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 09:06:02 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_9.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_9.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_9.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_9.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_9.pdb" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 2783.57 COOR>REMARK E-NOE_restraints: 23.4957 COOR>REMARK E-CDIH_restraints: 4.27611 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.905646E-02 COOR>REMARK RMS-CDIH_restraints: 0.698153 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 12 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:57:03 created by user: COOR>ATOM 1 HA MET 1 3.111 0.198 -1.022 1.00 0.00 COOR>ATOM 2 CB MET 1 1.952 -1.371 -1.914 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:32:01 $ X-PLOR>!$RCSfile: waterrefine9.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 33.118000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.319000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 33.519000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -5.277000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.849000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -44.738000 X-PLOR>evaluate ($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= 1743(MAXA= 36000) NBOND= 1745(MAXB= 36000) NTHETA= 3086(MAXT= 36000) NGRP= 126(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2391(MAXA= 36000) NBOND= 2177(MAXB= 36000) NTHETA= 3302(MAXT= 36000) NGRP= 342(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1920(MAXA= 36000) NBOND= 1863(MAXB= 36000) NTHETA= 3145(MAXT= 36000) NGRP= 185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2568(MAXA= 36000) NBOND= 2295(MAXB= 36000) NTHETA= 3361(MAXT= 36000) NGRP= 401(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2001(MAXA= 36000) NBOND= 1917(MAXB= 36000) NTHETA= 3172(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2139(MAXA= 36000) NBOND= 2009(MAXB= 36000) NTHETA= 3218(MAXT= 36000) NGRP= 258(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2787(MAXA= 36000) NBOND= 2441(MAXB= 36000) NTHETA= 3434(MAXT= 36000) NGRP= 474(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2319(MAXA= 36000) NBOND= 2129(MAXB= 36000) NTHETA= 3278(MAXT= 36000) NGRP= 318(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2967(MAXA= 36000) NBOND= 2561(MAXB= 36000) NTHETA= 3494(MAXT= 36000) NGRP= 534(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2538(MAXA= 36000) NBOND= 2275(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3186(MAXA= 36000) NBOND= 2707(MAXB= 36000) NTHETA= 3567(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2556(MAXA= 36000) NBOND= 2287(MAXB= 36000) NTHETA= 3357(MAXT= 36000) NGRP= 397(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3204(MAXA= 36000) NBOND= 2719(MAXB= 36000) NTHETA= 3573(MAXT= 36000) NGRP= 613(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2676(MAXA= 36000) NBOND= 2367(MAXB= 36000) NTHETA= 3397(MAXT= 36000) NGRP= 437(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3324(MAXA= 36000) NBOND= 2799(MAXB= 36000) NTHETA= 3613(MAXT= 36000) NGRP= 653(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2829(MAXA= 36000) NBOND= 2469(MAXB= 36000) NTHETA= 3448(MAXT= 36000) NGRP= 488(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3477(MAXA= 36000) NBOND= 2901(MAXB= 36000) NTHETA= 3664(MAXT= 36000) NGRP= 704(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2865(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 3460(MAXT= 36000) NGRP= 500(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3513(MAXA= 36000) NBOND= 2925(MAXB= 36000) NTHETA= 3676(MAXT= 36000) NGRP= 716(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2865(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 3460(MAXT= 36000) NGRP= 500(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3513(MAXA= 36000) NBOND= 2925(MAXB= 36000) NTHETA= 3676(MAXT= 36000) NGRP= 716(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2865(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 3460(MAXT= 36000) NGRP= 500(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3513(MAXA= 36000) NBOND= 2925(MAXB= 36000) NTHETA= 3676(MAXT= 36000) NGRP= 716(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2865(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 3460(MAXT= 36000) NGRP= 500(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3513(MAXA= 36000) NBOND= 2925(MAXB= 36000) NTHETA= 3676(MAXT= 36000) NGRP= 716(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2865(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 3460(MAXT= 36000) NGRP= 500(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3513(MAXA= 36000) NBOND= 2925(MAXB= 36000) NTHETA= 3676(MAXT= 36000) NGRP= 716(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2865(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 3460(MAXT= 36000) NGRP= 500(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3513(MAXA= 36000) NBOND= 2925(MAXB= 36000) NTHETA= 3676(MAXT= 36000) NGRP= 716(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2913(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3476(MAXT= 36000) NGRP= 516(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3561(MAXA= 36000) NBOND= 2957(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 732(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3075(MAXA= 36000) NBOND= 2633(MAXB= 36000) NTHETA= 3530(MAXT= 36000) NGRP= 570(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3723(MAXA= 36000) NBOND= 3065(MAXB= 36000) NTHETA= 3746(MAXT= 36000) NGRP= 786(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 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= 3225(MAXA= 36000) NBOND= 2733(MAXB= 36000) NTHETA= 3580(MAXT= 36000) NGRP= 620(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3873(MAXA= 36000) NBOND= 3165(MAXB= 36000) NTHETA= 3796(MAXT= 36000) NGRP= 836(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3450(MAXA= 36000) NBOND= 2883(MAXB= 36000) NTHETA= 3655(MAXT= 36000) NGRP= 695(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4098(MAXA= 36000) NBOND= 3315(MAXB= 36000) NTHETA= 3871(MAXT= 36000) NGRP= 911(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3483(MAXA= 36000) NBOND= 2905(MAXB= 36000) NTHETA= 3666(MAXT= 36000) NGRP= 706(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4131(MAXA= 36000) NBOND= 3337(MAXB= 36000) NTHETA= 3882(MAXT= 36000) NGRP= 922(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3666(MAXA= 36000) NBOND= 3027(MAXB= 36000) NTHETA= 3727(MAXT= 36000) NGRP= 767(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4314(MAXA= 36000) NBOND= 3459(MAXB= 36000) NTHETA= 3943(MAXT= 36000) NGRP= 983(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3705(MAXA= 36000) NBOND= 3053(MAXB= 36000) NTHETA= 3740(MAXT= 36000) NGRP= 780(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4353(MAXA= 36000) NBOND= 3485(MAXB= 36000) NTHETA= 3956(MAXT= 36000) NGRP= 996(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4515(MAXA= 36000) NBOND= 3593(MAXB= 36000) NTHETA= 4010(MAXT= 36000) NGRP= 1050(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4059(MAXA= 36000) NBOND= 3289(MAXB= 36000) NTHETA= 3858(MAXT= 36000) NGRP= 898(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4707(MAXA= 36000) NBOND= 3721(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 1114(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4248(MAXA= 36000) NBOND= 3415(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 961(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4896(MAXA= 36000) NBOND= 3847(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4248(MAXA= 36000) NBOND= 3415(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 961(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4896(MAXA= 36000) NBOND= 3847(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4248(MAXA= 36000) NBOND= 3415(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 961(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4896(MAXA= 36000) NBOND= 3847(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4248(MAXA= 36000) NBOND= 3415(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 961(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4896(MAXA= 36000) NBOND= 3847(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4248(MAXA= 36000) NBOND= 3415(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 961(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4896(MAXA= 36000) NBOND= 3847(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4248(MAXA= 36000) NBOND= 3415(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 961(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4896(MAXA= 36000) NBOND= 3847(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4248(MAXA= 36000) NBOND= 3415(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 961(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4896(MAXA= 36000) NBOND= 3847(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4278(MAXA= 36000) NBOND= 3435(MAXB= 36000) NTHETA= 3931(MAXT= 36000) NGRP= 971(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4926(MAXA= 36000) NBOND= 3867(MAXB= 36000) NTHETA= 4147(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 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= 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= 4311(MAXA= 36000) NBOND= 3457(MAXB= 36000) NTHETA= 3942(MAXT= 36000) NGRP= 982(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4959(MAXA= 36000) NBOND= 3889(MAXB= 36000) NTHETA= 4158(MAXT= 36000) NGRP= 1198(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4464(MAXA= 36000) NBOND= 3559(MAXB= 36000) NTHETA= 3993(MAXT= 36000) NGRP= 1033(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5112(MAXA= 36000) NBOND= 3991(MAXB= 36000) NTHETA= 4209(MAXT= 36000) NGRP= 1249(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4599(MAXA= 36000) NBOND= 3649(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5247(MAXA= 36000) NBOND= 4081(MAXB= 36000) NTHETA= 4254(MAXT= 36000) NGRP= 1294(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4599(MAXA= 36000) NBOND= 3649(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5247(MAXA= 36000) NBOND= 4081(MAXB= 36000) NTHETA= 4254(MAXT= 36000) NGRP= 1294(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4617(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4044(MAXT= 36000) NGRP= 1084(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5265(MAXA= 36000) NBOND= 4093(MAXB= 36000) NTHETA= 4260(MAXT= 36000) NGRP= 1300(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4734(MAXA= 36000) NBOND= 3739(MAXB= 36000) NTHETA= 4083(MAXT= 36000) NGRP= 1123(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5382(MAXA= 36000) NBOND= 4171(MAXB= 36000) NTHETA= 4299(MAXT= 36000) NGRP= 1339(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 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= 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= 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= 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= 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) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. 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) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4806 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3129 atoms have been selected out of 4806 SELRPN: 3129 atoms have been selected out of 4806 SELRPN: 3129 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4806 SELRPN: 1677 atoms have been selected out of 4806 SELRPN: 1677 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9387 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12526 exclusions, 4287 interactions(1-4) and 8239 GB exclusions NBONDS: found 463202 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8736.605 grad(E)=15.974 E(BOND)=180.287 E(ANGL)=317.265 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=870.144 E(ELEC)=-10835.940 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8823.643 grad(E)=14.829 E(BOND)=185.391 E(ANGL)=324.831 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=861.856 E(ELEC)=-10927.359 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8930.309 grad(E)=14.506 E(BOND)=258.414 E(ANGL)=431.809 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=839.108 E(ELEC)=-11191.278 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9072.300 grad(E)=13.718 E(BOND)=362.490 E(ANGL)=367.545 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=820.822 E(ELEC)=-11354.796 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9138.177 grad(E)=13.949 E(BOND)=569.532 E(ANGL)=325.545 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=799.529 E(ELEC)=-11564.421 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9342.031 grad(E)=13.671 E(BOND)=606.988 E(ANGL)=327.987 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=800.274 E(ELEC)=-11808.919 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9468.420 grad(E)=14.956 E(BOND)=870.461 E(ANGL)=346.811 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=813.967 E(ELEC)=-12231.297 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9784.661 grad(E)=16.965 E(BOND)=737.009 E(ANGL)=400.980 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=852.424 E(ELEC)=-12506.713 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9785.509 grad(E)=16.631 E(BOND)=737.626 E(ANGL)=389.456 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=849.374 E(ELEC)=-12493.604 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10121.170 grad(E)=15.240 E(BOND)=708.570 E(ANGL)=385.081 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=884.112 E(ELEC)=-12830.572 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10121.976 grad(E)=15.059 E(BOND)=704.655 E(ANGL)=375.877 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=881.402 E(ELEC)=-12815.548 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10248.281 grad(E)=14.194 E(BOND)=495.973 E(ANGL)=359.575 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=873.952 E(ELEC)=-12709.419 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10255.313 grad(E)=13.675 E(BOND)=524.156 E(ANGL)=343.215 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=875.017 E(ELEC)=-12729.339 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10312.453 grad(E)=13.339 E(BOND)=449.767 E(ANGL)=328.597 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=872.850 E(ELEC)=-12695.305 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10327.722 grad(E)=13.592 E(BOND)=403.968 E(ANGL)=331.745 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=871.360 E(ELEC)=-12666.433 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10375.179 grad(E)=13.846 E(BOND)=347.864 E(ANGL)=401.749 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=861.463 E(ELEC)=-12717.893 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10378.282 grad(E)=13.547 E(BOND)=356.696 E(ANGL)=377.897 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=863.189 E(ELEC)=-12707.702 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10453.846 grad(E)=13.442 E(BOND)=322.188 E(ANGL)=374.403 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=859.927 E(ELEC)=-12742.004 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-10536.118 grad(E)=14.189 E(BOND)=325.960 E(ANGL)=375.060 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=860.778 E(ELEC)=-12829.555 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463404 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10722.428 grad(E)=14.376 E(BOND)=434.896 E(ANGL)=352.497 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=844.392 E(ELEC)=-13085.851 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10728.327 grad(E)=14.786 E(BOND)=473.868 E(ANGL)=363.061 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=843.819 E(ELEC)=-13140.712 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10782.397 grad(E)=14.868 E(BOND)=784.799 E(ANGL)=379.133 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=824.211 E(ELEC)=-13502.178 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10840.935 grad(E)=13.423 E(BOND)=618.529 E(ANGL)=331.345 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=829.475 E(ELEC)=-13351.922 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10878.563 grad(E)=13.269 E(BOND)=564.936 E(ANGL)=329.604 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=827.029 E(ELEC)=-13331.771 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10907.760 grad(E)=13.537 E(BOND)=497.130 E(ANGL)=333.702 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=822.977 E(ELEC)=-13293.208 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10949.416 grad(E)=14.223 E(BOND)=449.533 E(ANGL)=385.140 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=835.302 E(ELEC)=-13351.030 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10957.025 grad(E)=13.631 E(BOND)=458.819 E(ANGL)=356.138 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=831.308 E(ELEC)=-13334.929 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11024.029 grad(E)=13.598 E(BOND)=433.700 E(ANGL)=366.350 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=854.138 E(ELEC)=-13409.855 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11033.399 grad(E)=13.874 E(BOND)=437.924 E(ANGL)=379.277 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=870.330 E(ELEC)=-13452.568 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-11069.294 grad(E)=14.115 E(BOND)=404.498 E(ANGL)=349.374 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=886.744 E(ELEC)=-13441.549 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-11082.355 grad(E)=13.400 E(BOND)=412.246 E(ANGL)=338.443 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=880.661 E(ELEC)=-13445.343 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11121.491 grad(E)=13.269 E(BOND)=420.289 E(ANGL)=335.303 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=886.403 E(ELEC)=-13495.124 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-11186.810 grad(E)=13.781 E(BOND)=517.536 E(ANGL)=354.316 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=919.260 E(ELEC)=-13709.560 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-11204.609 grad(E)=14.779 E(BOND)=679.278 E(ANGL)=380.673 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=985.803 E(ELEC)=-13982.001 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-11245.793 grad(E)=13.574 E(BOND)=581.933 E(ANGL)=345.003 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=949.726 E(ELEC)=-13854.093 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11317.252 grad(E)=13.338 E(BOND)=503.960 E(ANGL)=332.173 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=970.697 E(ELEC)=-13855.722 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-11329.631 grad(E)=13.648 E(BOND)=474.846 E(ANGL)=334.898 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=985.538 E(ELEC)=-13856.551 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463937 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-11367.499 grad(E)=14.140 E(BOND)=426.515 E(ANGL)=399.328 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=1002.608 E(ELEC)=-13927.588 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-11384.806 grad(E)=13.476 E(BOND)=432.742 E(ANGL)=357.415 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=995.751 E(ELEC)=-13902.352 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11423.781 grad(E)=13.350 E(BOND)=370.531 E(ANGL)=352.203 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=970.027 E(ELEC)=-13848.181 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- 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 4806 X-PLOR> vector do (refx=x) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1892 atoms have been selected out of 4806 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4806 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4806 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4806 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4806 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4806 SELRPN: 0 atoms have been selected out of 4806 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14418 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12526 exclusions, 4287 interactions(1-4) and 8239 GB exclusions NBONDS: found 463909 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 =-11423.781 grad(E)=13.350 E(BOND)=370.531 E(ANGL)=352.203 | | E(DIHE)=685.651 E(IMPR)=18.215 E(VDW )=970.027 E(ELEC)=-13848.181 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=23.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11438.178 grad(E)=13.052 E(BOND)=361.891 E(ANGL)=350.680 | | E(DIHE)=685.602 E(IMPR)=17.087 E(VDW )=968.220 E(ELEC)=-13849.332 | | E(HARM)=0.001 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=23.443 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11470.477 grad(E)=12.223 E(BOND)=341.095 E(ANGL)=346.927 | | E(DIHE)=685.477 E(IMPR)=17.238 E(VDW )=963.630 E(ELEC)=-13852.275 | | E(HARM)=0.008 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=23.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11692.446 grad(E)=5.807 E(BOND)=240.682 E(ANGL)=317.356 | | E(DIHE)=683.913 E(IMPR)=19.301 E(VDW )=909.935 E(ELEC)=-13889.111 | | E(HARM)=0.789 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=21.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11776.237 grad(E)=4.739 E(BOND)=240.330 E(ANGL)=294.595 | | E(DIHE)=682.966 E(IMPR)=20.999 E(VDW )=878.272 E(ELEC)=-13916.998 | | E(HARM)=1.131 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=20.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-11904.713 grad(E)=7.416 E(BOND)=352.653 E(ANGL)=244.499 | | E(DIHE)=679.709 E(IMPR)=28.035 E(VDW )=783.903 E(ELEC)=-14014.516 | | E(HARM)=4.158 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=14.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-12069.684 grad(E)=6.965 E(BOND)=421.743 E(ANGL)=191.470 | | E(DIHE)=674.240 E(IMPR)=79.341 E(VDW )=680.980 E(ELEC)=-14141.797 | | E(HARM)=12.755 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=8.