.954 | | E(DIHE)=2233.630 E(IMPR)=70.871 E(VDW )=1497.660 E(ELEC)=-21842.114 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=17.358 | | 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= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17249.815 grad(E)=0.418 E(BOND)=558.552 E(ANGL)=210.054 | | E(DIHE)=2233.634 E(IMPR)=70.810 E(VDW )=1497.673 E(ELEC)=-21842.316 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=17.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17249.816 grad(E)=0.444 E(BOND)=558.541 E(ANGL)=210.064 | | E(DIHE)=2233.635 E(IMPR)=70.817 E(VDW )=1497.674 E(ELEC)=-21842.328 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=17.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17250.085 grad(E)=0.558 E(BOND)=558.263 E(ANGL)=210.038 | | E(DIHE)=2233.656 E(IMPR)=70.859 E(VDW )=1497.676 E(ELEC)=-21842.420 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=17.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-17250.107 grad(E)=0.426 E(BOND)=558.309 E(ANGL)=210.034 | | E(DIHE)=2233.651 E(IMPR)=70.796 E(VDW )=1497.675 E(ELEC)=-21842.400 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=17.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.2)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.2)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 0.000000E+00 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 11 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.664 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.114 E(NOE)= 0.646 ========== spectrum 1 restraint 24 ========== set-i-atoms 68 GLU HA set-j-atoms 71 VAL HB R= 3.451 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.121 E(NOE)= 0.730 ========== spectrum 1 restraint 35 ========== set-i-atoms 23 GLU HA set-j-atoms 63 LEU HN R= 4.200 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.100 E(NOE)= 0.502 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.030 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.140 E(NOE)= 0.985 ========== spectrum 1 restraint 79 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB2 R= 3.724 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.114 E(NOE)= 0.649 ========== spectrum 1 restraint 83 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.063 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.113 E(NOE)= 0.640 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.658 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.138 E(NOE)= 0.952 ========== spectrum 1 restraint 122 ========== set-i-atoms 96 ILE HN set-j-atoms 96 ILE HB R= 3.525 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.135 E(NOE)= 0.910 ========== spectrum 1 restraint 125 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB1 R= 3.450 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.150 E(NOE)= 1.119 ========== spectrum 1 restraint 210 ========== set-i-atoms 53 ARG HB1 set-j-atoms 65 VAL HN R= 4.861 NOE= 0.00 (- 0.00/+ 4.76) Delta= -0.101 E(NOE)= 0.508 ========== spectrum 1 restraint 243 ========== set-i-atoms 72 LYS HA set-j-atoms 72 LYS HG2 R= 4.213 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.113 E(NOE)= 0.638 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.389 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.159 E(NOE)= 1.266 ========== spectrum 1 restraint 673 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.111 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.161 E(NOE)= 1.290 ========== spectrum 1 restraint 1171 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 4.047 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.157 E(NOE)= 1.229 NOEPRI: RMS diff. = 0.016, #(violat.> 0.1)= 14 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.1)= 14 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 14.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.163991E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.711 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.710536 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 56 CD | 56 CE ) 1.571 1.520 0.051 0.661 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 1 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186077E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 1.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 6 N | 6 CA | 6 C ) 105.665 111.140 -5.475 2.283 250.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.834 120.002 -5.168 0.407 50.000 ( 71 HB | 71 CB | 71 CG1 ) 103.032 108.128 -5.096 0.396 50.000 ( 72 N | 72 CA | 72 HA ) 101.787 108.051 -6.264 0.598 50.000 ( 72 HA | 72 CA | 72 C ) 103.082 108.991 -5.909 0.532 50.000 ( 72 CA | 72 CB | 72 CG ) 119.634 114.059 5.575 2.367 250.000 ( 80 CE | 80 NZ | 80 HZ3 ) 114.550 109.469 5.081 0.393 50.000 ( 89 HN | 89 N | 89 CA ) 113.920 119.237 -5.317 0.431 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 8 RMS deviation= 1.028 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.02818 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 8.00000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 13 CA | 13 C | 14 N | 14 CA ) 173.038 180.000 6.962 1.477 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -173.499 180.000 -6.501 1.288 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -174.744 180.000 -5.256 0.842 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 174.237 180.000 5.763 1.012 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 168.387 180.000 11.613 4.108 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) -173.470 180.000 -6.530 1.299 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 173.598 180.000 6.402 1.248 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.863 180.000 5.137 0.804 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 173.903 180.000 6.097 1.133 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.854 180.000 -5.146 0.807 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -173.773 180.000 -6.227 1.181 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -168.253 180.000 -11.747 4.203 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 174.936 180.000 5.064 0.781 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 172.109 180.000 7.891 1.897 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -173.286 180.000 -6.714 1.373 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -172.301 180.000 -7.699 1.806 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.472 180.000 -6.528 1.298 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.296 180.000 6.704 1.369 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) 172.430 180.000 7.570 1.746 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 174.130 180.000 5.870 1.050 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 171.937 180.000 8.063 1.980 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) -173.987 180.000 -6.013 1.101 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 173.494 180.000 6.506 1.289 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 23 RMS deviation= 1.438 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.43827 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 23.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4830 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4830 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 174946 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3622.713 grad(E)=2.466 E(BOND)=48.667 E(ANGL)=169.661 | | E(DIHE)=446.730 E(IMPR)=70.796 E(VDW )=-488.402 E(ELEC)=-3891.995 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=17.400 | | E(COUP)=0.000 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 4830 ASSFIL: file /u/volkman/at1g16640/9valid/9/refined_input/refined_11.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= 4830 current= 0 HEAP: maximum use= 2464727 current use= 822672 X-PLOR: total CPU time= 888.2900 s X-PLOR: entry time at 09:06:12 28-Dec-04 X-PLOR: exit time at 09:21:01 28-Dec-04