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12070.160 grad(E)=6.506 E(BOND)=407.114 E(ANGL)=191.926 | | E(DIHE)=674.632 E(IMPR)=77.672 E(VDW )=687.305 E(ELEC)=-14132.495 | | E(HARM)=11.886 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=8.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-12187.959 grad(E)=6.783 E(BOND)=412.030 E(ANGL)=194.784 | | E(DIHE)=669.068 E(IMPR)=77.226 E(VDW )=627.728 E(ELEC)=-14199.671 | | E(HARM)=21.544 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=5.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-12192.514 grad(E)=5.741 E(BOND)=392.490 E(ANGL)=191.435 | | E(DIHE)=669.952 E(IMPR)=76.883 E(VDW )=636.379 E(ELEC)=-14188.876 | | E(HARM)=19.668 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=6.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-12302.206 grad(E)=4.633 E(BOND)=330.468 E(ANGL)=184.971 | | E(DIHE)=666.462 E(IMPR)=75.299 E(VDW )=609.124 E(ELEC)=-14202.933 | | E(HARM)=26.502 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=5.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-12309.012 grad(E)=5.493 E(BOND)=331.642 E(ANGL)=187.551 | | E(DIHE)=665.381 E(IMPR)=75.613 E(VDW )=601.258 E(ELEC)=-14207.326 | | E(HARM)=29.122 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=5.191 | | 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= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-12367.007 grad(E)=7.279 E(BOND)=314.632 E(ANGL)=189.578 | | E(DIHE)=661.639 E(IMPR)=77.234 E(VDW )=568.764 E(ELEC)=-14226.543 | | E(HARM)=41.119 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=4.434 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0002 ----------------------- | Etotal =-12386.678 grad(E)=4.493 E(BOND)=287.256 E(ANGL)=184.668 | | E(DIHE)=662.863 E(IMPR)=76.201 E(VDW )=579.000 E(ELEC)=-14220.198 | | E(HARM)=36.692 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=4.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-12455.749 grad(E)=3.097 E(BOND)=256.174 E(ANGL)=181.468 | | E(DIHE)=660.335 E(IMPR)=77.726 E(VDW )=560.512 E(ELEC)=-14243.113 | | E(HARM)=45.189 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=4.247 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-12464.565 grad(E)=4.020 E(BOND)=259.048 E(ANGL)=184.894 | | E(DIHE)=659.101 E(IMPR)=79.275 E(VDW )=551.902 E(ELEC)=-14254.628 | | E(HARM)=50.126 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=4.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12534.417 grad(E)=3.409 E(BOND)=251.226 E(ANGL)=187.332 | | E(DIHE)=655.758 E(IMPR)=85.439 E(VDW )=531.053 E(ELEC)=-14314.963 | | E(HARM)=64.233 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=3.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-12535.470 grad(E)=3.838 E(BOND)=256.212 E(ANGL)=189.339 | | E(DIHE)=655.315 E(IMPR)=86.517 E(VDW )=528.419 E(ELEC)=-14323.287 | | E(HARM)=66.429 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=3.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12596.012 grad(E)=3.923 E(BOND)=286.567 E(ANGL)=191.354 | | E(DIHE)=652.564 E(IMPR)=90.997 E(VDW )=508.908 E(ELEC)=-14418.655 | | E(HARM)=85.474 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=4.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12596.270 grad(E)=3.675 E(BOND)=281.822 E(ANGL)=190.520 | | E(DIHE)=652.724 E(IMPR)=90.659 E(VDW )=509.981 E(ELEC)=-14412.826 | | E(HARM)=84.190 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=4.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12651.311 grad(E)=3.403 E(BOND)=316.001 E(ANGL)=187.008 | | E(DIHE)=651.460 E(IMPR)=94.059 E(VDW )=499.487 E(ELEC)=-14506.007 | | E(HARM)=100.155 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=4.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12651.354 grad(E)=3.306 E(BOND)=313.898 E(ANGL)=186.837 | | E(DIHE)=651.492 E(IMPR)=93.954 E(VDW )=499.737 E(ELEC)=-14503.472 | | E(HARM)=99.682 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=4.295 | | 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= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12697.618 grad(E)=3.208 E(BOND)=339.659 E(ANGL)=184.875 | | E(DIHE)=650.109 E(IMPR)=94.357 E(VDW )=491.680 E(ELEC)=-14579.730 | | E(HARM)=114.803 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=4.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12697.756 grad(E)=3.387 E(BOND)=343.052 E(ANGL)=185.194 | | E(DIHE)=650.033 E(IMPR)=94.404 E(VDW )=491.277 E(ELEC)=-14584.126 | | E(HARM)=115.746 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=4.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12752.032 grad(E)=3.010 E(BOND)=335.054 E(ANGL)=182.207 | | E(DIHE)=648.752 E(IMPR)=94.020 E(VDW )=487.156 E(ELEC)=-14641.670 | | E(HARM)=135.429 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=5.532 | | 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 464190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-12753.554 grad(E)=3.521 E(BOND)=339.741 E(ANGL)=183.597 | | E(DIHE)=648.519 E(IMPR)=94.065 E(VDW )=486.630 E(ELEC)=-14653.038 | | E(HARM)=139.711 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=5.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12809.080 grad(E)=3.541 E(BOND)=311.430 E(ANGL)=185.242 | | E(DIHE)=647.645 E(IMPR)=93.555 E(VDW )=483.865 E(ELEC)=-14703.695 | | E(HARM)=164.604 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=6.477 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12809.081 grad(E)=3.528 E(BOND)=311.387 E(ANGL)=185.196 | | E(DIHE)=647.648 E(IMPR)=93.554 E(VDW )=483.870 E(ELEC)=-14703.506 | | E(HARM)=164.503 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=6.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12848.091 grad(E)=3.936 E(BOND)=297.941 E(ANGL)=195.767 | | E(DIHE)=646.699 E(IMPR)=90.761 E(VDW )=482.256 E(ELEC)=-14758.931 | | E(HARM)=189.122 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=6.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-12851.913 grad(E)=2.910 E(BOND)=291.562 E(ANGL)=191.017 | | E(DIHE)=646.902 E(IMPR)=91.228 E(VDW )=482.346 E(ELEC)=-14746.188 | | E(HARM)=183.078 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=6.816 | | 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= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12886.981 grad(E)=2.487 E(BOND)=275.708 E(ANGL)=191.624 | | E(DIHE)=645.976 E(IMPR)=90.537 E(VDW )=484.480 E(ELEC)=-14780.197 | | E(HARM)=196.716 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=6.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12888.950 grad(E)=3.092 E(BOND)=277.537 E(ANGL)=193.097 | | E(DIHE)=645.707 E(IMPR)=90.436 E(VDW )=485.278 E(ELEC)=-14790.385 | | E(HARM)=201.061 E(CDIH)=1.321 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= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-12929.086 grad(E)=2.862 E(BOND)=273.405 E(ANGL)=193.759 | | E(DIHE)=643.959 E(IMPR)=88.747 E(VDW )=489.469 E(ELEC)=-14849.625 | | E(HARM)=222.714 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=7.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-12929.392 grad(E)=3.111 E(BOND)=275.469 E(ANGL)=194.601 | | E(DIHE)=643.797 E(IMPR)=88.624 E(VDW )=489.949 E(ELEC)=-14855.293 | | E(HARM)=224.919 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=7.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12969.949 grad(E)=2.913 E(BOND)=292.319 E(ANGL)=200.522 | | E(DIHE)=640.796 E(IMPR)=87.480 E(VDW )=493.202 E(ELEC)=-14942.376 | | E(HARM)=249.391 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=7.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12969.949 grad(E)=2.910 E(BOND)=292.278 E(ANGL)=200.510 | | E(DIHE)=640.798 E(IMPR)=87.481 E(VDW )=493.198 E(ELEC)=-14942.298 | | E(HARM)=249.368 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=7.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13003.781 grad(E)=2.871 E(BOND)=318.541 E(ANGL)=207.560 | | E(DIHE)=638.088 E(IMPR)=86.932 E(VDW )=496.791 E(ELEC)=-15031.847 | | E(HARM)=271.592 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=6.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13003.858 grad(E)=2.738 E(BOND)=316.145 E(ANGL)=206.949 | | E(DIHE)=638.209 E(IMPR)=86.943 E(VDW )=496.594 E(ELEC)=-15027.776 | | E(HARM)=270.529 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=6.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13033.141 grad(E)=2.793 E(BOND)=327.069 E(ANGL)=212.460 | | E(DIHE)=635.918 E(IMPR)=86.414 E(VDW )=500.205 E(ELEC)=-15095.080 | | E(HARM)=291.965 E(CDIH)=1.444 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-13033.149 grad(E)=2.836 E(BOND)=327.619 E(ANGL)=212.629 | | E(DIHE)=635.880 E(IMPR)=86.410 E(VDW )=500.275 E(ELEC)=-15096.212 | | E(HARM)=292.342 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=6.459 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14418 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13325.491 grad(E)=2.870 E(BOND)=327.619 E(ANGL)=212.629 | | E(DIHE)=635.880 E(IMPR)=86.410 E(VDW )=500.275 E(ELEC)=-15096.212 | | E(HARM)=0.000 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=6.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13334.095 grad(E)=2.145 E(BOND)=319.803 E(ANGL)=210.576 | | E(DIHE)=635.802 E(IMPR)=86.562 E(VDW )=500.127 E(ELEC)=-15094.794 | | E(HARM)=0.006 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=6.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13343.395 grad(E)=2.033 E(BOND)=311.173 E(ANGL)=206.442 | | E(DIHE)=635.606 E(IMPR)=86.967 E(VDW )=499.770 E(ELEC)=-15091.131 | | E(HARM)=0.077 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=6.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13357.275 grad(E)=1.523 E(BOND)=299.104 E(ANGL)=202.316 | | E(DIHE)=635.500 E(IMPR)=86.822 E(VDW )=499.797 E(ELEC)=-15088.386 | | E(HARM)=0.174 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=6.248 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13363.197 grad(E)=2.291 E(BOND)=292.848 E(ANGL)=199.406 | | E(DIHE)=635.381 E(IMPR)=86.697 E(VDW )=499.900 E(ELEC)=-15085.078 | | E(HARM)=0.411 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=6.119 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13385.849 grad(E)=2.101 E(BOND)=279.059 E(ANGL)=195.600 | | E(DIHE)=635.226 E(IMPR)=87.200 E(VDW )=499.879 E(ELEC)=-15091.336 | | E(HARM)=1.188 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=5.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13386.326 grad(E)=2.424 E(BOND)=279.106 E(ANGL)=195.762 | | E(DIHE)=635.204 E(IMPR)=87.311 E(VDW )=499.908 E(ELEC)=-15092.385 | | E(HARM)=1.374 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=5.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13414.960 grad(E)=2.050 E(BOND)=275.183 E(ANGL)=196.412 | | E(DIHE)=634.144 E(IMPR)=88.184 E(VDW )=499.026 E(ELEC)=-15118.104 | | E(HARM)=3.165 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=5.477 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-13416.705 grad(E)=2.589 E(BOND)=278.594 E(ANGL)=198.761 | | E(DIHE)=633.822 E(IMPR)=88.566 E(VDW )=498.869 E(ELEC)=-15126.217 | | E(HARM)=3.937 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=5.400 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13441.450 grad(E)=2.996 E(BOND)=299.505 E(ANGL)=206.589 | | E(DIHE)=632.323 E(IMPR)=89.272 E(VDW )=500.925 E(ELEC)=-15184.758 | | E(HARM)=8.299 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=5.214 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-13442.340 grad(E)=2.493 E(BOND)=292.599 E(ANGL)=204.525 | | E(DIHE)=632.554 E(IMPR)=89.107 E(VDW )=500.531 E(ELEC)=-15175.549 | | E(HARM)=7.479 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=5.232 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13470.920 grad(E)=2.316 E(BOND)=309.774 E(ANGL)=206.270 | | E(DIHE)=631.188 E(IMPR)=90.229 E(VDW )=505.714 E(ELEC)=-15232.496 | | E(HARM)=12.007 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=5.144 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13472.136 grad(E)=2.830 E(BOND)=318.647 E(ANGL)=207.755 | | E(DIHE)=630.848 E(IMPR)=90.569 E(VDW )=507.134 E(ELEC)=-15246.938 | | E(HARM)=13.375 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=5.131 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13506.361 grad(E)=2.512 E(BOND)=336.799 E(ANGL)=209.275 | | E(DIHE)=628.990 E(IMPR)=91.473 E(VDW )=514.898 E(ELEC)=-15315.338 | | E(HARM)=21.356 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=4.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13507.145 grad(E)=2.909 E(BOND)=343.811 E(ANGL)=210.566 | | E(DIHE)=628.669 E(IMPR)=91.677 E(VDW )=516.375 E(ELEC)=-15327.442 | | E(HARM)=23.012 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=4.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13543.326 grad(E)=2.559 E(BOND)=346.212 E(ANGL)=217.119 | | E(DIHE)=626.657 E(IMPR)=93.192 E(VDW )=526.245 E(ELEC)=-15394.585 | | E(HARM)=35.542 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=4.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-13543.370 grad(E)=2.649 E(BOND)=347.160 E(ANGL)=217.650 | | E(DIHE)=626.586 E(IMPR)=93.255 E(VDW )=526.628 E(ELEC)=-15397.023 | | E(HARM)=36.059 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=4.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13576.209 grad(E)=2.441 E(BOND)=329.252 E(ANGL)=224.754 | | E(DIHE)=625.215 E(IMPR)=93.195 E(VDW )=535.127 E(ELEC)=-15439.235 | | E(HARM)=49.130 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=4.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13576.491 grad(E)=2.675 E(BOND)=329.670 E(ANGL)=226.068 | | E(DIHE)=625.081 E(IMPR)=93.210 E(VDW )=536.049 E(ELEC)=-15443.562 | | E(HARM)=50.607 E(CDIH)=1.927 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13607.035 grad(E)=3.119 E(BOND)=309.955 E(ANGL)=233.433 | | E(DIHE)=623.533 E(IMPR)=92.606 E(VDW )=544.585 E(ELEC)=-15485.687 | | E(HARM)=67.730 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=4.516 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13607.213 grad(E)=2.895 E(BOND)=309.564 E(ANGL)=232.545 | | E(DIHE)=623.640 E(IMPR)=92.628 E(VDW )=543.937 E(ELEC)=-15482.675 | | E(HARM)=66.410 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=4.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13644.489 grad(E)=2.456 E(BOND)=286.862 E(ANGL)=231.683 | | E(DIHE)=622.539 E(IMPR)=92.241 E(VDW )=555.246 E(ELEC)=-15523.577 | | E(HARM)=83.989 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=4.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13646.212 grad(E)=3.004 E(BOND)=286.579 E(ANGL)=233.085 | | E(DIHE)=622.263 E(IMPR)=92.246 E(VDW )=558.482 E(ELEC)=-15534.666 | | E(HARM)=89.159 E(CDIH)=1.889 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13681.409 grad(E)=3.129 E(BOND)=285.286 E(ANGL)=229.515 | | E(DIHE)=621.590 E(IMPR)=91.226 E(VDW )=577.184 E(ELEC)=-15607.878 | | E(HARM)=114.887 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=5.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-13681.745 grad(E)=2.852 E(BOND)=282.936 E(ANGL)=229.158 | | E(DIHE)=621.643 E(IMPR)=91.262 E(VDW )=575.430 E(ELEC)=-15601.314 | | E(HARM)=112.420 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=5.038 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13714.708 grad(E)=2.555 E(BOND)=303.440 E(ANGL)=226.868 | | E(DIHE)=620.397 E(IMPR)=90.630 E(VDW )=589.463 E(ELEC)=-15686.802 | | E(HARM)=134.290 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=5.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13714.784 grad(E)=2.670 E(BOND)=305.624 E(ANGL)=227.061 | | E(DIHE)=620.337 E(IMPR)=90.621 E(VDW )=590.216 E(ELEC)=-15691.144 | | E(HARM)=135.469 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=5.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13741.026 grad(E)=2.676 E(BOND)=340.437 E(ANGL)=222.784 | | E(DIHE)=619.481 E(IMPR)=89.723 E(VDW )=601.321 E(ELEC)=-15776.738 | | E(HARM)=154.926 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=5.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13741.172 grad(E)=2.498 E(BOND)=336.515 E(ANGL)=222.753 | | E(DIHE)=619.538 E(IMPR)=89.765 E(VDW )=600.500 E(ELEC)=-15770.773 | | E(HARM)=153.510 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=5.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13764.237 grad(E)=2.296 E(BOND)=360.208 E(ANGL)=218.460 | | E(DIHE)=619.044 E(IMPR)=89.372 E(VDW )=606.666 E(ELEC)=-15833.128 | | E(HARM)=167.974 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=5.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13764.252 grad(E)=2.348 E(BOND)=361.276 E(ANGL)=218.443 | | E(DIHE)=619.032 E(IMPR)=89.367 E(VDW )=606.843 E(ELEC)=-15834.760 | | E(HARM)=168.369 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=5.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13785.321 grad(E)=2.411 E(BOND)=360.149 E(ANGL)=219.118 | | E(DIHE)=618.066 E(IMPR)=88.437 E(VDW )=612.568 E(ELEC)=-15871.161 | | E(HARM)=179.983 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=5.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13785.426 grad(E)=2.566 E(BOND)=361.191 E(ANGL)=219.408 | | E(DIHE)=617.995 E(IMPR)=88.387 E(VDW )=613.051 E(ELEC)=-15873.938 | | E(HARM)=180.908 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=5.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13812.270 grad(E)=2.032 E(BOND)=335.441 E(ANGL)=223.022 | | E(DIHE)=616.925 E(IMPR)=87.738 E(VDW )=619.865 E(ELEC)=-15895.722 | | E(HARM)=192.445 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=6.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-13814.366 grad(E)=2.492 E(BOND)=331.000 E(ANGL)=226.163 | | E(DIHE)=616.546 E(IMPR)=87.650 E(VDW )=622.750 E(ELEC)=-15903.820 | | E(HARM)=197.008 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=6.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-13827.531 grad(E)=3.376 E(BOND)=309.713 E(ANGL)=234.028 | | E(DIHE)=615.469 E(IMPR)=88.194 E(VDW )=630.979 E(ELEC)=-15925.156 | | E(HARM)=210.632 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=6.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0002 ----------------------- | Etotal =-13832.167 grad(E)=2.193 E(BOND)=309.881 E(ANGL)=229.901 | | E(DIHE)=615.819 E(IMPR)=87.903 E(VDW )=627.975 E(ELEC)=-15917.915 | | E(HARM)=205.801 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=6.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13849.580 grad(E)=1.844 E(BOND)=303.945 E(ANGL)=231.974 | | E(DIHE)=614.885 E(IMPR)=88.535 E(VDW )=628.265 E(ELEC)=-15936.149 | | E(HARM)=210.983 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=6.299 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-13851.580 grad(E)=2.360 E(BOND)=305.789 E(ANGL)=234.019 | | E(DIHE)=614.456 E(IMPR)=88.898 E(VDW )=628.599 E(ELEC)=-15944.827 | | E(HARM)=213.617 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=6.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13872.133 grad(E)=2.155 E(BOND)=315.888 E(ANGL)=238.466 | | E(DIHE)=612.564 E(IMPR)=90.676 E(VDW )=626.626 E(ELEC)=-15984.037 | | E(HARM)=220.243 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=5.945 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4806 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4806 atoms have been selected out of 4806 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1892 atoms have been selected out of 4806 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97365 15.18662 -22.49244 velocity [A/ps] : 0.00679 -0.01043 -0.01054 ang. mom. [amu A/ps] : 23438.76791 66062.12520 -52791.11046 kin. ener. [Kcal/mol] : 0.07637 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97365 15.18662 -22.49244 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)=-12684.366 E(kin)=1408.009 temperature=98.286 | | Etotal =-14092.376 grad(E)=2.275 E(BOND)=315.888 E(ANGL)=238.466 | | E(DIHE)=612.564 E(IMPR)=90.676 E(VDW )=626.626 E(ELEC)=-15984.037 | | E(HARM)=0.000 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=5.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11374.035 E(kin)=1272.969 temperature=88.859 | | Etotal =-12647.004 grad(E)=16.409 E(BOND)=753.329 E(ANGL)=563.526 | | E(DIHE)=615.013 E(IMPR)=119.250 E(VDW )=603.561 E(ELEC)=-15792.468 | | E(HARM)=480.721 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=8.558 | | 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)=-11861.340 E(kin)=1222.100 temperature=85.308 | | Etotal =-13083.440 grad(E)=13.617 E(BOND)=597.959 E(ANGL)=457.043 | | E(DIHE)=612.510 E(IMPR)=104.278 E(VDW )=650.666 E(ELEC)=-15882.564 | | E(HARM)=364.920 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=8.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=412.133 E(kin)=145.564 temperature=10.161 | | Etotal =333.417 grad(E)=2.369 E(BOND)=78.328 E(ANGL)=72.069 | | E(DIHE)=1.633 E(IMPR)=8.825 E(VDW )=27.112 E(ELEC)=77.892 | | E(HARM)=165.089 E(CDIH)=0.828 E(NCS )=0.000 E(NOE )=2.119 | | 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 466352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11563.558 E(kin)=1429.350 temperature=99.776 | | Etotal =-12992.908 grad(E)=15.711 E(BOND)=616.926 E(ANGL)=536.361 | | E(DIHE)=612.319 E(IMPR)=134.965 E(VDW )=730.551 E(ELEC)=-16073.845 | | E(HARM)=438.179 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=8.463 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11450.127 E(kin)=1469.946 temperature=102.609 | | Etotal =-12920.073 grad(E)=14.792 E(BOND)=635.818 E(ANGL)=508.174 | | E(DIHE)=613.055 E(IMPR)=128.971 E(VDW )=657.083 E(ELEC)=-15953.620 | | E(HARM)=479.367 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=8.017 | | 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)=64.855 E(kin)=99.943 temperature=6.976 | | Etotal =117.525 grad(E)=1.620 E(BOND)=71.056 E(ANGL)=55.118 | | E(DIHE)=1.418 E(IMPR)=7.241 E(VDW )=40.259 E(ELEC)=90.748 | | E(HARM)=25.118 E(CDIH)=0.635 E(NCS )=0.000 E(NOE )=0.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11655.733 E(kin)=1346.023 temperature=93.959 | | Etotal =-13001.756 grad(E)=14.204 E(BOND)=616.889 E(ANGL)=482.609 | | E(DIHE)=612.783 E(IMPR)=116.624 E(VDW )=653.874 E(ELEC)=-15918.092 | | E(HARM)=422.144 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=8.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=359.588 E(kin)=175.914 temperature=12.280 | | Etotal =262.986 grad(E)=2.113 E(BOND)=77.139 E(ANGL)=69.062 | | E(DIHE)=1.554 E(IMPR)=14.751 E(VDW )=34.471 E(ELEC)=91.725 | | E(HARM)=131.214 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=1.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11548.090 E(kin)=1512.484 temperature=105.579 | | Etotal =-13060.574 grad(E)=13.479 E(BOND)=591.923 E(ANGL)=466.424 | | E(DIHE)=615.942 E(IMPR)=120.075 E(VDW )=636.453 E(ELEC)=-15966.492 | | E(HARM)=462.551 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=9.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11547.993 E(kin)=1432.235 temperature=99.977 | | Etotal =-12980.228 grad(E)=14.461 E(BOND)=624.548 E(ANGL)=500.383 | | E(DIHE)=612.438 E(IMPR)=123.438 E(VDW )=673.012 E(ELEC)=-15978.650 | | E(HARM)=453.750 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=7.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.116 E(kin)=82.764 temperature=5.777 | | Etotal =79.519 grad(E)=1.322 E(BOND)=60.380 E(ANGL)=39.766 | | E(DIHE)=3.530 E(IMPR)=4.714 E(VDW )=34.739 E(ELEC)=40.909 | | E(HARM)=9.184 E(CDIH)=0.705 E(NCS )=0.000 E(NOE )=1.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11619.820 E(kin)=1374.761 temperature=95.965 | | Etotal =-12994.580 grad(E)=14.290 E(BOND)=619.442 E(ANGL)=488.533 | | E(DIHE)=612.668 E(IMPR)=118.896 E(VDW )=660.254 E(ELEC)=-15938.278 | | E(HARM)=432.679 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=8.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=298.075 E(kin)=156.733 temperature=10.941 | | Etotal =219.815 grad(E)=1.890 E(BOND)=72.078 E(ANGL)=61.458 | | E(DIHE)=2.406 E(IMPR)=12.759 E(VDW )=35.719 E(ELEC)=83.557 | | E(HARM)=108.297 E(CDIH)=0.744 E(NCS )=0.000 E(NOE )=1.565 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11585.968 E(kin)=1381.891 temperature=96.463 | | Etotal =-12967.860 grad(E)=14.791 E(BOND)=636.112 E(ANGL)=500.232 | | E(DIHE)=620.173 E(IMPR)=111.686 E(VDW )=665.069 E(ELEC)=-15948.379 | | E(HARM)=438.032 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=6.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11570.639 E(kin)=1437.648 temperature=100.355 | | Etotal =-13008.286 grad(E)=14.426 E(BOND)=607.839 E(ANGL)=496.022 | | E(DIHE)=619.275 E(IMPR)=117.183 E(VDW )=640.996 E(ELEC)=-15950.863 | | E(HARM)=449.692 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=8.305 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.605 E(kin)=59.089 temperature=4.125 | | Etotal =56.054 grad(E)=0.822 E(BOND)=51.450 E(ANGL)=26.156 | | E(DIHE)=3.117 E(IMPR)=2.430 E(VDW )=12.100 E(ELEC)=27.394 | | E(HARM)=14.890 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=1.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11607.524 E(kin)=1390.482 temperature=97.062 | | Etotal =-12998.007 grad(E)=14.324 E(BOND)=616.541 E(ANGL)=490.406 | | E(DIHE)=614.320 E(IMPR)=118.468 E(VDW )=655.439 E(ELEC)=-15941.424 | | E(HARM)=436.932 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=8.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=259.071 E(kin)=141.557 temperature=9.881 | | Etotal =192.509 grad(E)=1.689 E(BOND)=67.701 E(ANGL)=54.903 | | E(DIHE)=3.867 E(IMPR)=11.141 E(VDW )=32.604 E(ELEC)=73.849 | | E(HARM)=94.371 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=1.457 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97348 15.18945 -22.49719 velocity [A/ps] : -0.03179 -0.03573 0.01993 ang. mom. [amu A/ps] : -13028.44743 65557.05317 28046.17681 kin. ener. [Kcal/mol] : 0.77095 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: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1892 atoms have been selected out of 4806 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97348 15.18945 -22.49719 velocity [A/ps] : 0.03265 0.00514 0.02124 ang. mom. [amu A/ps] : 212285.74973 93377.37934 -85615.12255 kin. ener. [Kcal/mol] : 0.44322 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97348 15.18945 -22.49719 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)=-10513.265 E(kin)=2892.626 temperature=201.919 | | Etotal =-13405.891 grad(E)=14.480 E(BOND)=636.112 E(ANGL)=500.232 | | E(DIHE)=620.173 E(IMPR)=111.686 E(VDW )=665.069 E(ELEC)=-15948.379 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=6.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8656.764 E(kin)=2718.834 temperature=189.788 | | Etotal =-11375.598 grad(E)=23.579 E(BOND)=1233.805 E(ANGL)=856.203 | | E(DIHE)=619.474 E(IMPR)=127.727 E(VDW )=620.756 E(ELEC)=-15729.637 | | E(HARM)=878.587 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=13.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9387.424 E(kin)=2561.972 temperature=178.838 | | Etotal =-11949.396 grad(E)=21.588 E(BOND)=1033.453 E(ANGL)=769.033 | | E(DIHE)=619.151 E(IMPR)=121.703 E(VDW )=687.706 E(ELEC)=-15875.508 | | E(HARM)=678.602 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=11.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=599.337 E(kin)=173.203 temperature=12.090 | | Etotal =500.731 grad(E)=1.827 E(BOND)=108.251 E(ANGL)=89.663 | | E(DIHE)=1.708 E(IMPR)=6.028 E(VDW )=42.973 E(ELEC)=91.933 | | E(HARM)=298.915 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=2.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8734.272 E(kin)=2874.529 temperature=200.656 | | Etotal =-11608.801 grad(E)=23.713 E(BOND)=1104.685 E(ANGL)=882.798 | | E(DIHE)=608.149 E(IMPR)=129.613 E(VDW )=771.431 E(ELEC)=-15902.576 | | E(HARM)=775.784 E(CDIH)=6.609 E(NCS )=0.000 E(NOE )=14.705 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8671.908 E(kin)=2883.179 temperature=201.260 | | Etotal =-11555.087 grad(E)=23.082 E(BOND)=1131.913 E(ANGL)=840.474 | | E(DIHE)=614.175 E(IMPR)=130.730 E(VDW )=692.797 E(ELEC)=-15782.504 | | E(HARM)=800.806 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=11.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.539 E(kin)=86.491 temperature=6.037 | | Etotal =89.685 grad(E)=0.840 E(BOND)=71.129 E(ANGL)=48.622 | | E(DIHE)=4.511 E(IMPR)=1.911 E(VDW )=45.578 E(ELEC)=71.606 | | E(HARM)=22.020 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=2.747 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9029.666 E(kin)=2722.575 temperature=190.049 | | Etotal =-11752.241 grad(E)=22.335 E(BOND)=1082.683 E(ANGL)=804.753 | | E(DIHE)=616.663 E(IMPR)=126.217 E(VDW )=690.252 E(ELEC)=-15829.006 | | E(HARM)=739.704 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=11.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=554.953 E(kin)=211.030 temperature=14.731 | | Etotal =410.192 grad(E)=1.606 E(BOND)=103.983 E(ANGL)=80.484 | | E(DIHE)=4.222 E(IMPR)=6.353 E(VDW )=44.368 E(ELEC)=94.615 | | E(HARM)=220.570 E(CDIH)=1.108 E(NCS )=0.000 E(NOE )=2.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8718.915 E(kin)=2855.023 temperature=199.294 | | Etotal =-11573.938 grad(E)=23.058 E(BOND)=1085.672 E(ANGL)=842.074 | | E(DIHE)=622.191 E(IMPR)=131.322 E(VDW )=628.821 E(ELEC)=-15672.859 | | E(HARM)=771.861 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=11.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8754.937 E(kin)=2861.650 temperature=199.757 | | Etotal =-11616.588 grad(E)=22.868 E(BOND)=1113.474 E(ANGL)=823.279 | | E(DIHE)=613.647 E(IMPR)=126.934 E(VDW )=708.978 E(ELEC)=-15782.027 | | E(HARM)=762.478 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=11.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.275 E(kin)=68.391 temperature=4.774 | | Etotal =69.398 grad(E)=0.699 E(BOND)=66.784 E(ANGL)=37.131 | | E(DIHE)=5.508 E(IMPR)=2.543 E(VDW )=42.207 E(ELEC)=73.546 | | E(HARM)=8.256 E(CDIH)=1.060 E(NCS )=0.000 E(NOE )=1.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8938.090 E(kin)=2768.934 temperature=193.285 | | Etotal =-11707.024 grad(E)=22.513 E(BOND)=1092.947 E(ANGL)=810.929 | | E(DIHE)=615.658 E(IMPR)=126.456 E(VDW )=696.494 E(ELEC)=-15813.347 | | E(HARM)=747.295 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=11.520 | | 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 150 steps ----------------------- | E(kin)+E(total)=471.380 E(kin)=188.537 temperature=13.161 | | Etotal =343.317 grad(E)=1.395 E(BOND)=94.370 E(ANGL)=69.673 | | E(DIHE)=4.901 E(IMPR)=5.402 E(VDW )=44.543 E(ELEC)=90.892 | | E(HARM)=180.477 E(CDIH)=1.116 E(NCS )=0.000 E(NOE )=2.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8775.088 E(kin)=2956.735 temperature=206.394 | | Etotal =-11731.823 grad(E)=21.994 E(BOND)=1054.928 E(ANGL)=785.899 | | E(DIHE)=631.052 E(IMPR)=118.413 E(VDW )=724.022 E(ELEC)=-15775.886 | | E(HARM)=713.480 E(CDIH)=6.615 E(NCS )=0.000 E(NOE )=9.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8729.723 E(kin)=2876.611 temperature=200.801 | | Etotal =-11606.333 grad(E)=22.917 E(BOND)=1108.719 E(ANGL)=847.378 | | E(DIHE)=628.267 E(IMPR)=125.586 E(VDW )=673.800 E(ELEC)=-15773.069 | | E(HARM)=766.839 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=10.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.521 E(kin)=56.210 temperature=3.924 | | Etotal =58.988 grad(E)=0.506 E(BOND)=58.586 E(ANGL)=33.921 | | E(DIHE)=2.125 E(IMPR)=3.807 E(VDW )=41.700 E(ELEC)=56.536 | | E(HARM)=27.124 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=2.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8885.998 E(kin)=2795.853 temperature=195.164 | | Etotal =-11681.851 grad(E)=22.614 E(BOND)=1096.890 E(ANGL)=820.041 | | E(DIHE)=618.810 E(IMPR)=126.238 E(VDW )=690.820 E(ELEC)=-15803.277 | | E(HARM)=752.181 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=11.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=418.151 E(kin)=172.115 temperature=12.014 | | Etotal =301.945 grad(E)=1.246 E(BOND)=87.086 E(ANGL)=64.633 | | E(DIHE)=6.997 E(IMPR)=5.064 E(VDW )=44.937 E(ELEC)=85.436 | | E(HARM)=157.113 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=2.321 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97085 15.18512 -22.49581 velocity [A/ps] : -0.02666 0.03693 0.03233 ang. mom. [amu A/ps] : -1389.63751 44759.74526 -5863.81045 kin. ener. [Kcal/mol] : 0.89583 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: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1892 atoms have been selected out of 4806 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97085 15.18512 -22.49581 velocity [A/ps] : -0.00749 0.01134 -0.03322 ang. mom. [amu A/ps] : 55477.91337 -9144.70214 15398.63025 kin. ener. [Kcal/mol] : 0.36985 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97085 15.18512 -22.49581 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)=-8042.215 E(kin)=4403.088 temperature=307.357 | | Etotal =-12445.303 grad(E)=21.625 E(BOND)=1054.928 E(ANGL)=785.899 | | E(DIHE)=631.052 E(IMPR)=118.413 E(VDW )=724.022 E(ELEC)=-15775.886 | | E(HARM)=0.000 E(CDIH)=6.615 E(NCS )=0.000 E(NOE )=9.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5725.779 E(kin)=4144.773 temperature=289.325 | | Etotal =-9870.553 grad(E)=29.652 E(BOND)=1714.148 E(ANGL)=1205.305 | | E(DIHE)=621.051 E(IMPR)=156.012 E(VDW )=602.729 E(ELEC)=-15393.125 | | E(HARM)=1200.149 E(CDIH)=8.232 E(NCS )=0.000 E(NOE )=14.946 | | 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)=-6688.360 E(kin)=3916.843 temperature=273.414 | | Etotal =-10605.202 grad(E)=27.368 E(BOND)=1480.752 E(ANGL)=1095.826 | | E(DIHE)=626.058 E(IMPR)=138.129 E(VDW )=699.969 E(ELEC)=-15599.921 | | E(HARM)=932.333 E(CDIH)=7.761 E(NCS )=0.000 E(NOE )=13.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=769.922 E(kin)=201.227 temperature=14.047 | | Etotal =669.160 grad(E)=1.675 E(BOND)=115.592 E(ANGL)=110.278 | | E(DIHE)=2.500 E(IMPR)=10.459 E(VDW )=64.812 E(ELEC)=151.079 | | E(HARM)=398.314 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=2.224 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5886.311 E(kin)=4263.361 temperature=297.603 | | Etotal =-10149.673 grad(E)=29.764 E(BOND)=1627.014 E(ANGL)=1221.625 | | E(DIHE)=613.227 E(IMPR)=157.510 E(VDW )=804.190 E(ELEC)=-15682.435 | | E(HARM)=1080.499 E(CDIH)=11.052 E(NCS )=0.000 E(NOE )=17.645 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5761.308 E(kin)=4328.271 temperature=302.134 | | Etotal =-10089.580 grad(E)=28.974 E(BOND)=1612.507 E(ANGL)=1194.637 | | E(DIHE)=615.871 E(IMPR)=158.568 E(VDW )=695.448 E(ELEC)=-15503.584 | | E(HARM)=1114.863 E(CDIH)=8.280 E(NCS )=0.000 E(NOE )=13.831 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.218 E(kin)=86.939 temperature=6.069 | | Etotal =112.874 grad(E)=0.807 E(BOND)=76.042 E(ANGL)=57.106 | | E(DIHE)=4.002 E(IMPR)=2.646 E(VDW )=47.914 E(ELEC)=90.714 | | E(HARM)=27.513 E(CDIH)=3.195 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 100 steps ----------------------------- | E(kin)+E(total)=-6224.834 E(kin)=4122.557 temperature=287.774 | | Etotal =-10347.391 grad(E)=28.171 E(BOND)=1546.629 E(ANGL)=1145.232 | | E(DIHE)=620.964 E(IMPR)=148.348 E(VDW )=697.708 E(ELEC)=-15551.752 | | E(HARM)=1023.598 E(CDIH)=8.021 E(NCS )=0.000 E(NOE )=13.860 | | 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)=716.282 E(kin)=257.573 temperature=17.980 | | Etotal =544.724 grad(E)=1.541 E(BOND)=117.948 E(ANGL)=100.757 | | E(DIHE)=6.089 E(IMPR)=12.753 E(VDW )=57.038 E(ELEC)=133.593 | | E(HARM)=296.707 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=2.214 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5853.472 E(kin)=4276.389 temperature=298.513 | | Etotal =-10129.861 grad(E)=28.914 E(BOND)=1620.271 E(ANGL)=1170.046 | | E(DIHE)=623.573 E(IMPR)=145.909 E(VDW )=692.399 E(ELEC)=-15525.434 | | E(HARM)=1122.240 E(CDIH)=7.092 E(NCS )=0.000 E(NOE )=14.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5876.656 E(kin)=4291.135 temperature=299.542 | | Etotal =-10167.791 grad(E)=28.815 E(BOND)=1598.900 E(ANGL)=1171.268 | | E(DIHE)=620.749 E(IMPR)=147.025 E(VDW )=749.081 E(ELEC)=-15565.785 | | E(HARM)=1088.192 E(CDIH)=8.094 E(NCS )=0.000 E(NOE )=14.685 | | 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)=20.530 E(kin)=70.053 temperature=4.890 | | Etotal =71.781 grad(E)=0.654 E(BOND)=55.794 E(ANGL)=49.932 | | E(DIHE)=2.390 E(IMPR)=3.918 E(VDW )=50.836 E(ELEC)=47.574 | | E(HARM)=21.895 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=1.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6108.775 E(kin)=4178.750 temperature=291.697 | | Etotal =-10287.524 grad(E)=28.386 E(BOND)=1564.053 E(ANGL)=1153.911 | | E(DIHE)=620.893 E(IMPR)=147.907 E(VDW )=714.832 E(ELEC)=-15556.430 | | E(HARM)=1045.129 E(CDIH)=8.045 E(NCS )=0.000 E(NOE )=14.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=607.552 E(kin)=228.430 temperature=15.945 | | Etotal =454.645 grad(E)=1.348 E(BOND)=104.496 E(ANGL)=88.032 | | E(DIHE)=5.161 E(IMPR)=10.674 E(VDW )=60.140 E(ELEC)=112.678 | | E(HARM)=244.493 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=2.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6017.705 E(kin)=4427.803 temperature=309.082 | | Etotal =-10445.508 grad(E)=27.582 E(BOND)=1517.341 E(ANGL)=1102.762 | | E(DIHE)=624.033 E(IMPR)=132.005 E(VDW )=746.595 E(ELEC)=-15584.142 | | E(HARM)=995.142 E(CDIH)=7.107 E(NCS )=0.000 E(NOE )=13.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5897.921 E(kin)=4328.371 temperature=302.141 | | Etotal =-10226.292 grad(E)=28.747 E(BOND)=1588.838 E(ANGL)=1174.295 | | E(DIHE)=620.563 E(IMPR)=139.743 E(VDW )=708.104 E(ELEC)=-15561.005 | | E(HARM)=1083.417 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=13.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.442 E(kin)=66.213 temperature=4.622 | | Etotal =100.324 grad(E)=0.647 E(BOND)=64.239 E(ANGL)=48.102 | | E(DIHE)=2.014 E(IMPR)=3.884 E(VDW )=21.938 E(ELEC)=47.049 | | E(HARM)=51.407 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=1.724 | | E(COUP)=0.000 E(CARB)=0.000 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)=-6056.061 E(kin)=4216.155 temperature=294.308 | | Etotal =-10272.216 grad(E)=28.476 E(BOND)=1570.249 E(ANGL)=1159.007 | | E(DIHE)=620.810 E(IMPR)=145.866 E(VDW )=713.150 E(ELEC)=-15557.574 | | E(HARM)=1054.701 E(CDIH)=7.592 E(NCS )=0.000 E(NOE )=13.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=534.873 E(kin)=210.781 temperature=14.714 | | Etotal =397.801 grad(E)=1.221 E(BOND)=96.625 E(ANGL)=80.428 | | E(DIHE)=4.584 E(IMPR)=10.086 E(VDW )=53.305 E(ELEC)=100.397 | | E(HARM)=213.935 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=1.994 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.96524 15.18829 -22.49472 velocity [A/ps] : 0.02347 -0.01386 -0.00987 ang. mom. [amu A/ps] : 94661.78350 48919.32575 -61399.99183 kin. ener. [Kcal/mol] : 0.24134 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: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1892 atoms have been selected out of 4806 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.96524 15.18829 -22.49472 velocity [A/ps] : 0.03740 0.01073 0.03596 ang. mom. [amu A/ps] : 42512.52283-297495.29326 84844.87117 kin. ener. [Kcal/mol] : 0.80603 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.96524 15.18829 -22.49472 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)=-5831.718 E(kin)=5608.932 temperature=391.530 | | Etotal =-11440.650 grad(E)=27.101 E(BOND)=1517.341 E(ANGL)=1102.762 | | E(DIHE)=624.033 E(IMPR)=132.005 E(VDW )=746.595 E(ELEC)=-15584.142 | | E(HARM)=0.000 E(CDIH)=7.107 E(NCS )=0.000 E(NOE )=13.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2811.397 E(kin)=5597.347 temperature=390.722 | | Etotal =-8408.744 grad(E)=33.810 E(BOND)=2169.528 E(ANGL)=1502.237 | | E(DIHE)=629.395 E(IMPR)=167.522 E(VDW )=630.736 E(ELEC)=-15080.964 | | E(HARM)=1550.634 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=15.965 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4093.859 E(kin)=5236.692 temperature=365.546 | | Etotal =-9330.550 grad(E)=31.919 E(BOND)=1931.771 E(ANGL)=1389.595 | | E(DIHE)=624.502 E(IMPR)=144.705 E(VDW )=691.385 E(ELEC)=-15354.116 | | E(HARM)=1219.033 E(CDIH)=8.193 E(NCS )=0.000 E(NOE )=14.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=993.144 E(kin)=231.406 temperature=16.153 | | Etotal =874.410 grad(E)=1.728 E(BOND)=169.609 E(ANGL)=118.072 | | E(DIHE)=4.917 E(IMPR)=11.413 E(VDW )=49.191 E(ELEC)=154.905 | | E(HARM)=538.085 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=1.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2808.946 E(kin)=5697.273 temperature=397.697 | | Etotal =-8506.218 grad(E)=34.873 E(BOND)=2130.011 E(ANGL)=1632.711 | | E(DIHE)=617.030 E(IMPR)=156.542 E(VDW )=799.504 E(ELEC)=-15343.988 | | E(HARM)=1469.445 E(CDIH)=10.954 E(NCS )=0.000 E(NOE )=21.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2836.127 E(kin)=5734.934 temperature=400.326 | | Etotal =-8571.061 grad(E)=33.845 E(BOND)=2124.163 E(ANGL)=1523.804 | | E(DIHE)=627.121 E(IMPR)=156.225 E(VDW )=702.968 E(ELEC)=-15174.971 | | E(HARM)=1440.618 E(CDIH)=8.706 E(NCS )=0.000 E(NOE )=20.305 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.504 E(kin)=112.775 temperature=7.872 | | Etotal =115.365 grad(E)=1.012 E(BOND)=80.035 E(ANGL)=72.234 | | E(DIHE)=5.384 E(IMPR)=6.277 E(VDW )=57.952 E(ELEC)=77.826 | | E(HARM)=45.385 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=3.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3464.993 E(kin)=5485.813 temperature=382.936 | | Etotal =-8950.806 grad(E)=32.882 E(BOND)=2027.967 E(ANGL)=1456.700 | | E(DIHE)=625.812 E(IMPR)=150.465 E(VDW )=697.177 E(ELEC)=-15264.543 | | E(HARM)=1329.825 E(CDIH)=8.449 E(NCS )=0.000 E(NOE )=17.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=943.011 E(kin)=308.537 temperature=21.537 | | Etotal =730.176 grad(E)=1.713 E(BOND)=163.829 E(ANGL)=118.669 | | E(DIHE)=5.319 E(IMPR)=10.863 E(VDW )=54.061 E(ELEC)=151.820 | | E(HARM)=397.584 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=3.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2974.278 E(kin)=5689.560 temperature=397.159 | | Etotal =-8663.838 grad(E)=33.740 E(BOND)=2179.995 E(ANGL)=1483.475 | | E(DIHE)=617.115 E(IMPR)=149.193 E(VDW )=701.935 E(ELEC)=-15213.054 | | E(HARM)=1385.713 E(CDIH)=7.099 E(NCS )=0.000 E(NOE )=24.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2941.368 E(kin)=5756.022 temperature=401.798 | | Etotal =-8697.390 grad(E)=33.666 E(BOND)=2114.412 E(ANGL)=1491.572 | | E(DIHE)=616.680 E(IMPR)=147.269 E(VDW )=722.964 E(ELEC)=-15226.184 | | E(HARM)=1408.813 E(CDIH)=8.957 E(NCS )=0.000 E(NOE )=18.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.509 E(kin)=86.954 temperature=6.070 | | Etotal =87.581 grad(E)=0.751 E(BOND)=66.241 E(ANGL)=69.653 | | E(DIHE)=1.798 E(IMPR)=3.273 E(VDW )=21.837 E(ELEC)=52.100 | | E(HARM)=18.135 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=3.378 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3290.451 E(kin)=5575.883 temperature=389.223 | | Etotal =-8866.334 grad(E)=33.143 E(BOND)=2056.782 E(ANGL)=1468.324 | | E(DIHE)=622.768 E(IMPR)=149.400 E(VDW )=705.772 E(ELEC)=-15251.757 | | E(HARM)=1356.154 E(CDIH)=8.619 E(NCS )=0.000 E(NOE )=17.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=809.223 E(kin)=286.721 temperature=20.014 | | Etotal =610.136 grad(E)=1.510 E(BOND)=144.971 E(ANGL)=106.187 | | E(DIHE)=6.202 E(IMPR)=9.193 E(VDW )=47.489 E(ELEC)=128.833 | | E(HARM)=326.922 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=3.806 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3024.265 E(kin)=5912.600 temperature=412.728 | | Etotal =-8936.865 grad(E)=32.003 E(BOND)=1980.800 E(ANGL)=1411.425 | | E(DIHE)=626.742 E(IMPR)=156.129 E(VDW )=700.281 E(ELEC)=-15164.943 | | E(HARM)=1329.300 E(CDIH)=15.900 E(NCS )=0.000 E(NOE )=7.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2997.887 E(kin)=5743.020 temperature=400.890 | | Etotal =-8740.908 grad(E)=33.518 E(BOND)=2097.160 E(ANGL)=1494.603 | | E(DIHE)=619.963 E(IMPR)=157.303 E(VDW )=689.842 E(ELEC)=-15205.936 | | E(HARM)=1375.695 E(CDIH)=11.223 E(NCS )=0.000 E(NOE )=19.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.734 E(kin)=97.593 temperature=6.812 | | Etotal =101.600 grad(E)=0.964 E(BOND)=82.130 E(ANGL)=68.974 | | E(DIHE)=3.939 E(IMPR)=3.644 E(VDW )=17.379 E(ELEC)=56.204 | | E(HARM)=23.644 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=4.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3217.310 E(kin)=5617.667 temperature=392.140 | | Etotal =-8834.977 grad(E)=33.237 E(BOND)=2066.876 E(ANGL)=1474.894 | | E(DIHE)=622.067 E(IMPR)=151.376 E(VDW )=701.790 E(ELEC)=-15240.302 | | E(HARM)=1361.040 E(CDIH)=9.270 E(NCS )=0.000 E(NOE )=18.013 | | 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)=712.291 E(kin)=263.202 temperature=18.373 | | Etotal =533.601 grad(E)=1.403 E(BOND)=133.246 E(ANGL)=98.872 | | E(DIHE)=5.849 E(IMPR)=8.855 E(VDW )=42.596 E(ELEC)=116.756 | | E(HARM)=283.496 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=3.998 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.96766 15.19134 -22.49557 velocity [A/ps] : 0.09508 -0.00390 -0.04792 ang. mom. [amu A/ps] : -12872.96331 76993.77494 -4249.00045 kin. ener. [Kcal/mol] : 3.25971 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: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1892 atoms have been selected out of 4806 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.96766 15.19134 -22.49557 velocity [A/ps] : -0.04942 0.03341 -0.00479 ang. mom. [amu A/ps] : 51381.09384 -215.24607 133046.45649 kin. ener. [Kcal/mol] : 1.02859 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.96766 15.19134 -22.49557 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3015.674 E(kin)=7250.491 temperature=506.119 | | Etotal =-10266.165 grad(E)=31.465 E(BOND)=1980.800 E(ANGL)=1411.425 | | E(DIHE)=626.742 E(IMPR)=156.129 E(VDW )=700.281 E(ELEC)=-15164.943 | | E(HARM)=0.000 E(CDIH)=15.900 E(NCS )=0.000 E(NOE )=7.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=178.509 E(kin)=6965.941 temperature=486.256 | | Etotal =-6787.432 grad(E)=38.718 E(BOND)=2725.863 E(ANGL)=1919.359 | | E(DIHE)=641.571 E(IMPR)=182.782 E(VDW )=466.288 E(ELEC)=-14666.494 | | E(HARM)=1916.251 E(CDIH)=9.385 E(NCS )=0.000 E(NOE )=17.562 | | 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)=-1243.116 E(kin)=6636.514 temperature=463.261 | | Etotal =-7879.630 grad(E)=36.346 E(BOND)=2431.802 E(ANGL)=1761.742 | | E(DIHE)=627.973 E(IMPR)=163.833 E(VDW )=660.686 E(ELEC)=-14996.131 | | E(HARM)=1438.251 E(CDIH)=13.761 E(NCS )=0.000 E(NOE )=18.453 | | 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)=1070.500 E(kin)=236.802 temperature=16.530 | | Etotal =976.583 grad(E)=1.678 E(BOND)=181.503 E(ANGL)=126.020 | | E(DIHE)=6.966 E(IMPR)=11.467 E(VDW )=106.366 E(ELEC)=207.174 | | E(HARM)=648.153 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=4.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=110.802 E(kin)=7019.389 temperature=489.987 | | Etotal =-6908.587 grad(E)=39.317 E(BOND)=2789.794 E(ANGL)=1967.816 | | E(DIHE)=628.122 E(IMPR)=174.305 E(VDW )=794.308 E(ELEC)=-14985.965 | | E(HARM)=1685.427 E(CDIH)=11.792 E(NCS )=0.000 E(NOE )=25.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=151.300 E(kin)=7176.737 temperature=500.971 | | Etotal =-7025.437 grad(E)=38.243 E(BOND)=2647.237 E(ANGL)=1906.993 | | E(DIHE)=630.408 E(IMPR)=173.986 E(VDW )=620.711 E(ELEC)=-14734.493 | | E(HARM)=1698.233 E(CDIH)=12.099 E(NCS )=0.000 E(NOE )=19.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.625 E(kin)=100.464 temperature=7.013 | | Etotal =113.664 grad(E)=0.774 E(BOND)=95.642 E(ANGL)=80.078 | | E(DIHE)=6.154 E(IMPR)=5.603 E(VDW )=98.263 E(ELEC)=104.363 | | E(HARM)=80.531 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=3.078 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-545.908 E(kin)=6906.626 temperature=482.116 | | Etotal =-7452.534 grad(E)=37.294 E(BOND)=2539.520 E(ANGL)=1834.368 | | E(DIHE)=629.190 E(IMPR)=168.909 E(VDW )=640.698 E(ELEC)=-14865.312 | | E(HARM)=1568.242 E(CDIH)=12.930 E(NCS )=0.000 E(NOE )=18.921 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1030.011 E(kin)=325.644 temperature=22.732 | | Etotal =815.922 grad(E)=1.615 E(BOND)=180.688 E(ANGL)=128.145 | | E(DIHE)=6.684 E(IMPR)=10.355 E(VDW )=104.327 E(ELEC)=209.809 | | E(HARM)=479.783 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=3.660 | | 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 468145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=45.170 E(kin)=7245.986 temperature=505.805 | | Etotal =-7200.816 grad(E)=37.795 E(BOND)=2502.579 E(ANGL)=1882.820 | | E(DIHE)=633.181 E(IMPR)=193.687 E(VDW )=579.504 E(ELEC)=-14618.758 | | E(HARM)=1592.880 E(CDIH)=8.150 E(NCS )=0.000 E(NOE )=25.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=73.126 E(kin)=7177.111 temperature=500.997 | | Etotal =-7103.986 grad(E)=38.099 E(BOND)=2622.720 E(ANGL)=1899.044 | | E(DIHE)=629.489 E(IMPR)=175.747 E(VDW )=665.424 E(ELEC)=-14796.888 | | E(HARM)=1667.783 E(CDIH)=12.880 E(NCS )=0.000 E(NOE )=19.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.599 E(kin)=70.007 temperature=4.887 | | Etotal =70.204 grad(E)=0.593 E(BOND)=73.150 E(ANGL)=56.031 | | E(DIHE)=1.590 E(IMPR)=11.794 E(VDW )=85.993 E(ELEC)=106.324 | | E(HARM)=33.282 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=2.747 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-339.563 E(kin)=6996.788 temperature=488.409 | | Etotal =-7336.351 grad(E)=37.562 E(BOND)=2567.253 E(ANGL)=1855.926 | | E(DIHE)=629.290 E(IMPR)=171.188 E(VDW )=648.940 E(ELEC)=-14842.504 | | E(HARM)=1601.422 E(CDIH)=12.913 E(NCS )=0.000 E(NOE )=19.219 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=890.261 E(kin)=297.638 temperature=20.777 | | Etotal =687.357 grad(E)=1.414 E(BOND)=158.390 E(ANGL)=113.682 | | E(DIHE)=5.536 E(IMPR)=11.324 E(VDW )=99.282 E(ELEC)=184.811 | | E(HARM)=395.009 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=3.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-40.690 E(kin)=7369.193 temperature=514.405 | | Etotal =-7409.883 grad(E)=37.096 E(BOND)=2470.985 E(ANGL)=1776.538 | | E(DIHE)=637.564 E(IMPR)=168.605 E(VDW )=710.738 E(ELEC)=-14794.795 | | E(HARM)=1580.248 E(CDIH)=15.692 E(NCS )=0.000 E(NOE )=24.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=60.847 E(kin)=7180.198 temperature=501.212 | | Etotal =-7119.351 grad(E)=38.053 E(BOND)=2602.561 E(ANGL)=1895.665 | | E(DIHE)=636.274 E(IMPR)=184.218 E(VDW )=658.168 E(ELEC)=-14791.292 | | E(HARM)=1659.714 E(CDIH)=14.415 E(NCS )=0.000 E(NOE )=20.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.240 E(kin)=78.751 temperature=5.497 | | Etotal =97.420 grad(E)=0.546 E(BOND)=95.646 E(ANGL)=45.318 | | E(DIHE)=2.505 E(IMPR)=7.260 E(VDW )=30.924 E(ELEC)=79.282 | | E(HARM)=50.324 E(CDIH)=4.056 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 200 steps ----------------------------- | E(kin)+E(total)=-239.461 E(kin)=7042.640 temperature=491.610 | | Etotal =-7282.101 grad(E)=37.685 E(BOND)=2576.080 E(ANGL)=1865.861 | | E(DIHE)=631.036 E(IMPR)=174.446 E(VDW )=651.247 E(ELEC)=-14829.701 | | E(HARM)=1615.995 E(CDIH)=13.289 E(NCS )=0.000 E(NOE )=19.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=790.452 E(kin)=272.578 temperature=19.027 | | Etotal =604.604 grad(E)=1.272 E(BOND)=146.070 E(ANGL)=102.480 | | E(DIHE)=5.805 E(IMPR)=11.882 E(VDW )=87.451 E(ELEC)=166.372 | | E(HARM)=343.939 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=3.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 velocity [A/ps] : -0.04214 -0.02556 0.03827 ang. mom. [amu A/ps] : 200387.10268 19340.30884 124772.36239 kin. ener. [Kcal/mol] : 1.11802 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: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4806 SELRPN: 0 atoms have been selected out of 4806 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 velocity [A/ps] : -0.07335 -0.00335 -0.00593 ang. mom. [amu A/ps] : 339968.41878 310558.38703 52779.37498 kin. ener. [Kcal/mol] : 1.55844 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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 12526 exclusions, 4287 interactions(1-4) and 8239 GB exclusions NBONDS: found 467661 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)=-642.151 E(kin)=7072.852 temperature=493.719 | | Etotal =-7715.003 grad(E)=36.581 E(BOND)=2470.985 E(ANGL)=1776.538 | | E(DIHE)=1912.693 E(IMPR)=168.605 E(VDW )=710.738 E(ELEC)=-14794.795 | | E(HARM)=0.000 E(CDIH)=15.692 E(NCS )=0.000 E(NOE )=24.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-414.704 E(kin)=7222.289 temperature=504.151 | | Etotal =-7636.993 grad(E)=36.955 E(BOND)=2432.221 E(ANGL)=2026.269 | | E(DIHE)=1604.753 E(IMPR)=204.557 E(VDW )=557.290 E(ELEC)=-14498.461 | | E(HARM)=0.000 E(CDIH)=10.696 E(NCS )=0.000 E(NOE )=25.682 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-435.685 E(kin)=7138.198 temperature=498.281 | | Etotal =-7573.883 grad(E)=37.009 E(BOND)=2474.223 E(ANGL)=1984.213 | | E(DIHE)=1716.686 E(IMPR)=189.235 E(VDW )=699.052 E(ELEC)=-14680.522 | | E(HARM)=0.000 E(CDIH)=16.789 E(NCS )=0.000 E(NOE )=26.441 | | 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)=116.705 E(kin)=99.576 temperature=6.951 | | Etotal =130.472 grad(E)=0.434 E(BOND)=90.660 E(ANGL)=82.147 | | E(DIHE)=88.582 E(IMPR)=10.071 E(VDW )=52.611 E(ELEC)=135.654 | | E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=4.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-607.000 E(kin)=7078.046 temperature=494.082 | | Etotal =-7685.046 grad(E)=37.734 E(BOND)=2439.622 E(ANGL)=2113.574 | | E(DIHE)=1572.074 E(IMPR)=228.353 E(VDW )=402.083 E(ELEC)=-14501.156 | | E(HARM)=0.000 E(CDIH)=21.876 E(NCS )=0.000 E(NOE )=38.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-552.324 E(kin)=7186.556 temperature=501.656 | | Etotal =-7738.881 grad(E)=36.892 E(BOND)=2437.893 E(ANGL)=2053.296 | | E(DIHE)=1589.374 E(IMPR)=207.352 E(VDW )=453.621 E(ELEC)=-14523.043 | | E(HARM)=0.000 E(CDIH)=14.930 E(NCS )=0.000 E(NOE )=27.696 | | 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)=75.184 E(kin)=87.111 temperature=6.081 | | Etotal =104.629 grad(E)=0.606 E(BOND)=76.089 E(ANGL)=47.762 | | E(DIHE)=8.481 E(IMPR)=9.741 E(VDW )=38.149 E(ELEC)=56.683 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=3.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-494.005 E(kin)=7162.377 temperature=499.968 | | Etotal =-7656.382 grad(E)=36.951 E(BOND)=2456.058 E(ANGL)=2018.755 | | E(DIHE)=1653.030 E(IMPR)=198.294 E(VDW )=576.337 E(ELEC)=-14601.783 | | E(HARM)=0.000 E(CDIH)=15.859 E(NCS )=0.000 E(NOE )=27.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.182 E(kin)=96.626 temperature=6.745 | | Etotal =144.191 grad(E)=0.530 E(BOND)=85.641 E(ANGL)=75.550 | | E(DIHE)=89.507 E(IMPR)=13.424 E(VDW )=131.037 E(ELEC)=130.412 | | E(HARM)=0.000 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=4.042 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-854.919 E(kin)=7204.899 temperature=502.937 | | Etotal =-8059.819 grad(E)=36.579 E(BOND)=2291.742 E(ANGL)=2057.579 | | E(DIHE)=1562.188 E(IMPR)=217.691 E(VDW )=435.555 E(ELEC)=-14667.553 | | E(HARM)=0.000 E(CDIH)=11.635 E(NCS )=0.000 E(NOE )=31.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-715.584 E(kin)=7195.230 temperature=502.262 | | Etotal =-7910.814 grad(E)=36.666 E(BOND)=2423.792 E(ANGL)=2050.546 | | E(DIHE)=1558.874 E(IMPR)=235.223 E(VDW )=435.998 E(ELEC)=-14666.794 | | E(HARM)=0.000 E(CDIH)=15.052 E(NCS )=0.000 E(NOE )=36.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.741 E(kin)=80.210 temperature=5.599 | | Etotal =122.594 grad(E)=0.705 E(BOND)=75.031 E(ANGL)=53.572 | | E(DIHE)=10.843 E(IMPR)=8.320 E(VDW )=26.251 E(ELEC)=83.646 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=4.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-567.864 E(kin)=7173.328 temperature=500.733 | | Etotal =-7741.193 grad(E)=36.856 E(BOND)=2445.303 E(ANGL)=2029.352 | | E(DIHE)=1621.645 E(IMPR)=210.603 E(VDW )=529.557 E(ELEC)=-14623.453 | | E(HARM)=0.000 E(CDIH)=15.590 E(NCS )=0.000 E(NOE )=30.211 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.310 E(kin)=92.783 temperature=6.477 | | Etotal =182.363 grad(E)=0.609 E(BOND)=83.651 E(ANGL)=70.615 | | E(DIHE)=85.733 E(IMPR)=21.125 E(VDW )=126.702 E(ELEC)=120.871 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=6.071 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1018.091 E(kin)=7209.145 temperature=503.233 | | Etotal =-8227.236 grad(E)=36.202 E(BOND)=2394.341 E(ANGL)=2034.364 | | E(DIHE)=1547.128 E(IMPR)=214.808 E(VDW )=487.685 E(ELEC)=-14946.062 | | E(HARM)=0.000 E(CDIH)=13.496 E(NCS )=0.000 E(NOE )=27.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-910.879 E(kin)=7184.113 temperature=501.486 | | Etotal =-8094.992 grad(E)=36.386 E(BOND)=2381.312 E(ANGL)=2040.982 | | E(DIHE)=1562.610 E(IMPR)=222.960 E(VDW )=436.408 E(ELEC)=-14781.799 | | E(HARM)=0.000 E(CDIH)=15.944 E(NCS )=0.000 E(NOE )=26.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.150 E(kin)=60.569 temperature=4.228 | | Etotal =79.041 grad(E)=0.439 E(BOND)=62.499 E(ANGL)=52.641 | | E(DIHE)=12.094 E(IMPR)=5.206 E(VDW )=23.094 E(ELEC)=72.868 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=3.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-653.618 E(kin)=7176.025 temperature=500.921 | | Etotal =-7829.642 grad(E)=36.738 E(BOND)=2429.305 E(ANGL)=2032.259 | | E(DIHE)=1606.886 E(IMPR)=213.693 E(VDW )=506.270 E(ELEC)=-14663.040 | | E(HARM)=0.000 E(CDIH)=15.679 E(NCS )=0.000 E(NOE )=29.305 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.060 E(kin)=85.997 temperature=6.003 | | Etotal =223.549 grad(E)=0.606 E(BOND)=83.621 E(ANGL)=66.768 | | E(DIHE)=78.757 E(IMPR)=19.238 E(VDW )=117.475 E(ELEC)=130.330 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=5.751 | | 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 479882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1245.517 E(kin)=7172.998 temperature=500.710 | | Etotal =-8418.515 grad(E)=35.969 E(BOND)=2391.575 E(ANGL)=1983.030 | | E(DIHE)=1532.202 E(IMPR)=224.987 E(VDW )=525.590 E(ELEC)=-15112.885 | | E(HARM)=0.000 E(CDIH)=14.750 E(NCS )=0.000 E(NOE )=22.235 | | 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)=-1127.455 E(kin)=7189.707 temperature=501.876 | | Etotal =-8317.162 grad(E)=36.055 E(BOND)=2351.667 E(ANGL)=2038.688 | | E(DIHE)=1543.044 E(IMPR)=224.815 E(VDW )=533.984 E(ELEC)=-15051.478 | | E(HARM)=0.000 E(CDIH)=16.155 E(NCS )=0.000 E(NOE )=25.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.872 E(kin)=57.868 temperature=4.039 | | Etotal =90.432 grad(E)=0.548 E(BOND)=64.319 E(ANGL)=41.645 | | E(DIHE)=14.607 E(IMPR)=6.043 E(VDW )=48.161 E(ELEC)=95.137 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=4.844 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-748.385 E(kin)=7178.761 temperature=501.112 | | Etotal =-7927.146 grad(E)=36.602 E(BOND)=2413.777 E(ANGL)=2033.545 | | E(DIHE)=1594.118 E(IMPR)=215.917 E(VDW )=511.813 E(ELEC)=-14740.727 | | E(HARM)=0.000 E(CDIH)=15.774 E(NCS )=0.000 E(NOE )=28.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=260.251 E(kin)=81.340 temperature=5.678 | | Etotal =282.211 grad(E)=0.655 E(BOND)=85.940 E(ANGL)=62.609 | | E(DIHE)=75.213 E(IMPR)=17.977 E(VDW )=107.829 E(ELEC)=198.848 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=5.739 | | 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 488177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1367.511 E(kin)=7091.067 temperature=494.991 | | Etotal =-8458.579 grad(E)=35.780 E(BOND)=2399.144 E(ANGL)=2040.845 | | E(DIHE)=1540.928 E(IMPR)=247.419 E(VDW )=476.678 E(ELEC)=-15211.654 | | E(HARM)=0.000 E(CDIH)=30.127 E(NCS )=0.000 E(NOE )=17.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1310.684 E(kin)=7174.674 temperature=500.827 | | Etotal =-8485.358 grad(E)=35.897 E(BOND)=2331.456 E(ANGL)=2052.048 | | E(DIHE)=1539.679 E(IMPR)=238.795 E(VDW )=458.651 E(ELEC)=-15150.379 | | E(HARM)=0.000 E(CDIH)=18.695 E(NCS )=0.000 E(NOE )=25.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.551 E(kin)=48.072 temperature=3.356 | | Etotal =65.882 grad(E)=0.353 E(BOND)=60.508 E(ANGL)=34.798 | | E(DIHE)=7.341 E(IMPR)=10.215 E(VDW )=26.408 E(ELEC)=68.967 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=6.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-842.102 E(kin)=7178.080 temperature=501.065 | | Etotal =-8020.182 grad(E)=36.484 E(BOND)=2400.057 E(ANGL)=2036.629 | | E(DIHE)=1585.044 E(IMPR)=219.730 E(VDW )=502.952 E(ELEC)=-14809.003 | | E(HARM)=0.000 E(CDIH)=16.261 E(NCS )=0.000 E(NOE )=28.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=317.410 E(kin)=76.817 temperature=5.362 | | Etotal =332.220 grad(E)=0.669 E(BOND)=87.785 E(ANGL)=59.295 | | E(DIHE)=71.657 E(IMPR)=18.958 E(VDW )=100.985 E(ELEC)=238.853 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=5.918 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 496078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1511.996 E(kin)=7151.150 temperature=499.185 | | Etotal =-8663.146 grad(E)=35.655 E(BOND)=2413.805 E(ANGL)=1994.778 | | E(DIHE)=1526.402 E(IMPR)=236.918 E(VDW )=527.733 E(ELEC)=-15417.664 | | E(HARM)=0.000 E(CDIH)=26.724 E(NCS )=0.000 E(NOE )=28.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1423.678 E(kin)=7182.264 temperature=501.357 | | Etotal =-8605.941 grad(E)=35.791 E(BOND)=2318.708 E(ANGL)=2044.934 | | E(DIHE)=1527.715 E(IMPR)=249.518 E(VDW )=470.716 E(ELEC)=-15264.994 | | E(HARM)=0.000 E(CDIH)=18.396 E(NCS )=0.000 E(NOE )=29.065 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.519 E(kin)=39.648 temperature=2.768 | | Etotal =68.719 grad(E)=0.209 E(BOND)=57.065 E(ANGL)=42.667 | | E(DIHE)=11.132 E(IMPR)=6.744 E(VDW )=38.204 E(ELEC)=94.674 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=5.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-925.184 E(kin)=7178.678 temperature=501.106 | | Etotal =-8103.862 grad(E)=36.385 E(BOND)=2388.436 E(ANGL)=2037.815 | | E(DIHE)=1576.855 E(IMPR)=223.985 E(VDW )=498.347 E(ELEC)=-14874.144 | | E(HARM)=0.000 E(CDIH)=16.566 E(NCS )=0.000 E(NOE )=28.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=358.113 E(kin)=72.696 temperature=5.074 | | Etotal =370.529 grad(E)=0.670 E(BOND)=88.774 E(ANGL)=57.290 | | E(DIHE)=69.436 E(IMPR)=20.572 E(VDW )=95.273 E(ELEC)=275.030 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=5.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1565.434 E(kin)=7228.002 temperature=504.549 | | Etotal =-8793.436 grad(E)=35.406 E(BOND)=2332.509 E(ANGL)=2003.143 | | E(DIHE)=1539.765 E(IMPR)=255.890 E(VDW )=574.466 E(ELEC)=-15539.511 | | E(HARM)=0.000 E(CDIH)=16.978 E(NCS )=0.000 E(NOE )=23.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1534.939 E(kin)=7170.866 temperature=500.561 | | Etotal =-8705.805 grad(E)=35.601 E(BOND)=2303.636 E(ANGL)=2037.020 | | E(DIHE)=1530.059 E(IMPR)=244.730 E(VDW )=590.945 E(ELEC)=-15450.688 | | E(HARM)=0.000 E(CDIH)=14.653 E(NCS )=0.000 E(NOE )=23.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.654 E(kin)=40.873 temperature=2.853 | | Etotal =43.232 grad(E)=0.192 E(BOND)=53.844 E(ANGL)=25.205 | | E(DIHE)=9.060 E(IMPR)=5.969 E(VDW )=22.545 E(ELEC)=52.972 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=4.297 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1001.403 E(kin)=7177.701 temperature=501.038 | | Etotal =-8179.105 grad(E)=36.287 E(BOND)=2377.836 E(ANGL)=2037.716 | | E(DIHE)=1571.005 E(IMPR)=226.578 E(VDW )=509.922 E(ELEC)=-14946.212 | | E(HARM)=0.000 E(CDIH)=16.327 E(NCS )=0.000 E(NOE )=27.724 | | E(COUP)=0.000 E(CARB)=0.000 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)=391.060 E(kin)=69.567 temperature=4.856 | | Etotal =399.993 grad(E)=0.681 E(BOND)=89.692 E(ANGL)=54.326 | | E(DIHE)=66.846 E(IMPR)=20.538 E(VDW )=94.571 E(ELEC)=320.771 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=5.865 | | 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 513794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1679.047 E(kin)=7174.953 temperature=500.846 | | Etotal =-8854.000 grad(E)=35.251 E(BOND)=2315.247 E(ANGL)=2046.667 | | E(DIHE)=1475.194 E(IMPR)=235.387 E(VDW )=438.361 E(ELEC)=-15410.729 | | E(HARM)=0.000 E(CDIH)=20.650 E(NCS )=0.000 E(NOE )=25.224 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1624.143 E(kin)=7175.034 temperature=500.852 | | Etotal =-8799.178 grad(E)=35.507 E(BOND)=2295.259 E(ANGL)=2038.851 | | E(DIHE)=1496.461 E(IMPR)=250.286 E(VDW )=556.308 E(ELEC)=-15478.144 | | E(HARM)=0.000 E(CDIH)=19.190 E(NCS )=0.000 E(NOE )=22.609 | | 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)=35.280 E(kin)=42.321 temperature=2.954 | | Etotal =51.883 grad(E)=0.218 E(BOND)=49.151 E(ANGL)=34.747 | | E(DIHE)=13.846 E(IMPR)=6.722 E(VDW )=64.780 E(ELEC)=51.443 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=5.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1070.597 E(kin)=7177.405 temperature=501.017 | | Etotal =-8248.002 grad(E)=36.200 E(BOND)=2368.661 E(ANGL)=2037.842 | | E(DIHE)=1562.723 E(IMPR)=229.213 E(VDW )=515.076 E(ELEC)=-15005.316 | | E(HARM)=0.000 E(CDIH)=16.645 E(NCS )=0.000 E(NOE )=27.155 | | 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 450 steps ----------------------- | E(kin)+E(total)=417.584 E(kin)=67.094 temperature=4.683 | | Etotal =424.842 grad(E)=0.692 E(BOND)=89.960 E(ANGL)=52.514 | | E(DIHE)=67.395 E(IMPR)=20.868 E(VDW )=92.891 E(ELEC)=345.978 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=6.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1658.800 E(kin)=7190.843 temperature=501.955 | | Etotal =-8849.642 grad(E)=35.354 E(BOND)=2290.213 E(ANGL)=2012.913 | | E(DIHE)=1496.429 E(IMPR)=253.817 E(VDW )=393.059 E(ELEC)=-15328.524 | | E(HARM)=0.000 E(CDIH)=15.186 E(NCS )=0.000 E(NOE )=17.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1668.165 E(kin)=7162.069 temperature=499.947 | | Etotal =-8830.234 grad(E)=35.475 E(BOND)=2279.510 E(ANGL)=2045.309 | | E(DIHE)=1482.543 E(IMPR)=247.224 E(VDW )=384.920 E(ELEC)=-15308.596 | | E(HARM)=0.000 E(CDIH)=17.494 E(NCS )=0.000 E(NOE )=21.361 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.813 E(kin)=38.655 temperature=2.698 | | Etotal =42.076 grad(E)=0.194 E(BOND)=48.759 E(ANGL)=31.428 | | E(DIHE)=12.258 E(IMPR)=5.430 E(VDW )=21.322 E(ELEC)=44.631 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=5.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1130.354 E(kin)=7175.871 temperature=500.910 | | Etotal =-8306.225 grad(E)=36.128 E(BOND)=2359.746 E(ANGL)=2038.589 | | E(DIHE)=1554.705 E(IMPR)=231.014 E(VDW )=502.060 E(ELEC)=-15035.644 | | E(HARM)=0.000 E(CDIH)=16.730 E(NCS )=0.000 E(NOE )=26.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=434.889 E(kin)=64.977 temperature=4.536 | | Etotal =439.464 grad(E)=0.694 E(BOND)=90.755 E(ANGL)=50.850 | | E(DIHE)=68.421 E(IMPR)=20.593 E(VDW )=96.622 E(ELEC)=340.893 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=6.201 | | 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 529214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1700.246 E(kin)=7174.542 temperature=500.818 | | Etotal =-8874.788 grad(E)=35.160 E(BOND)=2299.016 E(ANGL)=2017.036 | | E(DIHE)=1487.604 E(IMPR)=232.437 E(VDW )=484.878 E(ELEC)=-15439.932 | | E(HARM)=0.000 E(CDIH)=15.628 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1658.792 E(kin)=7167.247 temperature=500.308 | | Etotal =-8826.039 grad(E)=35.404 E(BOND)=2280.162 E(ANGL)=2027.198 | | E(DIHE)=1491.268 E(IMPR)=243.179 E(VDW )=478.003 E(ELEC)=-15388.654 | | E(HARM)=0.000 E(CDIH)=18.518 E(NCS )=0.000 E(NOE )=24.288 | | 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)=17.525 E(kin)=30.142 temperature=2.104 | | Etotal =35.749 grad(E)=0.162 E(BOND)=52.607 E(ANGL)=30.692 | | E(DIHE)=8.364 E(IMPR)=13.720 E(VDW )=33.774 E(ELEC)=53.163 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=3.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1178.393 E(kin)=7175.087 temperature=500.856 | | Etotal =-8353.481 grad(E)=36.062 E(BOND)=2352.511 E(ANGL)=2037.553 | | E(DIHE)=1548.938 E(IMPR)=232.120 E(VDW )=499.873 E(ELEC)=-15067.736 | | E(HARM)=0.000 E(CDIH)=16.892 E(NCS )=0.000 E(NOE )=26.368 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=441.635 E(kin)=62.665 temperature=4.374 | | Etotal =444.993 grad(E)=0.695 E(BOND)=90.900 E(ANGL)=49.467 | | E(DIHE)=67.785 E(IMPR)=20.369 E(VDW )=92.945 E(ELEC)=340.881 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=6.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1816.344 E(kin)=7131.340 temperature=497.802 | | Etotal =-8947.685 grad(E)=35.470 E(BOND)=2311.324 E(ANGL)=2039.920 | | E(DIHE)=1499.403 E(IMPR)=246.437 E(VDW )=491.311 E(ELEC)=-15585.055 | | E(HARM)=0.000 E(CDIH)=22.702 E(NCS )=0.000 E(NOE )=26.274 | | 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)=-1715.361 E(kin)=7176.457 temperature=500.951 | | Etotal =-8891.819 grad(E)=35.367 E(BOND)=2276.046 E(ANGL)=1993.775 | | E(DIHE)=1497.336 E(IMPR)=236.969 E(VDW )=486.143 E(ELEC)=-15427.602 | | E(HARM)=0.000 E(CDIH)=16.506 E(NCS )=0.000 E(NOE )=29.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.329 E(kin)=38.355 temperature=2.677 | | Etotal =70.194 grad(E)=0.228 E(BOND)=56.917 E(ANGL)=32.875 | | E(DIHE)=12.563 E(IMPR)=6.555 E(VDW )=23.167 E(ELEC)=64.303 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=2.496 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1223.141 E(kin)=7175.201 temperature=500.864 | | Etotal =-8398.342 grad(E)=36.004 E(BOND)=2346.139 E(ANGL)=2033.905 | | E(DIHE)=1544.638 E(IMPR)=232.524 E(VDW )=498.729 E(ELEC)=-15097.725 | | E(HARM)=0.000 E(CDIH)=16.860 E(NCS )=0.000 E(NOE )=26.588 | | 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 600 steps ----------------------- | E(kin)+E(total)=448.367 E(kin)=61.011 temperature=4.259 | | Etotal =451.736 grad(E)=0.696 E(BOND)=91.054 E(ANGL)=49.795 | | E(DIHE)=66.547 E(IMPR)=19.639 E(VDW )=89.319 E(ELEC)=341.692 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=5.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1830.740 E(kin)=7143.004 temperature=498.616 | | Etotal =-8973.744 grad(E)=35.287 E(BOND)=2261.477 E(ANGL)=2077.397 | | E(DIHE)=1476.811 E(IMPR)=270.354 E(VDW )=357.507 E(ELEC)=-15454.857 | | E(HARM)=0.000 E(CDIH)=22.304 E(NCS )=0.000 E(NOE )=15.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1833.998 E(kin)=7164.692 temperature=500.130 | | Etotal =-8998.690 grad(E)=35.256 E(BOND)=2261.969 E(ANGL)=2010.839 | | E(DIHE)=1474.283 E(IMPR)=249.526 E(VDW )=449.163 E(ELEC)=-15486.004 | | E(HARM)=0.000 E(CDIH)=18.236 E(NCS )=0.000 E(NOE )=23.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.402 E(kin)=35.496 temperature=2.478 | | Etotal =35.823 grad(E)=0.193 E(BOND)=51.639 E(ANGL)=31.040 | | E(DIHE)=14.208 E(IMPR)=9.499 E(VDW )=51.676 E(ELEC)=69.574 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=3.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1270.130 E(kin)=7174.393 temperature=500.807 | | Etotal =-8444.523 grad(E)=35.947 E(BOND)=2339.664 E(ANGL)=2032.131 | | E(DIHE)=1539.226 E(IMPR)=233.832 E(VDW )=494.916 E(ELEC)=-15127.592 | | E(HARM)=0.000 E(CDIH)=16.966 E(NCS )=0.000 E(NOE )=26.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=460.527 E(kin)=59.505 temperature=4.154 | | Etotal =462.665 grad(E)=0.700 E(BOND)=91.440 E(ANGL)=48.997 | | E(DIHE)=66.744 E(IMPR)=19.583 E(VDW )=88.001 E(ELEC)=344.746 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=5.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1891.515 E(kin)=7148.341 temperature=498.989 | | Etotal =-9039.856 grad(E)=35.817 E(BOND)=2294.016 E(ANGL)=2025.828 | | E(DIHE)=1504.780 E(IMPR)=252.241 E(VDW )=290.216 E(ELEC)=-15435.967 | | E(HARM)=0.000 E(CDIH)=14.597 E(NCS )=0.000 E(NOE )=14.434 | | 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)=-1892.561 E(kin)=7172.369 temperature=500.666 | | Etotal =-9064.930 grad(E)=35.183 E(BOND)=2256.391 E(ANGL)=1961.412 | | E(DIHE)=1496.254 E(IMPR)=253.676 E(VDW )=358.026 E(ELEC)=-15429.154 | | E(HARM)=0.000 E(CDIH)=17.067 E(NCS )=0.000 E(NOE )=21.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.863 E(kin)=44.583 temperature=3.112 | | Etotal =60.189 grad(E)=0.305 E(BOND)=57.032 E(ANGL)=46.725 | | E(DIHE)=11.268 E(IMPR)=8.157 E(VDW )=22.802 E(ELEC)=45.196 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=6.143 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1314.589 E(kin)=7174.248 temperature=500.797 | | Etotal =-8488.838 grad(E)=35.892 E(BOND)=2333.716 E(ANGL)=2027.079 | | E(DIHE)=1536.156 E(IMPR)=235.249 E(VDW )=485.138 E(ELEC)=-15149.132 | | E(HARM)=0.000 E(CDIH)=16.973 E(NCS )=0.000 E(NOE )=25.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=472.020 E(kin)=58.567 temperature=4.088 | | Etotal =473.874 grad(E)=0.707 E(BOND)=91.958 E(ANGL)=52.124 | | E(DIHE)=65.331 E(IMPR)=19.671 E(VDW )=92.038 E(ELEC)=341.377 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=5.949 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2028.898 E(kin)=7173.387 temperature=500.737 | | Etotal =-9202.285 grad(E)=34.984 E(BOND)=2209.690 E(ANGL)=1971.603 | | E(DIHE)=1488.388 E(IMPR)=233.273 E(VDW )=350.748 E(ELEC)=-15495.778 | | E(HARM)=0.000 E(CDIH)=12.239 E(NCS )=0.000 E(NOE )=27.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2001.879 E(kin)=7178.820 temperature=501.116 | | Etotal =-9180.699 grad(E)=35.046 E(BOND)=2244.279 E(ANGL)=1973.357 | | E(DIHE)=1479.483 E(IMPR)=250.154 E(VDW )=376.219 E(ELEC)=-15541.692 | | E(HARM)=0.000 E(CDIH)=15.579 E(NCS )=0.000 E(NOE )=21.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.330 E(kin)=38.583 temperature=2.693 | | Etotal =40.275 grad(E)=0.326 E(BOND)=37.273 E(ANGL)=33.429 | | E(DIHE)=10.977 E(IMPR)=8.712 E(VDW )=38.998 E(ELEC)=60.713 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=6.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1360.408 E(kin)=7174.553 temperature=500.818 | | Etotal =-8534.962 grad(E)=35.836 E(BOND)=2327.754 E(ANGL)=2023.498 | | E(DIHE)=1532.378 E(IMPR)=236.243 E(VDW )=477.877 E(ELEC)=-15175.303 | | E(HARM)=0.000 E(CDIH)=16.880 E(NCS )=0.000 E(NOE )=25.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=487.262 E(kin)=57.463 temperature=4.011 | | Etotal =489.366 grad(E)=0.720 E(BOND)=92.102 E(ANGL)=52.819 | | E(DIHE)=64.742 E(IMPR)=19.495 E(VDW )=93.519 E(ELEC)=344.388 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=6.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1941.398 E(kin)=7111.957 temperature=496.449 | | Etotal =-9053.355 grad(E)=35.022 E(BOND)=2230.474 E(ANGL)=1982.510 | | E(DIHE)=1489.717 E(IMPR)=246.729 E(VDW )=372.715 E(ELEC)=-15416.626 | | E(HARM)=0.000 E(CDIH)=17.812 E(NCS )=0.000 E(NOE )=23.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1948.243 E(kin)=7150.212 temperature=499.119 | | Etotal =-9098.455 grad(E)=35.103 E(BOND)=2246.153 E(ANGL)=1988.204 | | E(DIHE)=1504.182 E(IMPR)=243.385 E(VDW )=407.121 E(ELEC)=-15523.986 | | E(HARM)=0.000 E(CDIH)=12.903 E(NCS )=0.000 E(NOE )=23.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.753 E(kin)=39.680 temperature=2.770 | | Etotal =44.191 grad(E)=0.122 E(BOND)=46.162 E(ANGL)=38.024 | | E(DIHE)=12.500 E(IMPR)=7.320 E(VDW )=33.065 E(ELEC)=38.267 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=3.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1397.148 E(kin)=7173.032 temperature=500.712 | | Etotal =-8570.180 grad(E)=35.790 E(BOND)=2322.654 E(ANGL)=2021.292 | | E(DIHE)=1530.616 E(IMPR)=236.689 E(VDW )=473.455 E(ELEC)=-15197.096 | | E(HARM)=0.000 E(CDIH)=16.632 E(NCS )=0.000 E(NOE )=25.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=492.886 E(kin)=56.822 temperature=3.966 | | Etotal =493.192 grad(E)=0.720 E(BOND)=92.065 E(ANGL)=52.715 | | E(DIHE)=63.134 E(IMPR)=19.043 E(VDW )=92.525 E(ELEC)=344.102 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=5.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1964.669 E(kin)=7126.864 temperature=497.489 | | Etotal =-9091.532 grad(E)=35.178 E(BOND)=2206.763 E(ANGL)=2023.891 | | E(DIHE)=1499.961 E(IMPR)=235.784 E(VDW )=360.551 E(ELEC)=-15467.197 | | E(HARM)=0.000 E(CDIH)=24.858 E(NCS )=0.000 E(NOE )=23.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1933.757 E(kin)=7166.513 temperature=500.257 | | Etotal =-9100.270 grad(E)=35.157 E(BOND)=2247.469 E(ANGL)=1987.261 | | E(DIHE)=1507.100 E(IMPR)=242.400 E(VDW )=394.022 E(ELEC)=-15512.002 | | E(HARM)=0.000 E(CDIH)=14.550 E(NCS )=0.000 E(NOE )=18.929 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.772 E(kin)=42.113 temperature=2.940 | | Etotal =43.720 grad(E)=0.179 E(BOND)=53.810 E(ANGL)=37.669 | | E(DIHE)=9.649 E(IMPR)=6.892 E(VDW )=41.206 E(ELEC)=70.380 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=5.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1428.713 E(kin)=7172.648 temperature=500.685 | | Etotal =-8601.362 grad(E)=35.753 E(BOND)=2318.231 E(ANGL)=2019.290 | | E(DIHE)=1529.233 E(IMPR)=237.025 E(VDW )=468.782 E(ELEC)=-15215.619 | | E(HARM)=0.000 E(CDIH)=16.509 E(NCS )=0.000 E(NOE )=25.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=494.581 E(kin)=56.085 temperature=3.915 | | Etotal =494.570 grad(E)=0.715 E(BOND)=91.982 E(ANGL)=52.564 | | E(DIHE)=61.543 E(IMPR)=18.598 E(VDW )=92.231 E(ELEC)=342.377 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=6.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2028.845 E(kin)=7065.742 temperature=493.223 | | Etotal =-9094.587 grad(E)=35.410 E(BOND)=2213.243 E(ANGL)=2054.781 | | E(DIHE)=1472.334 E(IMPR)=233.689 E(VDW )=290.448 E(ELEC)=-15407.129 | | E(HARM)=0.000 E(CDIH)=17.581 E(NCS )=0.000 E(NOE )=30.466 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1976.833 E(kin)=7169.972 temperature=500.499 | | Etotal =-9146.805 grad(E)=35.143 E(BOND)=2238.631 E(ANGL)=1969.543 | | E(DIHE)=1488.084 E(IMPR)=238.943 E(VDW )=366.942 E(ELEC)=-15485.204 | | E(HARM)=0.000 E(CDIH)=15.309 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)=35.316 E(kin)=50.456 temperature=3.522 | | Etotal =57.926 grad(E)=0.197 E(BOND)=36.993 E(ANGL)=44.724 | | E(DIHE)=10.124 E(IMPR)=4.687 E(VDW )=46.575 E(ELEC)=59.016 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=3.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1459.164 E(kin)=7172.500 temperature=500.675 | | Etotal =-8631.664 grad(E)=35.719 E(BOND)=2313.809 E(ANGL)=2016.526 | | E(DIHE)=1526.946 E(IMPR)=237.132 E(VDW )=463.125 E(ELEC)=-15230.596 | | E(HARM)=0.000 E(CDIH)=16.443 E(NCS )=0.000 E(NOE )=24.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=496.844 E(kin)=55.790 temperature=3.894 | | Etotal =496.797 grad(E)=0.711 E(BOND)=91.647 E(ANGL)=53.389 | | E(DIHE)=60.594 E(IMPR)=18.113 E(VDW )=93.266 E(ELEC)=338.699 | | E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=6.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1896.462 E(kin)=7206.905 temperature=503.077 | | Etotal =-9103.367 grad(E)=35.073 E(BOND)=2184.210 E(ANGL)=1938.892 | | E(DIHE)=1497.750 E(IMPR)=253.850 E(VDW )=272.032 E(ELEC)=-15279.276 | | E(HARM)=0.000 E(CDIH)=15.933 E(NCS )=0.000 E(NOE )=13.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1979.109 E(kin)=7148.425 temperature=498.994 | | Etotal =-9127.535 grad(E)=35.191 E(BOND)=2238.472 E(ANGL)=1959.782 | | E(DIHE)=1481.582 E(IMPR)=239.470 E(VDW )=288.312 E(ELEC)=-15371.330 | | E(HARM)=0.000 E(CDIH)=13.565 E(NCS )=0.000 E(NOE )=22.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.450 E(kin)=37.258 temperature=2.601 | | Etotal =61.565 grad(E)=0.248 E(BOND)=40.938 E(ANGL)=35.573 | | E(DIHE)=8.694 E(IMPR)=10.376 E(VDW )=41.978 E(ELEC)=71.048 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=4.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1486.530 E(kin)=7171.233 temperature=500.587 | | Etotal =-8657.763 grad(E)=35.691 E(BOND)=2309.844 E(ANGL)=2013.540 | | E(DIHE)=1524.559 E(IMPR)=237.255 E(VDW )=453.924 E(ELEC)=-15238.003 | | E(HARM)=0.000 E(CDIH)=16.291 E(NCS )=0.000 E(NOE )=24.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=497.439 E(kin)=55.233 temperature=3.856 | | Etotal =496.263 grad(E)=0.704 E(BOND)=91.259 E(ANGL)=54.107 | | E(DIHE)=59.875 E(IMPR)=17.798 E(VDW )=99.284 E(ELEC)=331.560 | | E(HARM)=0.000 E(CDIH)=4.726 E(NCS )=0.000 E(NOE )=6.035 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2001.682 E(kin)=7152.147 temperature=499.254 | | Etotal =-9153.829 grad(E)=35.215 E(BOND)=2228.049 E(ANGL)=2015.782 | | E(DIHE)=1475.299 E(IMPR)=241.367 E(VDW )=208.379 E(ELEC)=-15349.047 | | E(HARM)=0.000 E(CDIH)=8.361 E(NCS )=0.000 E(NOE )=17.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1959.771 E(kin)=7175.160 temperature=500.861 | | Etotal =-9134.931 grad(E)=35.271 E(BOND)=2251.477 E(ANGL)=1971.303 | | E(DIHE)=1483.167 E(IMPR)=247.751 E(VDW )=200.731 E(ELEC)=-15323.948 | | E(HARM)=0.000 E(CDIH)=11.163 E(NCS )=0.000 E(NOE )=23.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.029 E(kin)=47.821 temperature=3.338 | | Etotal =76.462 grad(E)=0.221 E(BOND)=38.181 E(ANGL)=28.976 | | E(DIHE)=6.096 E(IMPR)=10.783 E(VDW )=19.860 E(ELEC)=32.557 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=6.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1510.192 E(kin)=7171.429 temperature=500.600 | | Etotal =-8681.621 grad(E)=35.670 E(BOND)=2306.925 E(ANGL)=2011.428 | | E(DIHE)=1522.489 E(IMPR)=237.780 E(VDW )=441.264 E(ELEC)=-15242.301 | | E(HARM)=0.000 E(CDIH)=16.035 E(NCS )=0.000 E(NOE )=24.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=495.912 E(kin)=54.893 temperature=3.832 | | Etotal =495.046 grad(E)=0.694 E(BOND)=90.258 E(ANGL)=53.925 | | E(DIHE)=59.067 E(IMPR)=17.663 E(VDW )=111.486 E(ELEC)=323.789 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=6.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2047.357 E(kin)=7133.236 temperature=497.934 | | Etotal =-9180.592 grad(E)=34.832 E(BOND)=2193.030 E(ANGL)=1990.595 | | E(DIHE)=1501.285 E(IMPR)=247.276 E(VDW )=412.306 E(ELEC)=-15557.088 | | E(HARM)=0.000 E(CDIH)=12.836 E(NCS )=0.000 E(NOE )=19.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2055.072 E(kin)=7167.260 temperature=500.309 | | Etotal =-9222.333 grad(E)=35.140 E(BOND)=2242.957 E(ANGL)=1987.542 | | E(DIHE)=1487.535 E(IMPR)=253.413 E(VDW )=329.834 E(ELEC)=-15556.582 | | E(HARM)=0.000 E(CDIH)=15.142 E(NCS )=0.000 E(NOE )=17.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.744 E(kin)=37.107 temperature=2.590 | | Etotal =35.878 grad(E)=0.190 E(BOND)=42.179 E(ANGL)=35.373 | | E(DIHE)=10.963 E(IMPR)=3.972 E(VDW )=40.966 E(ELEC)=54.518 | | E(HARM)=0.000 E(CDIH)=3.322 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 1050 steps ----------------------------- | E(kin)+E(total)=-1536.139 E(kin)=7171.231 temperature=500.586 | | Etotal =-8707.369 grad(E)=35.645 E(BOND)=2303.879 E(ANGL)=2010.291 | | E(DIHE)=1520.825 E(IMPR)=238.524 E(VDW )=435.958 E(ELEC)=-15257.266 | | E(HARM)=0.000 E(CDIH)=15.992 E(NCS )=0.000 E(NOE )=24.428 | | 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 1050 steps ----------------------- | E(kin)+E(total)=497.702 E(kin)=54.186 temperature=3.782 | | Etotal =496.711 grad(E)=0.688 E(BOND)=89.604 E(ANGL)=53.431 | | E(DIHE)=58.172 E(IMPR)=17.577 E(VDW )=111.716 E(ELEC)=323.215 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=6.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2030.488 E(kin)=7154.376 temperature=499.410 | | Etotal =-9184.864 grad(E)=34.819 E(BOND)=2205.574 E(ANGL)=1897.326 | | E(DIHE)=1480.753 E(IMPR)=238.322 E(VDW )=373.932 E(ELEC)=-15406.561 | | E(HARM)=0.000 E(CDIH)=7.195 E(NCS )=0.000 E(NOE )=18.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2068.652 E(kin)=7161.067 temperature=499.877 | | Etotal =-9229.719 grad(E)=35.115 E(BOND)=2253.472 E(ANGL)=1936.438 | | E(DIHE)=1473.979 E(IMPR)=238.349 E(VDW )=410.252 E(ELEC)=-15579.474 | | E(HARM)=0.000 E(CDIH)=14.590 E(NCS )=0.000 E(NOE )=22.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.738 E(kin)=38.113 temperature=2.660 | | Etotal =47.607 grad(E)=0.225 E(BOND)=43.047 E(ANGL)=44.437 | | E(DIHE)=6.999 E(IMPR)=5.325 E(VDW )=13.184 E(ELEC)=61.981 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=4.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1560.344 E(kin)=7170.769 temperature=500.554 | | Etotal =-8731.112 grad(E)=35.621 E(BOND)=2301.588 E(ANGL)=2006.934 | | E(DIHE)=1518.695 E(IMPR)=238.516 E(VDW )=434.790 E(ELEC)=-15271.912 | | E(HARM)=0.000 E(CDIH)=15.928 E(NCS )=0.000 E(NOE )=24.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=498.790 E(kin)=53.602 temperature=3.742 | | Etotal =497.442 grad(E)=0.683 E(BOND)=88.648 E(ANGL)=55.241 | | E(DIHE)=57.685 E(IMPR)=17.211 E(VDW )=109.314 E(ELEC)=323.108 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=6.073 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1960.444 E(kin)=7257.051 temperature=506.577 | | Etotal =-9217.495 grad(E)=34.613 E(BOND)=2189.030 E(ANGL)=1918.240 | | E(DIHE)=1473.587 E(IMPR)=237.433 E(VDW )=200.779 E(ELEC)=-15273.819 | | E(HARM)=0.000 E(CDIH)=12.182 E(NCS )=0.000 E(NOE )=25.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1957.588 E(kin)=7156.761 temperature=499.576 | | Etotal =-9114.349 grad(E)=35.216 E(BOND)=2258.225 E(ANGL)=1955.596 | | E(DIHE)=1476.460 E(IMPR)=237.036 E(VDW )=291.600 E(ELEC)=-15361.580 | | E(HARM)=0.000 E(CDIH)=12.635 E(NCS )=0.000 E(NOE )=15.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.096 E(kin)=36.698 temperature=2.562 | | Etotal =40.054 grad(E)=0.322 E(BOND)=49.486 E(ANGL)=23.879 | | E(DIHE)=8.659 E(IMPR)=4.856 E(VDW )=42.008 E(ELEC)=51.124 | | E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=4.640 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1577.615 E(kin)=7170.160 temperature=500.512 | | Etotal =-8747.775 grad(E)=35.603 E(BOND)=2299.703 E(ANGL)=2004.702 | | E(DIHE)=1516.859 E(IMPR)=238.452 E(VDW )=428.564 E(ELEC)=-15275.811 | | E(HARM)=0.000 E(CDIH)=15.785 E(NCS )=0.000 E(NOE )=23.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=494.537 E(kin)=53.056 temperature=3.704 | | Etotal =492.816 grad(E)=0.676 E(BOND)=87.758 E(ANGL)=55.256 | | E(DIHE)=57.099 E(IMPR)=16.865 E(VDW )=111.173 E(ELEC)=316.714 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=6.272 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2024.554 E(kin)=7112.516 temperature=496.488 | | Etotal =-9137.070 grad(E)=35.547 E(BOND)=2308.659 E(ANGL)=1957.186 | | E(DIHE)=1470.315 E(IMPR)=236.919 E(VDW )=250.200 E(ELEC)=-15398.886 | | E(HARM)=0.000 E(CDIH)=23.381 E(NCS )=0.000 E(NOE )=15.156 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1990.523 E(kin)=7169.693 temperature=500.479 | | Etotal =-9160.216 grad(E)=35.204 E(BOND)=2258.803 E(ANGL)=1967.973 | | E(DIHE)=1468.550 E(IMPR)=243.257 E(VDW )=255.427 E(ELEC)=-15390.287 | | E(HARM)=0.000 E(CDIH)=12.659 E(NCS )=0.000 E(NOE )=23.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.153 E(kin)=32.551 temperature=2.272 | | Etotal =38.458 grad(E)=0.277 E(BOND)=37.500 E(ANGL)=30.195 | | E(DIHE)=4.164 E(IMPR)=10.583 E(VDW )=41.806 E(ELEC)=79.561 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=6.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1594.820 E(kin)=7170.140 temperature=500.510 | | Etotal =-8764.960 grad(E)=35.587 E(BOND)=2297.999 E(ANGL)=2003.171 | | E(DIHE)=1514.846 E(IMPR)=238.652 E(VDW )=421.350 E(ELEC)=-15280.581 | | E(HARM)=0.000 E(CDIH)=15.655 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=491.120 E(kin)=52.362 temperature=3.655 | | Etotal =489.492 grad(E)=0.669 E(BOND)=86.637 E(ANGL)=54.935 | | E(DIHE)=56.731 E(IMPR)=16.679 E(VDW )=114.518 E(ELEC)=311.312 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=6.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2052.581 E(kin)=7159.334 temperature=499.756 | | Etotal =-9211.915 grad(E)=35.357 E(BOND)=2280.840 E(ANGL)=1999.364 | | E(DIHE)=1467.494 E(IMPR)=229.059 E(VDW )=283.916 E(ELEC)=-15502.171 | | E(HARM)=0.000 E(CDIH)=9.446 E(NCS )=0.000 E(NOE )=20.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1993.806 E(kin)=7167.135 temperature=500.300 | | Etotal =-9160.941 grad(E)=35.219 E(BOND)=2249.677 E(ANGL)=1983.323 | | E(DIHE)=1472.568 E(IMPR)=241.788 E(VDW )=256.525 E(ELEC)=-15404.990 | | E(HARM)=0.000 E(CDIH)=13.782 E(NCS )=0.000 E(NOE )=26.386 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.006 E(kin)=42.687 temperature=2.980 | | Etotal =52.575 grad(E)=0.326 E(BOND)=44.998 E(ANGL)=35.459 | | E(DIHE)=8.930 E(IMPR)=7.389 E(VDW )=22.611 E(ELEC)=59.448 | | E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=8.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1610.779 E(kin)=7170.020 temperature=500.502 | | Etotal =-8780.799 grad(E)=35.572 E(BOND)=2296.066 E(ANGL)=2002.377 | | E(DIHE)=1513.155 E(IMPR)=238.777 E(VDW )=414.757 E(ELEC)=-15285.557 | | E(HARM)=0.000 E(CDIH)=15.580 E(NCS )=0.000 E(NOE )=24.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=487.535 E(kin)=52.013 temperature=3.631 | | Etotal =485.952 grad(E)=0.663 E(BOND)=85.886 E(ANGL)=54.430 | | E(DIHE)=56.227 E(IMPR)=16.420 E(VDW )=116.848 E(ELEC)=306.226 | | E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=6.399 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1950.192 E(kin)=7098.720 temperature=495.525 | | Etotal =-9048.912 grad(E)=35.837 E(BOND)=2322.672 E(ANGL)=2035.055 | | E(DIHE)=1484.972 E(IMPR)=245.812 E(VDW )=278.933 E(ELEC)=-15451.655 | | E(HARM)=0.000 E(CDIH)=12.871 E(NCS )=0.000 E(NOE )=22.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2002.783 E(kin)=7149.356 temperature=499.059 | | Etotal =-9152.139 grad(E)=35.220 E(BOND)=2256.713 E(ANGL)=1966.151 | | E(DIHE)=1486.157 E(IMPR)=245.783 E(VDW )=286.962 E(ELEC)=-15432.282 | | E(HARM)=0.000 E(CDIH)=15.720 E(NCS )=0.000 E(NOE )=22.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.946 E(kin)=42.626 temperature=2.975 | | Etotal =52.882 grad(E)=0.379 E(BOND)=39.963 E(ANGL)=35.637 | | E(DIHE)=12.488 E(IMPR)=4.467 E(VDW )=19.332 E(ELEC)=40.114 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=5.948 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-1625.856 E(kin)=7169.225 temperature=500.446 | | Etotal =-8795.081 grad(E)=35.558 E(BOND)=2294.552 E(ANGL)=2000.984 | | E(DIHE)=1512.117 E(IMPR)=239.047 E(VDW )=409.842 E(ELEC)=-15291.200 | | E(HARM)=0.000 E(CDIH)=15.585 E(NCS )=0.000 E(NOE )=23.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=484.013 E(kin)=51.836 temperature=3.618 | | Etotal =481.948 grad(E)=0.658 E(BOND)=84.920 E(ANGL)=54.277 | | E(DIHE)=55.433 E(IMPR)=16.181 E(VDW )=117.246 E(ELEC)=301.705 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=6.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2179.430 E(kin)=7133.586 temperature=497.959 | | Etotal =-9313.017 grad(E)=35.412 E(BOND)=2282.003 E(ANGL)=1972.936 | | E(DIHE)=1462.586 E(IMPR)=238.919 E(VDW )=239.436 E(ELEC)=-15539.804 | | E(HARM)=0.000 E(CDIH)=12.047 E(NCS )=0.000 E(NOE )=18.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2079.194 E(kin)=7192.364 temperature=502.062 | | Etotal =-9271.558 grad(E)=35.131 E(BOND)=2235.563 E(ANGL)=1941.415 | | E(DIHE)=1477.400 E(IMPR)=229.244 E(VDW )=218.007 E(ELEC)=-15407.926 | | E(HARM)=0.000 E(CDIH)=13.697 E(NCS )=0.000 E(NOE )=21.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.193 E(kin)=38.164 temperature=2.664 | | Etotal =87.058 grad(E)=0.366 E(BOND)=39.228 E(ANGL)=35.443 | | E(DIHE)=10.097 E(IMPR)=6.901 E(VDW )=25.095 E(ELEC)=62.401 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=2.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1642.647 E(kin)=7170.082 temperature=500.506 | | Etotal =-8812.729 grad(E)=35.542 E(BOND)=2292.367 E(ANGL)=1998.778 | | E(DIHE)=1510.831 E(IMPR)=238.684 E(VDW )=402.737 E(ELEC)=-15295.524 | | E(HARM)=0.000 E(CDIH)=15.516 E(NCS )=0.000 E(NOE )=23.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=482.891 E(kin)=51.580 temperature=3.601 | | Etotal =481.715 grad(E)=0.654 E(BOND)=84.412 E(ANGL)=54.863 | | E(DIHE)=54.825 E(IMPR)=16.041 E(VDW )=120.720 E(ELEC)=297.127 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=6.318 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2000.771 E(kin)=7076.330 temperature=493.962 | | Etotal =-9077.101 grad(E)=35.390 E(BOND)=2326.397 E(ANGL)=2011.895 | | E(DIHE)=1471.244 E(IMPR)=236.540 E(VDW )=332.396 E(ELEC)=-15499.844 | | E(HARM)=0.000 E(CDIH)=20.638 E(NCS )=0.000 E(NOE )=23.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2142.160 E(kin)=7138.443 temperature=498.298 | | Etotal =-9280.604 grad(E)=34.982 E(BOND)=2225.975 E(ANGL)=1968.165 | | E(DIHE)=1465.361 E(IMPR)=234.998 E(VDW )=261.982 E(ELEC)=-15474.306 | | E(HARM)=0.000 E(CDIH)=15.495 E(NCS )=0.000 E(NOE )=21.726 | | 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 50 steps ----------------------- | E(kin)+E(total)=54.032 E(kin)=57.660 temperature=4.025 | | Etotal =94.106 grad(E)=0.489 E(BOND)=49.590 E(ANGL)=42.506 | | E(DIHE)=7.443 E(IMPR)=5.828 E(VDW )=41.601 E(ELEC)=47.288 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=4.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1660.486 E(kin)=7168.952 temperature=500.427 | | Etotal =-8829.439 grad(E)=35.522 E(BOND)=2289.996 E(ANGL)=1997.684 | | E(DIHE)=1509.207 E(IMPR)=238.552 E(VDW )=397.710 E(ELEC)=-15301.909 | | E(HARM)=0.000 E(CDIH)=15.515 E(NCS )=0.000 E(NOE )=23.806 | | 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 1400 steps ----------------------- | E(kin)+E(total)=483.273 E(kin)=52.141 temperature=3.640 | | Etotal =481.266 grad(E)=0.657 E(BOND)=84.324 E(ANGL)=54.766 | | E(DIHE)=54.513 E(IMPR)=15.805 E(VDW )=121.643 E(ELEC)=293.789 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=6.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2039.660 E(kin)=7139.448 temperature=498.368 | | Etotal =-9179.109 grad(E)=35.266 E(BOND)=2311.532 E(ANGL)=2000.736 | | E(DIHE)=1461.493 E(IMPR)=234.244 E(VDW )=241.711 E(ELEC)=-15465.920 | | E(HARM)=0.000 E(CDIH)=13.158 E(NCS )=0.000 E(NOE )=23.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2029.161 E(kin)=7169.017 temperature=500.432 | | Etotal =-9198.179 grad(E)=35.252 E(BOND)=2253.686 E(ANGL)=1963.379 | | E(DIHE)=1460.633 E(IMPR)=226.120 E(VDW )=305.258 E(ELEC)=-15441.302 | | E(HARM)=0.000 E(CDIH)=15.987 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.340 E(kin)=47.679 temperature=3.328 | | Etotal =49.457 grad(E)=0.291 E(BOND)=53.823 E(ANGL)=38.587 | | E(DIHE)=8.925 E(IMPR)=4.468 E(VDW )=26.330 E(ELEC)=42.352 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=2.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1673.199 E(kin)=7168.954 temperature=500.428 | | Etotal =-8842.154 grad(E)=35.513 E(BOND)=2288.744 E(ANGL)=1996.501 | | E(DIHE)=1507.532 E(IMPR)=238.123 E(VDW )=394.522 E(ELEC)=-15306.715 | | E(HARM)=0.000 E(CDIH)=15.531 E(NCS )=0.000 E(NOE )=23.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=479.636 E(kin)=51.994 temperature=3.629 | | Etotal =477.746 grad(E)=0.650 E(BOND)=83.720 E(ANGL)=54.648 | | E(DIHE)=54.318 E(IMPR)=15.717 E(VDW )=120.811 E(ELEC)=289.904 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=6.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2074.495 E(kin)=7216.219 temperature=503.727 | | Etotal =-9290.713 grad(E)=34.681 E(BOND)=2242.564 E(ANGL)=1913.451 | | E(DIHE)=1469.337 E(IMPR)=232.275 E(VDW )=291.785 E(ELEC)=-15466.845 | | E(HARM)=0.000 E(CDIH)=8.677 E(NCS )=0.000 E(NOE )=18.043 | | 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)=-2044.931 E(kin)=7167.845 temperature=500.350 | | Etotal =-9212.775 grad(E)=35.205 E(BOND)=2255.458 E(ANGL)=1949.018 | | E(DIHE)=1467.819 E(IMPR)=238.914 E(VDW )=325.339 E(ELEC)=-15482.549 | | E(HARM)=0.000 E(CDIH)=13.189 E(NCS )=0.000 E(NOE )=20.037 | | 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)=10.747 E(kin)=31.469 temperature=2.197 | | Etotal =33.675 grad(E)=0.234 E(BOND)=47.076 E(ANGL)=37.299 | | E(DIHE)=11.695 E(IMPR)=7.093 E(VDW )=40.833 E(ELEC)=50.603 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=4.665 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1685.590 E(kin)=7168.917 temperature=500.425 | | Etotal =-8854.508 grad(E)=35.503 E(BOND)=2287.635 E(ANGL)=1994.919 | | E(DIHE)=1506.208 E(IMPR)=238.150 E(VDW )=392.216 E(ELEC)=-15312.576 | | E(HARM)=0.000 E(CDIH)=15.453 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=476.276 E(kin)=51.442 temperature=3.591 | | Etotal =474.444 grad(E)=0.643 E(BOND)=82.976 E(ANGL)=54.826 | | E(DIHE)=53.921 E(IMPR)=15.508 E(VDW )=119.660 E(ELEC)=286.923 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=6.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2150.085 E(kin)=7197.183 temperature=502.398 | | Etotal =-9347.268 grad(E)=34.619 E(BOND)=2239.304 E(ANGL)=1906.961 | | E(DIHE)=1466.549 E(IMPR)=252.631 E(VDW )=184.623 E(ELEC)=-15428.290 | | E(HARM)=0.000 E(CDIH)=13.298 E(NCS )=0.000 E(NOE )=17.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2091.651 E(kin)=7172.522 temperature=500.677 | | Etotal =-9264.174 grad(E)=35.070 E(BOND)=2234.874 E(ANGL)=1955.944 | | E(DIHE)=1466.257 E(IMPR)=233.530 E(VDW )=227.800 E(ELEC)=-15411.717 | | E(HARM)=0.000 E(CDIH)=12.848 E(NCS )=0.000 E(NOE )=16.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.960 E(kin)=29.180 temperature=2.037 | | Etotal =42.707 grad(E)=0.204 E(BOND)=34.375 E(ANGL)=22.743 | | E(DIHE)=10.430 E(IMPR)=8.368 E(VDW )=24.945 E(ELEC)=46.183 | | E(HARM)=0.000 E(CDIH)=4.095 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 1550 steps ----------------------------- | E(kin)+E(total)=-1698.689 E(kin)=7169.034 temperature=500.433 | | Etotal =-8867.723 grad(E)=35.489 E(BOND)=2285.933 E(ANGL)=1993.661 | | E(DIHE)=1504.919 E(IMPR)=238.001 E(VDW )=386.912 E(ELEC)=-15315.775 | | E(HARM)=0.000 E(CDIH)=15.369 E(NCS )=0.000 E(NOE )=23.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=474.015 E(kin)=50.880 temperature=3.552 | | Etotal =472.371 grad(E)=0.638 E(BOND)=82.389 E(ANGL)=54.525 | | E(DIHE)=53.545 E(IMPR)=15.351 E(VDW )=121.328 E(ELEC)=282.922 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=6.347 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2019.593 E(kin)=7154.558 temperature=499.423 | | Etotal =-9174.151 grad(E)=34.877 E(BOND)=2269.672 E(ANGL)=1917.185 | | E(DIHE)=1448.797 E(IMPR)=233.568 E(VDW )=245.972 E(ELEC)=-15334.380 | | E(HARM)=0.000 E(CDIH)=13.017 E(NCS )=0.000 E(NOE )=32.017 | | 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)=-2061.647 E(kin)=7145.211 temperature=498.770 | | Etotal =-9206.858 grad(E)=35.059 E(BOND)=2241.240 E(ANGL)=1960.589 | | E(DIHE)=1475.262 E(IMPR)=235.102 E(VDW )=246.206 E(ELEC)=-15399.437 | | E(HARM)=0.000 E(CDIH)=12.309 E(NCS )=0.000 E(NOE )=21.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.909 E(kin)=42.764 temperature=2.985 | | Etotal =56.540 grad(E)=0.284 E(BOND)=48.734 E(ANGL)=29.654 | | E(DIHE)=11.499 E(IMPR)=6.836 E(VDW )=46.273 E(ELEC)=35.103 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=4.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1710.032 E(kin)=7168.289 temperature=500.381 | | Etotal =-8878.321 grad(E)=35.475 E(BOND)=2284.536 E(ANGL)=1992.628 | | E(DIHE)=1503.993 E(IMPR)=237.910 E(VDW )=382.515 E(ELEC)=-15318.389 | | E(HARM)=0.000 E(CDIH)=15.273 E(NCS )=0.000 E(NOE )=23.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=470.881 E(kin)=50.816 temperature=3.547 | | Etotal =468.767 grad(E)=0.634 E(BOND)=81.918 E(ANGL)=54.228 | | E(DIHE)=52.993 E(IMPR)=15.166 E(VDW )=122.175 E(ELEC)=278.915 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=6.311 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2031.708 E(kin)=7125.158 temperature=497.370 | | Etotal =-9156.866 grad(E)=35.086 E(BOND)=2175.840 E(ANGL)=1973.264 | | E(DIHE)=1464.142 E(IMPR)=225.662 E(VDW )=296.465 E(ELEC)=-15326.717 | | E(HARM)=0.000 E(CDIH)=11.433 E(NCS )=0.000 E(NOE )=23.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2019.843 E(kin)=7164.287 temperature=500.102 | | Etotal =-9184.130 grad(E)=35.202 E(BOND)=2244.879 E(ANGL)=1951.018 | | E(DIHE)=1450.757 E(IMPR)=225.879 E(VDW )=284.847 E(ELEC)=-15379.698 | | E(HARM)=0.000 E(CDIH)=13.773 E(NCS )=0.000 E(NOE )=24.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.744 E(kin)=63.431 temperature=4.428 | | Etotal =73.917 grad(E)=0.226 E(BOND)=47.917 E(ANGL)=40.177 | | E(DIHE)=6.069 E(IMPR)=7.527 E(VDW )=37.194 E(ELEC)=36.872 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=4.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1719.420 E(kin)=7168.168 temperature=500.373 | | Etotal =-8887.588 grad(E)=35.467 E(BOND)=2283.334 E(ANGL)=1991.367 | | E(DIHE)=1502.379 E(IMPR)=237.546 E(VDW )=379.555 E(ELEC)=-15320.247 | | E(HARM)=0.000 E(CDIH)=15.228 E(NCS )=0.000 E(NOE )=23.250 | | 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 1650 steps ----------------------- | E(kin)+E(total)=466.803 E(kin)=51.248 temperature=3.577 | | Etotal =464.755 grad(E)=0.628 E(BOND)=81.382 E(ANGL)=54.327 | | E(DIHE)=52.986 E(IMPR)=15.133 E(VDW )=121.642 E(ELEC)=274.933 | | E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=6.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1956.376 E(kin)=7145.606 temperature=498.798 | | Etotal =-9101.982 grad(E)=35.360 E(BOND)=2195.342 E(ANGL)=1967.182 | | E(DIHE)=1448.495 E(IMPR)=218.415 E(VDW )=253.169 E(ELEC)=-15208.978 | | E(HARM)=0.000 E(CDIH)=10.374 E(NCS )=0.000 E(NOE )=14.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1929.161 E(kin)=7156.012 temperature=499.524 | | Etotal =-9085.174 grad(E)=35.206 E(BOND)=2247.567 E(ANGL)=1921.823 | | E(DIHE)=1452.517 E(IMPR)=228.735 E(VDW )=272.021 E(ELEC)=-15239.123 | | E(HARM)=0.000 E(CDIH)=12.541 E(NCS )=0.000 E(NOE )=18.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.967 E(kin)=41.398 temperature=2.890 | | Etotal =47.170 grad(E)=0.209 E(BOND)=48.003 E(ANGL)=34.239 | | E(DIHE)=5.990 E(IMPR)=6.381 E(VDW )=24.356 E(ELEC)=55.285 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=4.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1725.589 E(kin)=7167.810 temperature=500.348 | | Etotal =-8893.399 grad(E)=35.460 E(BOND)=2282.282 E(ANGL)=1989.322 | | E(DIHE)=1500.913 E(IMPR)=237.286 E(VDW )=376.393 E(ELEC)=-15317.861 | | E(HARM)=0.000 E(CDIH)=15.149 E(NCS )=0.000 E(NOE )=23.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=461.304 E(kin)=51.027 temperature=3.562 | | Etotal =459.156 grad(E)=0.621 E(BOND)=80.824 E(ANGL)=55.110 | | E(DIHE)=52.886 E(IMPR)=15.023 E(VDW )=121.281 E(ELEC)=271.372 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=6.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1912.613 E(kin)=7163.088 temperature=500.018 | | Etotal =-9075.701 grad(E)=35.390 E(BOND)=2173.955 E(ANGL)=2030.588 | | E(DIHE)=1437.540 E(IMPR)=221.568 E(VDW )=213.673 E(ELEC)=-15179.761 | | E(HARM)=0.000 E(CDIH)=9.737 E(NCS )=0.000 E(NOE )=16.998 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1944.320 E(kin)=7158.103 temperature=499.670 | | Etotal =-9102.423 grad(E)=35.112 E(BOND)=2241.856 E(ANGL)=1946.747 | | E(DIHE)=1431.738 E(IMPR)=222.774 E(VDW )=204.982 E(ELEC)=-15178.431 | | E(HARM)=0.000 E(CDIH)=10.514 E(NCS )=0.000 E(NOE )=17.399 | | 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)=24.889 E(kin)=59.941 temperature=4.184 | | Etotal =64.312 grad(E)=0.478 E(BOND)=49.652 E(ANGL)=43.874 | | E(DIHE)=12.213 E(IMPR)=4.587 E(VDW )=24.262 E(ELEC)=37.014 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=3.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1731.838 E(kin)=7167.533 temperature=500.328 | | Etotal =-8899.371 grad(E)=35.450 E(BOND)=2281.127 E(ANGL)=1988.105 | | E(DIHE)=1498.936 E(IMPR)=236.872 E(VDW )=371.495 E(ELEC)=-15313.877 | | E(HARM)=0.000 E(CDIH)=15.016 E(NCS )=0.000 E(NOE )=22.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=456.144 E(kin)=51.329 temperature=3.583 | | Etotal =454.017 grad(E)=0.620 E(BOND)=80.384 E(ANGL)=55.278 | | E(DIHE)=53.424 E(IMPR)=15.023 E(VDW )=122.968 E(ELEC)=268.546 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=6.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1854.677 E(kin)=7105.241 temperature=495.980 | | Etotal =-8959.918 grad(E)=35.467 E(BOND)=2217.808 E(ANGL)=2040.888 | | E(DIHE)=1454.677 E(IMPR)=238.286 E(VDW )=165.749 E(ELEC)=-15108.849 | | E(HARM)=0.000 E(CDIH)=11.845 E(NCS )=0.000 E(NOE )=19.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1872.840 E(kin)=7154.605 temperature=499.426 | | Etotal =-9027.445 grad(E)=35.208 E(BOND)=2243.011 E(ANGL)=1980.078 | | E(DIHE)=1440.544 E(IMPR)=229.332 E(VDW )=224.358 E(ELEC)=-15179.284 | | E(HARM)=0.000 E(CDIH)=15.421 E(NCS )=0.000 E(NOE )=19.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.112 E(kin)=63.600 temperature=4.440 | | Etotal =69.094 grad(E)=0.550 E(BOND)=46.904 E(ANGL)=47.503 | | E(DIHE)=8.654 E(IMPR)=8.601 E(VDW )=26.782 E(ELEC)=35.876 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=3.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1735.755 E(kin)=7167.174 temperature=500.303 | | Etotal =-8902.929 grad(E)=35.443 E(BOND)=2280.068 E(ANGL)=1987.882 | | E(DIHE)=1497.314 E(IMPR)=236.662 E(VDW )=367.408 E(ELEC)=-15310.138 | | E(HARM)=0.000 E(CDIH)=15.028 E(NCS )=0.000 E(NOE )=22.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=450.388 E(kin)=51.753 temperature=3.613 | | Etotal =448.310 grad(E)=0.619 E(BOND)=79.890 E(ANGL)=55.093 | | E(DIHE)=53.563 E(IMPR)=14.933 E(VDW )=123.716 E(ELEC)=265.780 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=6.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1836.262 E(kin)=7238.661 temperature=505.293 | | Etotal =-9074.923 grad(E)=34.804 E(BOND)=2113.879 E(ANGL)=1958.879 | | E(DIHE)=1466.161 E(IMPR)=227.810 E(VDW )=191.494 E(ELEC)=-15054.487 | | E(HARM)=0.000 E(CDIH)=14.116 E(NCS )=0.000 E(NOE )=7.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1840.056 E(kin)=7162.270 temperature=499.961 | | Etotal =-9002.325 grad(E)=35.352 E(BOND)=2249.692 E(ANGL)=2005.233 | | E(DIHE)=1460.874 E(IMPR)=237.501 E(VDW )=170.187 E(ELEC)=-15153.385 | | E(HARM)=0.000 E(CDIH)=10.830 E(NCS )=0.000 E(NOE )=16.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.769 E(kin)=64.552 temperature=4.506 | | Etotal =70.492 grad(E)=0.618 E(BOND)=60.156 E(ANGL)=43.945 | | E(DIHE)=7.892 E(IMPR)=2.955 E(VDW )=21.365 E(ELEC)=48.473 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=6.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1738.574 E(kin)=7167.041 temperature=500.294 | | Etotal =-8905.615 grad(E)=35.440 E(BOND)=2279.247 E(ANGL)=1988.351 | | E(DIHE)=1496.330 E(IMPR)=236.685 E(VDW )=362.078 E(ELEC)=-15305.902 | | E(HARM)=0.000 E(CDIH)=14.914 E(NCS )=0.000 E(NOE )=22.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=444.594 E(kin)=52.146 temperature=3.640 | | Etotal =442.655 grad(E)=0.620 E(BOND)=79.574 E(ANGL)=54.893 | | E(DIHE)=53.180 E(IMPR)=14.739 E(VDW )=126.203 E(ELEC)=263.514 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=6.332 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1911.653 E(kin)=7182.555 temperature=501.377 | | Etotal =-9094.207 grad(E)=35.069 E(BOND)=2223.657 E(ANGL)=1897.258 | | E(DIHE)=1461.397 E(IMPR)=212.410 E(VDW )=379.081 E(ELEC)=-15306.553 | | E(HARM)=0.000 E(CDIH)=14.440 E(NCS )=0.000 E(NOE )=24.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1838.110 E(kin)=7171.586 temperature=500.611 | | Etotal =-9009.696 grad(E)=35.364 E(BOND)=2247.262 E(ANGL)=1976.731 | | E(DIHE)=1449.552 E(IMPR)=228.322 E(VDW )=238.919 E(ELEC)=-15181.908 | | E(HARM)=0.000 E(CDIH)=12.005 E(NCS )=0.000 E(NOE )=19.421 | | 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)=23.283 E(kin)=45.399 temperature=3.169 | | Etotal =57.014 grad(E)=0.384 E(BOND)=56.137 E(ANGL)=47.284 | | E(DIHE)=11.462 E(IMPR)=7.836 E(VDW )=62.101 E(ELEC)=86.236 | | E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=5.010 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-1741.193 E(kin)=7167.161 temperature=500.302 | | Etotal =-8908.354 grad(E)=35.438 E(BOND)=2278.406 E(ANGL)=1988.045 | | E(DIHE)=1495.099 E(IMPR)=236.465 E(VDW )=358.837 E(ELEC)=-15302.639 | | E(HARM)=0.000 E(CDIH)=14.838 E(NCS )=0.000 E(NOE )=22.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=439.010 E(kin)=51.985 temperature=3.629 | | Etotal =437.208 grad(E)=0.615 E(BOND)=79.212 E(ANGL)=54.738 | | E(DIHE)=53.039 E(IMPR)=14.660 E(VDW )=126.484 E(ELEC)=261.155 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=6.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1908.677 E(kin)=7285.822 temperature=508.585 | | Etotal =-9194.498 grad(E)=34.805 E(BOND)=2189.429 E(ANGL)=1913.280 | | E(DIHE)=1456.383 E(IMPR)=228.267 E(VDW )=252.792 E(ELEC)=-15266.646 | | E(HARM)=0.000 E(CDIH)=7.930 E(NCS )=0.000 E(NOE )=24.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1884.330 E(kin)=7164.904 temperature=500.145 | | Etotal =-9049.234 grad(E)=35.275 E(BOND)=2244.944 E(ANGL)=1970.942 | | E(DIHE)=1466.546 E(IMPR)=234.031 E(VDW )=314.038 E(ELEC)=-15316.166 | | E(HARM)=0.000 E(CDIH)=15.709 E(NCS )=0.000 E(NOE )=20.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.720 E(kin)=43.452 temperature=3.033 | | Etotal =45.515 grad(E)=0.313 E(BOND)=53.114 E(ANGL)=41.959 | | E(DIHE)=6.772 E(IMPR)=8.246 E(VDW )=35.189 E(ELEC)=43.283 | | E(HARM)=0.000 E(CDIH)=4.943 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 1950 steps ----------------------------- | E(kin)+E(total)=-1744.863 E(kin)=7167.103 temperature=500.298 | | Etotal =-8911.966 grad(E)=35.434 E(BOND)=2277.548 E(ANGL)=1987.607 | | E(DIHE)=1494.366 E(IMPR)=236.403 E(VDW )=357.688 E(ELEC)=-15302.986 | | E(HARM)=0.000 E(CDIH)=14.860 E(NCS )=0.000 E(NOE )=22.548 | | 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 1950 steps ----------------------- | E(kin)+E(total)=433.939 E(kin)=51.785 temperature=3.615 | | Etotal =432.201 grad(E)=0.609 E(BOND)=78.829 E(ANGL)=54.515 | | E(DIHE)=52.560 E(IMPR)=14.536 E(VDW )=125.179 E(ELEC)=257.887 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=6.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1985.123 E(kin)=7101.705 temperature=495.733 | | Etotal =-9086.828 grad(E)=35.659 E(BOND)=2252.588 E(ANGL)=1968.233 | | E(DIHE)=1473.820 E(IMPR)=216.243 E(VDW )=212.183 E(ELEC)=-15253.617 | | E(HARM)=0.000 E(CDIH)=16.740 E(NCS )=0.000 E(NOE )=26.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1915.186 E(kin)=7169.302 temperature=500.452 | | Etotal =-9084.488 grad(E)=35.251 E(BOND)=2241.743 E(ANGL)=1962.506 | | E(DIHE)=1464.732 E(IMPR)=230.007 E(VDW )=187.935 E(ELEC)=-15210.767 | | E(HARM)=0.000 E(CDIH)=14.629 E(NCS )=0.000 E(NOE )=24.727 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.314 E(kin)=57.039 temperature=3.982 | | Etotal =72.551 grad(E)=0.386 E(BOND)=53.856 E(ANGL)=37.571 | | E(DIHE)=9.200 E(IMPR)=7.139 E(VDW )=26.615 E(ELEC)=64.737 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=5.705 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1749.121 E(kin)=7167.158 temperature=500.302 | | Etotal =-8916.280 grad(E)=35.430 E(BOND)=2276.653 E(ANGL)=1986.979 | | E(DIHE)=1493.626 E(IMPR)=236.243 E(VDW )=353.444 E(ELEC)=-15300.680 | | E(HARM)=0.000 E(CDIH)=14.854 E(NCS )=0.000 E(NOE )=22.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=429.360 E(kin)=51.924 temperature=3.625 | | Etotal =427.768 grad(E)=0.606 E(BOND)=78.501 E(ANGL)=54.298 | | E(DIHE)=52.125 E(IMPR)=14.432 E(VDW )=126.484 E(ELEC)=255.255 | | E(HARM)=0.000 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=6.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4806 SELRPN: 0 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 velocity [A/ps] : -0.01181 -0.01584 0.00080 ang. mom. [amu A/ps] : 97608.59041 -52683.20937 468.07599 kin. ener. [Kcal/mol] : 0.11232 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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 12526 exclusions, 4287 interactions(1-4) and 8239 GB exclusions NBONDS: found 571452 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)=-699.668 E(kin)=7303.768 temperature=509.838 | | Etotal =-8003.436 grad(E)=35.161 E(BOND)=2209.852 E(ANGL)=2025.317 | | E(DIHE)=2456.367 E(IMPR)=302.740 E(VDW )=212.183 E(ELEC)=-15253.617 | | E(HARM)=0.000 E(CDIH)=16.740 E(NCS )=0.000 E(NOE )=26.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-856.566 E(kin)=7176.973 temperature=500.987 | | Etotal =-8033.539 grad(E)=35.774 E(BOND)=2300.387 E(ANGL)=2023.541 | | E(DIHE)=2348.537 E(IMPR)=266.831 E(VDW )=137.751 E(ELEC)=-15145.681 | | E(HARM)=0.000 E(CDIH)=12.476 E(NCS )=0.000 E(NOE )=22.619 | | 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)=-759.750 E(kin)=7181.300 temperature=501.289 | | Etotal =-7941.050 grad(E)=36.071 E(BOND)=2304.193 E(ANGL)=2050.879 | | E(DIHE)=2369.440 E(IMPR)=280.778 E(VDW )=170.403 E(ELEC)=-15150.952 | | E(HARM)=0.000 E(CDIH)=14.322 E(NCS )=0.000 E(NOE )=19.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.780 E(kin)=53.865 temperature=3.760 | | Etotal =73.484 grad(E)=0.499 E(BOND)=40.486 E(ANGL)=42.195 | | E(DIHE)=29.130 E(IMPR)=11.186 E(VDW )=41.361 E(ELEC)=49.502 | | E(HARM)=0.000 E(CDIH)=5.349 E(NCS )=0.000 E(NOE )=6.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1052.842 E(kin)=7217.399 temperature=503.809 | | Etotal =-8270.240 grad(E)=35.456 E(BOND)=2206.557 E(ANGL)=2010.793 | | E(DIHE)=2313.803 E(IMPR)=250.061 E(VDW )=313.956 E(ELEC)=-15397.551 | | E(HARM)=0.000 E(CDIH)=16.559 E(NCS )=0.000 E(NOE )=15.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-951.835 E(kin)=7188.002 temperature=501.757 | | Etotal =-8139.838 grad(E)=35.792 E(BOND)=2268.978 E(ANGL)=2041.471 | | E(DIHE)=2330.440 E(IMPR)=278.523 E(VDW )=238.978 E(ELEC)=-15331.147 | | E(HARM)=0.000 E(CDIH)=15.623 E(NCS )=0.000 E(NOE )=17.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.389 E(kin)=37.888 temperature=2.645 | | Etotal =63.660 grad(E)=0.296 E(BOND)=30.772 E(ANGL)=40.047 | | E(DIHE)=7.752 E(IMPR)=12.603 E(VDW )=39.439 E(ELEC)=73.755 | | E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=2.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-855.793 E(kin)=7184.651 temperature=501.523 | | Etotal =-8040.444 grad(E)=35.931 E(BOND)=2286.586 E(ANGL)=2046.175 | | E(DIHE)=2349.940 E(IMPR)=279.651 E(VDW )=204.690 E(ELEC)=-15241.049 | | E(HARM)=0.000 E(CDIH)=14.972 E(NCS )=0.000 E(NOE )=18.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.659 E(kin)=46.687 temperature=3.259 | | Etotal =120.853 grad(E)=0.433 E(BOND)=40.038 E(ANGL)=41.403 | | E(DIHE)=28.889 E(IMPR)=11.969 E(VDW )=52.997 E(ELEC)=109.830 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=5.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-949.597 E(kin)=7135.760 temperature=498.110 | | Etotal =-8085.357 grad(E)=35.891 E(BOND)=2287.831 E(ANGL)=2007.007 | | E(DIHE)=2319.906 E(IMPR)=250.212 E(VDW )=330.662 E(ELEC)=-15318.595 | | E(HARM)=0.000 E(CDIH)=15.468 E(NCS )=0.000 E(NOE )=22.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1030.370 E(kin)=7149.051 temperature=499.038 | | Etotal =-8179.420 grad(E)=35.668 E(BOND)=2261.109 E(ANGL)=2007.417 | | E(DIHE)=2321.633 E(IMPR)=260.902 E(VDW )=309.347 E(ELEC)=-15371.141 | | E(HARM)=0.000 E(CDIH)=14.091 E(NCS )=0.000 E(NOE )=17.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.309 E(kin)=54.506 temperature=3.805 | | Etotal =70.028 grad(E)=0.502 E(BOND)=35.007 E(ANGL)=46.410 | | E(DIHE)=8.292 E(IMPR)=8.337 E(VDW )=19.813 E(ELEC)=44.739 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=5.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-913.985 E(kin)=7172.784 temperature=500.695 | | Etotal =-8086.769 grad(E)=35.844 E(BOND)=2278.093 E(ANGL)=2033.255 | | E(DIHE)=2340.504 E(IMPR)=273.401 E(VDW )=239.576 E(ELEC)=-15284.413 | | E(HARM)=0.000 E(CDIH)=14.679 E(NCS )=0.000 E(NOE )=18.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.176 E(kin)=52.202 temperature=3.644 | | Etotal =125.155 grad(E)=0.474 E(BOND)=40.267 E(ANGL)=46.846 | | E(DIHE)=27.520 E(IMPR)=14.028 E(VDW )=66.613 E(ELEC)=111.668 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=5.194 | | 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 574476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-988.689 E(kin)=7091.893 temperature=495.048 | | Etotal =-8080.582 grad(E)=36.467 E(BOND)=2300.467 E(ANGL)=2023.942 | | E(DIHE)=2335.044 E(IMPR)=249.525 E(VDW )=310.240 E(ELEC)=-15334.075 | | E(HARM)=0.000 E(CDIH)=12.679 E(NCS )=0.000 E(NOE )=21.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-994.365 E(kin)=7168.642 temperature=500.406 | | Etotal =-8163.008 grad(E)=35.692 E(BOND)=2274.890 E(ANGL)=2004.086 | | E(DIHE)=2310.941 E(IMPR)=253.642 E(VDW )=299.736 E(ELEC)=-15340.490 | | E(HARM)=0.000 E(CDIH)=13.266 E(NCS )=0.000 E(NOE )=20.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.985 E(kin)=59.635 temperature=4.163 | | Etotal =74.751 grad(E)=0.491 E(BOND)=33.685 E(ANGL)=40.123 | | E(DIHE)=8.589 E(IMPR)=4.599 E(VDW )=30.235 E(ELEC)=32.241 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=3.797 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-934.080 E(kin)=7171.749 temperature=500.623 | | Etotal =-8105.829 grad(E)=35.806 E(BOND)=2277.292 E(ANGL)=2025.963 | | E(DIHE)=2333.113 E(IMPR)=268.461 E(VDW )=254.616 E(ELEC)=-15298.432 | | E(HARM)=0.000 E(CDIH)=14.326 E(NCS )=0.000 E(NOE )=18.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.243 E(kin)=54.186 temperature=3.782 | | Etotal =119.308 grad(E)=0.483 E(BOND)=38.751 E(ANGL)=46.989 | | E(DIHE)=27.392 E(IMPR)=15.036 E(VDW )=65.078 E(ELEC)=101.004 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=5.029 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 velocity [A/ps] : -0.02228 0.06487 -0.04369 ang. mom. [amu A/ps] : 30714.86380 142782.87521-202345.78414 kin. ener. [Kcal/mol] : 1.89895 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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)=-1256.175 E(kin)=6710.844 temperature=468.449 | | Etotal =-7967.020 grad(E)=35.977 E(BOND)=2256.393 E(ANGL)=2081.768 | | E(DIHE)=2335.044 E(IMPR)=349.334 E(VDW )=310.240 E(ELEC)=-15334.075 | | E(HARM)=0.000 E(CDIH)=12.679 E(NCS )=0.000 E(NOE )=21.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1597.722 E(kin)=6847.595 temperature=477.995 | | Etotal =-8445.317 grad(E)=35.267 E(BOND)=2149.845 E(ANGL)=1927.498 | | E(DIHE)=2292.940 E(IMPR)=305.888 E(VDW )=235.326 E(ELEC)=-15385.355 | | E(HARM)=0.000 E(CDIH)=10.695 E(NCS )=0.000 E(NOE )=17.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1462.247 E(kin)=6849.104 temperature=478.100 | | Etotal =-8311.351 grad(E)=35.338 E(BOND)=2206.514 E(ANGL)=1966.228 | | E(DIHE)=2300.087 E(IMPR)=320.496 E(VDW )=262.318 E(ELEC)=-15397.410 | | E(HARM)=0.000 E(CDIH)=10.972 E(NCS )=0.000 E(NOE )=19.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.927 E(kin)=56.766 temperature=3.963 | | Etotal =131.192 grad(E)=0.244 E(BOND)=36.641 E(ANGL)=43.953 | | E(DIHE)=12.090 E(IMPR)=12.770 E(VDW )=39.695 E(ELEC)=37.248 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=4.900 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1787.180 E(kin)=6755.099 temperature=471.538 | | Etotal =-8542.280 grad(E)=35.262 E(BOND)=2214.775 E(ANGL)=1940.821 | | E(DIHE)=2276.172 E(IMPR)=339.463 E(VDW )=254.675 E(ELEC)=-15590.199 | | E(HARM)=0.000 E(CDIH)=8.257 E(NCS )=0.000 E(NOE )=13.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1708.957 E(kin)=6826.660 temperature=476.534 | | Etotal =-8535.617 grad(E)=35.021 E(BOND)=2178.752 E(ANGL)=1907.798 | | E(DIHE)=2287.759 E(IMPR)=321.944 E(VDW )=261.813 E(ELEC)=-15522.078 | | E(HARM)=0.000 E(CDIH)=12.169 E(NCS )=0.000 E(NOE )=16.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.351 E(kin)=50.146 temperature=3.500 | | Etotal =59.926 grad(E)=0.225 E(BOND)=34.472 E(ANGL)=33.699 | | E(DIHE)=10.591 E(IMPR)=10.650 E(VDW )=30.877 E(ELEC)=61.029 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=3.295 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1585.602 E(kin)=6837.882 temperature=477.317 | | Etotal =-8423.484 grad(E)=35.180 E(BOND)=2192.633 E(ANGL)=1937.013 | | E(DIHE)=2293.923 E(IMPR)=321.220 E(VDW )=262.065 E(ELEC)=-15459.744 | | E(HARM)=0.000 E(CDIH)=11.570 E(NCS )=0.000 E(NOE )=17.835 | | 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 100 steps ----------------------- | E(kin)+E(total)=159.924 E(kin)=54.722 temperature=3.820 | | Etotal =151.575 grad(E)=0.283 E(BOND)=38.186 E(ANGL)=48.860 | | E(DIHE)=12.929 E(IMPR)=11.780 E(VDW )=35.561 E(ELEC)=80.259 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=4.475 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1787.648 E(kin)=6706.876 temperature=468.172 | | Etotal =-8494.524 grad(E)=35.168 E(BOND)=2171.390 E(ANGL)=2010.021 | | E(DIHE)=2289.788 E(IMPR)=306.684 E(VDW )=264.723 E(ELEC)=-15573.107 | | E(HARM)=0.000 E(CDIH)=16.218 E(NCS )=0.000 E(NOE )=19.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1804.816 E(kin)=6802.680 temperature=474.860 | | Etotal =-8607.496 grad(E)=34.865 E(BOND)=2159.966 E(ANGL)=1919.121 | | E(DIHE)=2296.533 E(IMPR)=321.477 E(VDW )=224.772 E(ELEC)=-15562.776 | | E(HARM)=0.000 E(CDIH)=13.475 E(NCS )=0.000 E(NOE )=19.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.517 E(kin)=41.376 temperature=2.888 | | Etotal =42.829 grad(E)=0.184 E(BOND)=27.239 E(ANGL)=30.996 | | E(DIHE)=6.768 E(IMPR)=13.365 E(VDW )=20.149 E(ELEC)=30.208 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=2.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1658.673 E(kin)=6826.148 temperature=476.498 | | Etotal =-8484.821 grad(E)=35.075 E(BOND)=2181.744 E(ANGL)=1931.049 | | E(DIHE)=2294.793 E(IMPR)=321.306 E(VDW )=249.634 E(ELEC)=-15494.088 | | E(HARM)=0.000 E(CDIH)=12.205 E(NCS )=0.000 E(NOE )=18.536 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.864 E(kin)=53.314 temperature=3.722 | | Etotal =153.143 grad(E)=0.294 E(BOND)=38.165 E(ANGL)=44.530 | | E(DIHE)=11.324 E(IMPR)=12.331 E(VDW )=35.881 E(ELEC)=83.412 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=4.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1787.444 E(kin)=6741.118 temperature=470.562 | | Etotal =-8528.563 grad(E)=34.910 E(BOND)=2162.272 E(ANGL)=1965.759 | | E(DIHE)=2304.512 E(IMPR)=313.144 E(VDW )=288.878 E(ELEC)=-15585.877 | | E(HARM)=0.000 E(CDIH)=12.696 E(NCS )=0.000 E(NOE )=10.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1752.794 E(kin)=6805.508 temperature=475.057 | | Etotal =-8558.302 grad(E)=34.911 E(BOND)=2169.228 E(ANGL)=1932.044 | | E(DIHE)=2300.880 E(IMPR)=311.663 E(VDW )=301.356 E(ELEC)=-15605.189 | | E(HARM)=0.000 E(CDIH)=15.599 E(NCS )=0.000 E(NOE )=16.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.183 E(kin)=36.201 temperature=2.527 | | Etotal =38.664 grad(E)=0.202 E(BOND)=26.558 E(ANGL)=25.156 | | E(DIHE)=9.241 E(IMPR)=6.178 E(VDW )=43.789 E(ELEC)=45.014 | | E(HARM)=0.000 E(CDIH)=3.549 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1682.203 E(kin)=6820.988 temperature=476.138 | | Etotal =-8503.192 grad(E)=35.034 E(BOND)=2178.615 E(ANGL)=1931.298 | | E(DIHE)=2296.315 E(IMPR)=318.895 E(VDW )=262.565 E(ELEC)=-15521.863 | | E(HARM)=0.000 E(CDIH)=13.054 E(NCS )=0.000 E(NOE )=17.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.451 E(kin)=50.391 temperature=3.518 | | Etotal =137.752 grad(E)=0.283 E(BOND)=36.030 E(ANGL)=40.566 | | E(DIHE)=11.156 E(IMPR)=11.875 E(VDW )=44.120 E(ELEC)=89.661 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=3.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 velocity [A/ps] : -0.01519 0.05922 -0.02564 ang. mom. [amu A/ps] : 123856.35517 -96742.09896 -41255.10871 kin. ener. [Kcal/mol] : 1.26196 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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)=-1897.609 E(kin)=6488.998 temperature=452.963 | | Etotal =-8386.607 grad(E)=34.543 E(BOND)=2122.717 E(ANGL)=2022.011 | | E(DIHE)=2304.512 E(IMPR)=438.401 E(VDW )=288.878 E(ELEC)=-15585.877 | | E(HARM)=0.000 E(CDIH)=12.696 E(NCS )=0.000 E(NOE )=10.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2299.334 E(kin)=6472.842 temperature=451.836 | | Etotal =-8772.176 grad(E)=33.957 E(BOND)=2169.215 E(ANGL)=1873.965 | | E(DIHE)=2272.441 E(IMPR)=347.044 E(VDW )=321.543 E(ELEC)=-15789.025 | | E(HARM)=0.000 E(CDIH)=16.409 E(NCS )=0.000 E(NOE )=16.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2143.698 E(kin)=6495.753 temperature=453.435 | | Etotal =-8639.450 grad(E)=34.073 E(BOND)=2117.306 E(ANGL)=1870.755 | | E(DIHE)=2307.111 E(IMPR)=380.282 E(VDW )=294.865 E(ELEC)=-15638.395 | | E(HARM)=0.000 E(CDIH)=12.630 E(NCS )=0.000 E(NOE )=15.996 | | 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)=109.510 E(kin)=36.168 temperature=2.525 | | Etotal =94.441 grad(E)=0.271 E(BOND)=40.807 E(ANGL)=32.150 | | E(DIHE)=15.209 E(IMPR)=19.522 E(VDW )=31.747 E(ELEC)=59.796 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=3.362 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2456.998 E(kin)=6410.370 temperature=447.475 | | Etotal =-8867.368 grad(E)=33.679 E(BOND)=2102.275 E(ANGL)=1880.794 | | E(DIHE)=2290.585 E(IMPR)=358.865 E(VDW )=252.811 E(ELEC)=-15774.548 | | E(HARM)=0.000 E(CDIH)=8.859 E(NCS )=0.000 E(NOE )=12.991 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2396.098 E(kin)=6463.703 temperature=451.198 | | Etotal =-8859.802 grad(E)=33.770 E(BOND)=2088.624 E(ANGL)=1844.539 | | E(DIHE)=2289.048 E(IMPR)=360.805 E(VDW )=267.247 E(ELEC)=-15738.781 | | E(HARM)=0.000 E(CDIH)=11.208 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.122 E(kin)=35.456 temperature=2.475 | | Etotal =47.376 grad(E)=0.142 E(BOND)=31.476 E(ANGL)=27.229 | | E(DIHE)=6.540 E(IMPR)=7.777 E(VDW )=21.402 E(ELEC)=27.171 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=4.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2269.898 E(kin)=6479.728 temperature=452.316 | | Etotal =-8749.626 grad(E)=33.921 E(BOND)=2102.965 E(ANGL)=1857.647 | | E(DIHE)=2298.079 E(IMPR)=370.543 E(VDW )=281.056 E(ELEC)=-15688.588 | | E(HARM)=0.000 E(CDIH)=11.919 E(NCS )=0.000 E(NOE )=16.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.314 E(kin)=39.235 temperature=2.739 | | Etotal =133.118 grad(E)=0.264 E(BOND)=39.162 E(ANGL)=32.547 | | E(DIHE)=14.785 E(IMPR)=17.766 E(VDW )=30.392 E(ELEC)=68.383 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=4.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2470.562 E(kin)=6490.924 temperature=453.098 | | Etotal =-8961.486 grad(E)=33.652 E(BOND)=2066.751 E(ANGL)=1873.643 | | E(DIHE)=2265.803 E(IMPR)=350.131 E(VDW )=333.415 E(ELEC)=-15871.852 | | E(HARM)=0.000 E(CDIH)=8.844 E(NCS )=0.000 E(NOE )=11.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2405.021 E(kin)=6451.329 temperature=450.334 | | Etotal =-8856.351 grad(E)=33.679 E(BOND)=2072.939 E(ANGL)=1849.403 | | E(DIHE)=2281.012 E(IMPR)=357.581 E(VDW )=277.816 E(ELEC)=-15724.793 | | E(HARM)=0.000 E(CDIH)=12.209 E(NCS )=0.000 E(NOE )=17.481 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.321 E(kin)=47.231 temperature=3.297 | | Etotal =62.229 grad(E)=0.204 E(BOND)=36.707 E(ANGL)=33.432 | | E(DIHE)=6.996 E(IMPR)=8.709 E(VDW )=32.612 E(ELEC)=61.116 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=4.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2314.939 E(kin)=6470.262 temperature=451.655 | | Etotal =-8785.201 grad(E)=33.841 E(BOND)=2092.956 E(ANGL)=1854.899 | | E(DIHE)=2292.390 E(IMPR)=366.222 E(VDW )=279.976 E(ELEC)=-15700.656 | | E(HARM)=0.000 E(CDIH)=12.016 E(NCS )=0.000 E(NOE )=16.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.843 E(kin)=44.148 temperature=3.082 | | Etotal =125.042 grad(E)=0.271 E(BOND)=40.889 E(ANGL)=33.074 | | E(DIHE)=15.059 E(IMPR)=16.524 E(VDW )=31.187 E(ELEC)=68.219 | | E(HARM)=0.000 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=4.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2464.781 E(kin)=6486.642 temperature=452.799 | | Etotal =-8951.423 grad(E)=33.761 E(BOND)=2107.458 E(ANGL)=1803.557 | | E(DIHE)=2314.241 E(IMPR)=331.504 E(VDW )=352.820 E(ELEC)=-15891.038 | | E(HARM)=0.000 E(CDIH)=14.095 E(NCS )=0.000 E(NOE )=15.941 | | 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)=-2490.595 E(kin)=6446.092 temperature=449.968 | | Etotal =-8936.687 grad(E)=33.552 E(BOND)=2061.687 E(ANGL)=1823.626 | | E(DIHE)=2306.660 E(IMPR)=336.067 E(VDW )=332.556 E(ELEC)=-15829.994 | | E(HARM)=0.000 E(CDIH)=12.127 E(NCS )=0.000 E(NOE )=20.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.890 E(kin)=47.757 temperature=3.334 | | Etotal =61.832 grad(E)=0.280 E(BOND)=32.880 E(ANGL)=36.107 | | E(DIHE)=16.419 E(IMPR)=11.012 E(VDW )=41.050 E(ELEC)=38.117 | | E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=4.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2358.853 E(kin)=6464.219 temperature=451.234 | | Etotal =-8823.072 grad(E)=33.768 E(BOND)=2085.139 E(ANGL)=1847.081 | | E(DIHE)=2295.958 E(IMPR)=358.684 E(VDW )=293.121 E(ELEC)=-15732.991 | | E(HARM)=0.000 E(CDIH)=12.044 E(NCS )=0.000 E(NOE )=17.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.411 E(kin)=46.277 temperature=3.230 | | Etotal =130.327 grad(E)=0.300 E(BOND)=41.322 E(ANGL)=36.465 | | E(DIHE)=16.603 E(IMPR)=20.140 E(VDW )=40.855 E(ELEC)=83.607 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=4.517 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 velocity [A/ps] : 0.09141 0.02950 -0.02670 ang. mom. [amu A/ps] : -50898.37196 11155.84157-143328.96873 kin. ener. [Kcal/mol] : 2.85429 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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)=-2725.648 E(kin)=6081.070 temperature=424.488 | | Etotal =-8806.718 grad(E)=33.409 E(BOND)=2067.947 E(ANGL)=1855.171 | | E(DIHE)=2314.241 E(IMPR)=464.105 E(VDW )=352.820 E(ELEC)=-15891.038 | | E(HARM)=0.000 E(CDIH)=14.095 E(NCS )=0.000 E(NOE )=15.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3038.117 E(kin)=6087.600 temperature=424.944 | | Etotal =-9125.717 grad(E)=32.814 E(BOND)=1998.950 E(ANGL)=1798.077 | | E(DIHE)=2297.266 E(IMPR)=366.406 E(VDW )=304.688 E(ELEC)=-15918.922 | | E(HARM)=0.000 E(CDIH)=8.391 E(NCS )=0.000 E(NOE )=19.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2913.717 E(kin)=6126.350 temperature=427.649 | | Etotal =-9040.066 grad(E)=33.030 E(BOND)=2051.029 E(ANGL)=1772.271 | | E(DIHE)=2304.885 E(IMPR)=379.760 E(VDW )=338.000 E(ELEC)=-15914.109 | | E(HARM)=0.000 E(CDIH)=9.513 E(NCS )=0.000 E(NOE )=18.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.188 E(kin)=41.995 temperature=2.931 | | Etotal =107.232 grad(E)=0.227 E(BOND)=35.065 E(ANGL)=24.149 | | E(DIHE)=7.543 E(IMPR)=26.089 E(VDW )=11.522 E(ELEC)=65.493 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=2.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3108.400 E(kin)=6107.869 temperature=426.359 | | Etotal =-9216.269 grad(E)=33.180 E(BOND)=2076.802 E(ANGL)=1721.297 | | E(DIHE)=2285.099 E(IMPR)=353.852 E(VDW )=195.242 E(ELEC)=-15884.592 | | E(HARM)=0.000 E(CDIH)=18.115 E(NCS )=0.000 E(NOE )=17.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3054.658 E(kin)=6098.979 temperature=425.738 | | Etotal =-9153.637 grad(E)=32.887 E(BOND)=2024.819 E(ANGL)=1759.179 | | E(DIHE)=2286.737 E(IMPR)=359.227 E(VDW )=243.904 E(ELEC)=-15861.894 | | E(HARM)=0.000 E(CDIH)=14.200 E(NCS )=0.000 E(NOE )=20.193 | | 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)=30.118 E(kin)=32.559 temperature=2.273 | | Etotal =47.691 grad(E)=0.149 E(BOND)=33.080 E(ANGL)=33.636 | | E(DIHE)=11.447 E(IMPR)=4.937 E(VDW )=26.426 E(ELEC)=25.947 | | E(HARM)=0.000 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=2.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2984.187 E(kin)=6112.664 temperature=426.693 | | Etotal =-9096.852 grad(E)=32.959 E(BOND)=2037.924 E(ANGL)=1765.725 | | E(DIHE)=2295.811 E(IMPR)=369.493 E(VDW )=290.952 E(ELEC)=-15888.002 | | E(HARM)=0.000 E(CDIH)=11.856 E(NCS )=0.000 E(NOE )=19.389 | | 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 100 steps ----------------------- | E(kin)+E(total)=109.266 E(kin)=39.989 temperature=2.791 | | Etotal =100.554 grad(E)=0.205 E(BOND)=36.520 E(ANGL)=30.002 | | E(DIHE)=13.278 E(IMPR)=21.398 E(VDW )=51.274 E(ELEC)=56.240 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=2.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3168.804 E(kin)=6183.619 temperature=431.646 | | Etotal =-9352.423 grad(E)=32.398 E(BOND)=1947.844 E(ANGL)=1770.756 | | E(DIHE)=2271.967 E(IMPR)=361.652 E(VDW )=244.704 E(ELEC)=-15975.139 | | E(HARM)=0.000 E(CDIH)=13.117 E(NCS )=0.000 E(NOE )=12.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3134.469 E(kin)=6096.146 temperature=425.540 | | Etotal =-9230.616 grad(E)=32.747 E(BOND)=2014.585 E(ANGL)=1753.758 | | E(DIHE)=2286.714 E(IMPR)=360.145 E(VDW )=243.386 E(ELEC)=-15921.286 | | E(HARM)=0.000 E(CDIH)=11.901 E(NCS )=0.000 E(NOE )=20.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.369 E(kin)=43.110 temperature=3.009 | | Etotal =50.071 grad(E)=0.253 E(BOND)=36.518 E(ANGL)=30.411 | | E(DIHE)=13.346 E(IMPR)=7.964 E(VDW )=17.257 E(ELEC)=35.328 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=3.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3034.281 E(kin)=6107.158 temperature=426.309 | | Etotal =-9141.440 grad(E)=32.888 E(BOND)=2030.144 E(ANGL)=1761.736 | | E(DIHE)=2292.779 E(IMPR)=366.377 E(VDW )=275.096 E(ELEC)=-15899.096 | | E(HARM)=0.000 E(CDIH)=11.871 E(NCS )=0.000 E(NOE )=19.653 | | 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 150 steps ----------------------- | E(kin)+E(total)=114.859 E(kin)=41.788 temperature=2.917 | | Etotal =107.483 grad(E)=0.243 E(BOND)=38.140 E(ANGL)=30.663 | | E(DIHE)=13.975 E(IMPR)=18.596 E(VDW )=48.526 E(ELEC)=52.639 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=2.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3255.950 E(kin)=6125.575 temperature=427.595 | | Etotal =-9381.526 grad(E)=32.494 E(BOND)=1953.586 E(ANGL)=1714.672 | | E(DIHE)=2284.014 E(IMPR)=333.757 E(VDW )=374.912 E(ELEC)=-16075.739 | | E(HARM)=0.000 E(CDIH)=11.564 E(NCS )=0.000 E(NOE )=21.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3225.484 E(kin)=6097.690 temperature=425.648 | | Etotal =-9323.175 grad(E)=32.636 E(BOND)=2010.908 E(ANGL)=1722.792 | | E(DIHE)=2282.957 E(IMPR)=350.015 E(VDW )=324.185 E(ELEC)=-16044.232 | | E(HARM)=0.000 E(CDIH)=11.385 E(NCS )=0.000 E(NOE )=18.816 | | 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)=33.975 E(kin)=38.168 temperature=2.664 | | Etotal =47.091 grad(E)=0.167 E(BOND)=33.187 E(ANGL)=28.090 | | E(DIHE)=7.778 E(IMPR)=9.409 E(VDW )=28.323 E(ELEC)=36.379 | | E(HARM)=0.000 E(CDIH)=3.727 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 200 steps ----------------------------- | E(kin)+E(total)=-3082.082 E(kin)=6104.791 temperature=426.144 | | Etotal =-9186.873 grad(E)=32.825 E(BOND)=2025.335 E(ANGL)=1752.000 | | E(DIHE)=2290.323 E(IMPR)=362.287 E(VDW )=287.368 E(ELEC)=-15935.380 | | E(HARM)=0.000 E(CDIH)=11.750 E(NCS )=0.000 E(NOE )=19.444 | | 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 200 steps ----------------------- | E(kin)+E(total)=130.529 E(kin)=41.118 temperature=2.870 | | Etotal =124.143 grad(E)=0.251 E(BOND)=37.891 E(ANGL)=34.450 | | E(DIHE)=13.405 E(IMPR)=18.213 E(VDW )=49.177 E(ELEC)=79.740 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=3.317 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 velocity [A/ps] : -0.05111 0.00538 0.01333 ang. mom. [amu A/ps] : 149177.31103 41754.71876 8650.92590 kin. ener. [Kcal/mol] : 0.80939 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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)=-3442.500 E(kin)=5791.222 temperature=404.255 | | Etotal =-9233.722 grad(E)=32.276 E(BOND)=1918.906 E(ANGL)=1763.653 | | E(DIHE)=2284.014 E(IMPR)=467.260 E(VDW )=374.912 E(ELEC)=-16075.739 | | E(HARM)=0.000 E(CDIH)=11.564 E(NCS )=0.000 E(NOE )=21.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3907.112 E(kin)=5761.968 temperature=402.213 | | Etotal =-9669.080 grad(E)=31.308 E(BOND)=1823.400 E(ANGL)=1690.500 | | E(DIHE)=2313.339 E(IMPR)=349.893 E(VDW )=345.759 E(ELEC)=-16223.008 | | E(HARM)=0.000 E(CDIH)=10.536 E(NCS )=0.000 E(NOE )=20.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3758.969 E(kin)=5785.798 temperature=403.877 | | Etotal =-9544.766 grad(E)=31.801 E(BOND)=1935.695 E(ANGL)=1669.934 | | E(DIHE)=2297.094 E(IMPR)=386.584 E(VDW )=327.724 E(ELEC)=-16191.041 | | E(HARM)=0.000 E(CDIH)=10.468 E(NCS )=0.000 E(NOE )=18.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.085 E(kin)=50.803 temperature=3.546 | | Etotal =115.600 grad(E)=0.283 E(BOND)=41.745 E(ANGL)=34.402 | | E(DIHE)=15.070 E(IMPR)=27.610 E(VDW )=15.200 E(ELEC)=56.285 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=1.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3943.422 E(kin)=5729.423 temperature=399.941 | | Etotal =-9672.844 grad(E)=31.631 E(BOND)=1915.620 E(ANGL)=1622.198 | | E(DIHE)=2318.174 E(IMPR)=346.359 E(VDW )=299.524 E(ELEC)=-16201.043 | | E(HARM)=0.000 E(CDIH)=12.159 E(NCS )=0.000 E(NOE )=14.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3889.962 E(kin)=5735.247 temperature=400.348 | | Etotal =-9625.209 grad(E)=31.631 E(BOND)=1916.909 E(ANGL)=1647.175 | | E(DIHE)=2310.773 E(IMPR)=358.401 E(VDW )=312.486 E(ELEC)=-16201.267 | | E(HARM)=0.000 E(CDIH)=12.502 E(NCS )=0.000 E(NOE )=17.813 | | 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)=23.968 E(kin)=30.802 temperature=2.150 | | Etotal =41.370 grad(E)=0.168 E(BOND)=30.632 E(ANGL)=20.294 | | E(DIHE)=7.362 E(IMPR)=11.807 E(VDW )=27.983 E(ELEC)=24.816 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=2.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3824.465 E(kin)=5760.522 temperature=402.112 | | Etotal =-9584.988 grad(E)=31.716 E(BOND)=1926.302 E(ANGL)=1658.554 | | E(DIHE)=2303.934 E(IMPR)=372.492 E(VDW )=320.105 E(ELEC)=-16196.154 | | E(HARM)=0.000 E(CDIH)=11.485 E(NCS )=0.000 E(NOE )=18.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.890 E(kin)=49.027 temperature=3.422 | | Etotal =95.683 grad(E)=0.248 E(BOND)=37.799 E(ANGL)=30.449 | | E(DIHE)=13.691 E(IMPR)=25.484 E(VDW )=23.772 E(ELEC)=43.796 | | E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=2.148 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4009.056 E(kin)=5692.912 temperature=397.393 | | Etotal =-9701.967 grad(E)=31.894 E(BOND)=1952.722 E(ANGL)=1642.632 | | E(DIHE)=2272.264 E(IMPR)=334.021 E(VDW )=460.166 E(ELEC)=-16393.703 | | E(HARM)=0.000 E(CDIH)=13.971 E(NCS )=0.000 E(NOE )=15.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3984.905 E(kin)=5737.969 temperature=400.538 | | Etotal =-9722.874 grad(E)=31.613 E(BOND)=1922.969 E(ANGL)=1641.950 | | E(DIHE)=2289.713 E(IMPR)=348.853 E(VDW )=352.959 E(ELEC)=-16304.725 | | E(HARM)=0.000 E(CDIH)=10.391 E(NCS )=0.000 E(NOE )=15.016 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.010 E(kin)=33.431 temperature=2.334 | | Etotal =48.278 grad(E)=0.188 E(BOND)=27.538 E(ANGL)=20.442 | | E(DIHE)=13.881 E(IMPR)=14.625 E(VDW )=49.187 E(ELEC)=61.121 | | E(HARM)=0.000 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=5.875 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3877.945 E(kin)=5753.005 temperature=401.587 | | Etotal =-9630.950 grad(E)=31.682 E(BOND)=1925.191 E(ANGL)=1653.020 | | E(DIHE)=2299.193 E(IMPR)=364.613 E(VDW )=331.056 E(ELEC)=-16232.345 | | E(HARM)=0.000 E(CDIH)=11.120 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.653 E(kin)=45.695 temperature=3.190 | | Etotal =105.382 grad(E)=0.235 E(BOND)=34.753 E(ANGL)=28.612 | | E(DIHE)=15.301 E(IMPR)=25.069 E(VDW )=37.724 E(ELEC)=71.718 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=4.119 | | 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 580708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4006.752 E(kin)=5687.746 temperature=397.032 | | Etotal =-9694.498 grad(E)=31.897 E(BOND)=1978.924 E(ANGL)=1608.461 | | E(DIHE)=2292.666 E(IMPR)=368.412 E(VDW )=482.783 E(ELEC)=-16453.801 | | E(HARM)=0.000 E(CDIH)=11.809 E(NCS )=0.000 E(NOE )=16.247 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4028.135 E(kin)=5729.611 temperature=399.954 | | Etotal =-9757.746 grad(E)=31.566 E(BOND)=1925.217 E(ANGL)=1619.054 | | E(DIHE)=2281.930 E(IMPR)=356.381 E(VDW )=489.794 E(ELEC)=-16456.525 | | E(HARM)=0.000 E(CDIH)=9.189 E(NCS )=0.000 E(NOE )=17.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.427 E(kin)=30.448 temperature=2.125 | | Etotal =33.911 grad(E)=0.240 E(BOND)=28.686 E(ANGL)=21.135 | | E(DIHE)=7.970 E(IMPR)=14.844 E(VDW )=9.322 E(ELEC)=22.351 | | E(HARM)=0.000 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=3.772 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3915.493 E(kin)=5747.156 temperature=401.179 | | Etotal =-9662.649 grad(E)=31.653 E(BOND)=1925.197 E(ANGL)=1644.528 | | E(DIHE)=2294.877 E(IMPR)=362.555 E(VDW )=370.741 E(ELEC)=-16288.390 | | E(HARM)=0.000 E(CDIH)=10.637 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.493 E(kin)=43.594 temperature=3.043 | | Etotal =107.847 grad(E)=0.241 E(BOND)=33.340 E(ANGL)=30.692 | | E(DIHE)=15.727 E(IMPR)=23.219 E(VDW )=76.247 E(ELEC)=115.783 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=4.035 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 velocity [A/ps] : -0.02207 0.01620 0.03394 ang. mom. [amu A/ps] : 10203.10202 111508.36396 88955.29104 kin. ener. [Kcal/mol] : 0.54607 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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)=-4211.431 E(kin)=5322.475 temperature=371.534 | | Etotal =-9533.906 grad(E)=31.758 E(BOND)=1944.428 E(ANGL)=1656.183 | | E(DIHE)=2292.666 E(IMPR)=515.778 E(VDW )=482.783 E(ELEC)=-16453.801 | | E(HARM)=0.000 E(CDIH)=11.809 E(NCS )=0.000 E(NOE )=16.247 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4759.411 E(kin)=5335.557 temperature=372.448 | | Etotal =-10094.968 grad(E)=31.022 E(BOND)=1901.213 E(ANGL)=1564.181 | | E(DIHE)=2266.243 E(IMPR)=326.675 E(VDW )=432.072 E(ELEC)=-16611.684 | | E(HARM)=0.000 E(CDIH)=8.163 E(NCS )=0.000 E(NOE )=18.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4502.826 E(kin)=5440.218 temperature=379.753 | | Etotal =-9943.044 grad(E)=30.846 E(BOND)=1876.541 E(ANGL)=1545.253 | | E(DIHE)=2274.718 E(IMPR)=385.650 E(VDW )=436.553 E(ELEC)=-16492.153 | | E(HARM)=0.000 E(CDIH)=9.176 E(NCS )=0.000 E(NOE )=21.219 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.057 E(kin)=44.105 temperature=3.079 | | Etotal =159.711 grad(E)=0.435 E(BOND)=41.867 E(ANGL)=35.652 | | E(DIHE)=8.378 E(IMPR)=42.904 E(VDW )=21.459 E(ELEC)=66.481 | | E(HARM)=0.000 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=2.246 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4767.882 E(kin)=5358.149 temperature=374.025 | | Etotal =-10126.031 grad(E)=30.741 E(BOND)=1874.345 E(ANGL)=1528.625 | | E(DIHE)=2278.035 E(IMPR)=368.652 E(VDW )=411.743 E(ELEC)=-16622.376 | | E(HARM)=0.000 E(CDIH)=12.596 E(NCS )=0.000 E(NOE )=22.350 | | 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)=-4741.603 E(kin)=5373.038 temperature=375.064 | | Etotal =-10114.641 grad(E)=30.511 E(BOND)=1848.638 E(ANGL)=1522.234 | | E(DIHE)=2283.183 E(IMPR)=366.835 E(VDW )=457.101 E(ELEC)=-16619.782 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=16.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.658 E(kin)=39.251 temperature=2.740 | | Etotal =42.699 grad(E)=0.340 E(BOND)=32.993 E(ANGL)=31.142 | | E(DIHE)=10.659 E(IMPR)=10.560 E(VDW )=25.266 E(ELEC)=29.505 | | E(HARM)=0.000 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=3.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4622.215 E(kin)=5406.628 temperature=377.409 | | Etotal =-10028.842 grad(E)=30.679 E(BOND)=1862.589 E(ANGL)=1533.743 | | E(DIHE)=2278.950 E(IMPR)=376.243 E(VDW )=446.827 E(ELEC)=-16555.968 | | E(HARM)=0.000 E(CDIH)=9.811 E(NCS )=0.000 E(NOE )=18.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.426 E(kin)=53.584 temperature=3.740 | | Etotal =145.006 grad(E)=0.425 E(BOND)=40.191 E(ANGL)=35.397 | | E(DIHE)=10.479 E(IMPR)=32.629 E(VDW )=25.592 E(ELEC)=81.960 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=3.552 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4887.330 E(kin)=5380.987 temperature=375.619 | | Etotal =-10268.316 grad(E)=30.274 E(BOND)=1819.275 E(ANGL)=1531.257 | | E(DIHE)=2287.279 E(IMPR)=345.947 E(VDW )=442.731 E(ELEC)=-16720.456 | | E(HARM)=0.000 E(CDIH)=9.214 E(NCS )=0.000 E(NOE )=16.437 | | 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)=-4826.936 E(kin)=5387.547 temperature=376.077 | | Etotal =-10214.483 grad(E)=30.329 E(BOND)=1833.993 E(ANGL)=1507.438 | | E(DIHE)=2286.732 E(IMPR)=359.490 E(VDW )=413.982 E(ELEC)=-16645.253 | | E(HARM)=0.000 E(CDIH)=11.094 E(NCS )=0.000 E(NOE )=18.041 | | 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)=27.608 E(kin)=32.923 temperature=2.298 | | Etotal =45.097 grad(E)=0.341 E(BOND)=27.693 E(ANGL)=30.555 | | E(DIHE)=5.013 E(IMPR)=10.820 E(VDW )=11.414 E(ELEC)=40.330 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=4.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4690.455 E(kin)=5400.267 temperature=376.965 | | Etotal =-10090.723 grad(E)=30.562 E(BOND)=1853.057 E(ANGL)=1524.975 | | E(DIHE)=2281.544 E(IMPR)=370.658 E(VDW )=435.879 E(ELEC)=-16585.730 | | E(HARM)=0.000 E(CDIH)=10.239 E(NCS )=0.000 E(NOE )=18.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.093 E(kin)=48.543 temperature=3.389 | | Etotal =149.513 grad(E)=0.432 E(BOND)=38.913 E(ANGL)=36.059 | | E(DIHE)=9.749 E(IMPR)=28.481 E(VDW )=26.829 E(ELEC)=82.413 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=3.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4894.590 E(kin)=5457.603 temperature=380.967 | | Etotal =-10352.194 grad(E)=29.527 E(BOND)=1825.747 E(ANGL)=1469.794 | | E(DIHE)=2260.224 E(IMPR)=349.250 E(VDW )=502.642 E(ELEC)=-16786.702 | | E(HARM)=0.000 E(CDIH)=9.472 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4860.582 E(kin)=5373.615 temperature=375.104 | | Etotal =-10234.196 grad(E)=30.278 E(BOND)=1835.067 E(ANGL)=1509.176 | | E(DIHE)=2288.248 E(IMPR)=361.340 E(VDW )=470.782 E(ELEC)=-16727.129 | | E(HARM)=0.000 E(CDIH)=11.097 E(NCS )=0.000 E(NOE )=17.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.275 E(kin)=52.491 temperature=3.664 | | Etotal =58.736 grad(E)=0.583 E(BOND)=32.151 E(ANGL)=39.939 | | E(DIHE)=9.674 E(IMPR)=13.894 E(VDW )=33.762 E(ELEC)=45.701 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=2.156 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4732.987 E(kin)=5393.604 temperature=376.500 | | Etotal =-10126.591 grad(E)=30.491 E(BOND)=1848.559 E(ANGL)=1521.025 | | E(DIHE)=2283.220 E(IMPR)=368.329 E(VDW )=444.605 E(ELEC)=-16621.079 | | E(HARM)=0.000 E(CDIH)=10.453 E(NCS )=0.000 E(NOE )=18.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.435 E(kin)=50.885 temperature=3.552 | | Etotal =146.587 grad(E)=0.490 E(BOND)=38.142 E(ANGL)=37.693 | | E(DIHE)=10.154 E(IMPR)=25.940 E(VDW )=32.454 E(ELEC)=96.773 | | E(HARM)=0.000 E(CDIH)=3.073 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] : 14.97101 15.19244 -22.49072 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 velocity [A/ps] : 0.03113 0.02190 -0.05148 ang. mom. [amu A/ps] : -17555.25064 72118.60959 87843.41906 kin. ener. [Kcal/mol] : 1.17698 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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)=-5177.621 E(kin)=5022.785 temperature=350.615 | | Etotal =-10200.406 grad(E)=29.449 E(BOND)=1792.101 E(ANGL)=1515.526 | | E(DIHE)=2260.224 E(IMPR)=488.951 E(VDW )=502.642 E(ELEC)=-16786.702 | | E(HARM)=0.000 E(CDIH)=9.472 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 | ------------------------------------------------------------------------------- NBONDS: found 585835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5585.284 E(kin)=5014.849 temperature=350.061 | | Etotal =-10600.132 grad(E)=28.968 E(BOND)=1762.110 E(ANGL)=1399.157 | | E(DIHE)=2295.755 E(IMPR)=317.161 E(VDW )=404.434 E(ELEC)=-16812.644 | | E(HARM)=0.000 E(CDIH)=12.399 E(NCS )=0.000 E(NOE )=21.495 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5427.622 E(kin)=5064.424 temperature=353.521 | | Etotal =-10492.046 grad(E)=29.054 E(BOND)=1757.945 E(ANGL)=1430.878 | | E(DIHE)=2287.407 E(IMPR)=368.414 E(VDW )=432.250 E(ELEC)=-16795.769 | | E(HARM)=0.000 E(CDIH)=9.132 E(NCS )=0.000 E(NOE )=17.698 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.696 E(kin)=48.901 temperature=3.414 | | Etotal =136.179 grad(E)=0.289 E(BOND)=38.457 E(ANGL)=38.939 | | E(DIHE)=9.570 E(IMPR)=39.579 E(VDW )=25.743 E(ELEC)=43.546 | | E(HARM)=0.000 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=2.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5638.667 E(kin)=4988.111 temperature=348.194 | | Etotal =-10626.778 grad(E)=28.679 E(BOND)=1742.427 E(ANGL)=1379.529 | | E(DIHE)=2283.646 E(IMPR)=363.254 E(VDW )=467.957 E(ELEC)=-16888.618 | | E(HARM)=0.000 E(CDIH)=8.720 E(NCS )=0.000 E(NOE )=16.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5602.888 E(kin)=5019.070 temperature=350.355 | | Etotal =-10621.958 grad(E)=28.804 E(BOND)=1728.714 E(ANGL)=1399.638 | | E(DIHE)=2285.035 E(IMPR)=352.700 E(VDW )=406.274 E(ELEC)=-16824.159 | | E(HARM)=0.000 E(CDIH)=12.162 E(NCS )=0.000 E(NOE )=17.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.128 E(kin)=31.737 temperature=2.215 | | Etotal =42.800 grad(E)=0.134 E(BOND)=23.310 E(ANGL)=23.776 | | E(DIHE)=6.072 E(IMPR)=13.981 E(VDW )=18.235 E(ELEC)=43.126 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=2.136 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5515.255 E(kin)=5041.747 temperature=351.938 | | Etotal =-10557.002 grad(E)=28.929 E(BOND)=1743.329 E(ANGL)=1415.258 | | E(DIHE)=2286.221 E(IMPR)=360.557 E(VDW )=419.262 E(ELEC)=-16809.964 | | E(HARM)=0.000 E(CDIH)=10.647 E(NCS )=0.000 E(NOE )=17.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.098 E(kin)=47.048 temperature=3.284 | | Etotal =120.031 grad(E)=0.257 E(BOND)=34.996 E(ANGL)=35.843 | | E(DIHE)=8.101 E(IMPR)=30.703 E(VDW )=25.812 E(ELEC)=45.602 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=2.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5787.162 E(kin)=4999.249 temperature=348.972 | | Etotal =-10786.411 grad(E)=28.695 E(BOND)=1753.054 E(ANGL)=1389.717 | | E(DIHE)=2267.384 E(IMPR)=313.616 E(VDW )=558.006 E(ELEC)=-17099.643 | | E(HARM)=0.000 E(CDIH)=11.193 E(NCS )=0.000 E(NOE )=20.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5654.004 E(kin)=5032.835 temperature=351.316 | | Etotal =-10686.839 grad(E)=28.774 E(BOND)=1731.219 E(ANGL)=1407.613 | | E(DIHE)=2273.417 E(IMPR)=342.242 E(VDW )=522.842 E(ELEC)=-16995.882 | | E(HARM)=0.000 E(CDIH)=11.156 E(NCS )=0.000 E(NOE )=20.552 | | 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 50 steps ----------------------- | E(kin)+E(total)=68.426 E(kin)=44.485 temperature=3.105 | | Etotal =89.807 grad(E)=0.160 E(BOND)=27.113 E(ANGL)=21.776 | | E(DIHE)=11.096 E(IMPR)=14.752 E(VDW )=20.684 E(ELEC)=81.155 | | E(HARM)=0.000 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=2.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5561.505 E(kin)=5038.776 temperature=351.731 | | Etotal =-10600.281 grad(E)=28.877 E(BOND)=1739.293 E(ANGL)=1412.710 | | E(DIHE)=2281.953 E(IMPR)=354.452 E(VDW )=453.789 E(ELEC)=-16871.937 | | E(HARM)=0.000 E(CDIH)=10.817 E(NCS )=0.000 E(NOE )=18.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.209 E(kin)=46.400 temperature=3.239 | | Etotal =126.648 grad(E)=0.241 E(BOND)=33.078 E(ANGL)=32.055 | | E(DIHE)=11.010 E(IMPR)=27.849 E(VDW )=54.507 E(ELEC)=106.127 | | E(HARM)=0.000 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=2.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5752.169 E(kin)=4994.681 temperature=348.653 | | Etotal =-10746.851 grad(E)=28.727 E(BOND)=1736.485 E(ANGL)=1345.001 | | E(DIHE)=2289.480 E(IMPR)=357.887 E(VDW )=629.276 E(ELEC)=-17140.552 | | E(HARM)=0.000 E(CDIH)=12.900 E(NCS )=0.000 E(NOE )=22.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5758.191 E(kin)=5009.786 temperature=349.707 | | Etotal =-10767.977 grad(E)=28.655 E(BOND)=1717.504 E(ANGL)=1371.501 | | E(DIHE)=2277.145 E(IMPR)=339.275 E(VDW )=579.956 E(ELEC)=-17084.787 | | E(HARM)=0.000 E(CDIH)=13.313 E(NCS )=0.000 E(NOE )=18.115 | | 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)=27.872 E(kin)=26.609 temperature=1.857 | | Etotal =35.269 grad(E)=0.129 E(BOND)=29.290 E(ANGL)=17.683 | | E(DIHE)=10.203 E(IMPR)=15.703 E(VDW )=14.697 E(ELEC)=32.292 | | E(HARM)=0.000 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=3.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5610.676 E(kin)=5031.529 temperature=351.225 | | Etotal =-10642.205 grad(E)=28.821 E(BOND)=1733.845 E(ANGL)=1402.408 | | E(DIHE)=2280.751 E(IMPR)=350.658 E(VDW )=485.331 E(ELEC)=-16925.149 | | E(HARM)=0.000 E(CDIH)=11.441 E(NCS )=0.000 E(NOE )=18.510 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.159 E(kin)=44.151 temperature=3.082 | | Etotal =132.716 grad(E)=0.239 E(BOND)=33.528 E(ANGL)=34.165 | | E(DIHE)=11.012 E(IMPR)=26.201 E(VDW )=72.574 E(ELEC)=131.159 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=3.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 velocity [A/ps] : 0.01343 -0.03696 -0.02836 ang. mom. [amu A/ps] : 29756.30767-117087.23923 -53834.13083 kin. ener. [Kcal/mol] : 0.67494 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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)=-5946.872 E(kin)=4644.459 temperature=324.206 | | Etotal =-10591.331 grad(E)=28.793 E(BOND)=1707.139 E(ANGL)=1386.712 | | E(DIHE)=2289.480 E(IMPR)=501.042 E(VDW )=629.276 E(ELEC)=-17140.552 | | E(HARM)=0.000 E(CDIH)=12.900 E(NCS )=0.000 E(NOE )=22.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6483.599 E(kin)=4650.470 temperature=324.625 | | Etotal =-11134.069 grad(E)=27.542 E(BOND)=1644.698 E(ANGL)=1330.503 | | E(DIHE)=2286.180 E(IMPR)=333.702 E(VDW )=619.794 E(ELEC)=-17383.079 | | E(HARM)=0.000 E(CDIH)=13.152 E(NCS )=0.000 E(NOE )=20.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6261.057 E(kin)=4720.890 temperature=329.541 | | Etotal =-10981.947 grad(E)=28.025 E(BOND)=1655.331 E(ANGL)=1366.707 | | E(DIHE)=2287.611 E(IMPR)=348.111 E(VDW )=565.757 E(ELEC)=-17239.804 | | E(HARM)=0.000 E(CDIH)=13.680 E(NCS )=0.000 E(NOE )=20.660 | | 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)=182.785 E(kin)=46.690 temperature=3.259 | | Etotal =166.114 grad(E)=0.317 E(BOND)=38.028 E(ANGL)=28.907 | | E(DIHE)=9.936 E(IMPR)=40.469 E(VDW )=35.415 E(ELEC)=96.807 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=3.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6591.856 E(kin)=4684.426 temperature=326.995 | | Etotal =-11276.282 grad(E)=27.474 E(BOND)=1656.780 E(ANGL)=1298.563 | | E(DIHE)=2268.736 E(IMPR)=331.507 E(VDW )=659.220 E(ELEC)=-17517.540 | | E(HARM)=0.000 E(CDIH)=8.570 E(NCS )=0.000 E(NOE )=17.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6516.569 E(kin)=4670.262 temperature=326.007 | | Etotal =-11186.831 grad(E)=27.630 E(BOND)=1627.611 E(ANGL)=1328.995 | | E(DIHE)=2277.034 E(IMPR)=326.171 E(VDW )=606.058 E(ELEC)=-17383.614 | | E(HARM)=0.000 E(CDIH)=10.569 E(NCS )=0.000 E(NOE )=20.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.709 E(kin)=37.884 temperature=2.644 | | Etotal =56.859 grad(E)=0.206 E(BOND)=32.517 E(ANGL)=22.116 | | E(DIHE)=9.484 E(IMPR)=11.488 E(VDW )=28.915 E(ELEC)=69.754 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=2.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6388.813 E(kin)=4695.576 temperature=327.774 | | Etotal =-11084.389 grad(E)=27.828 E(BOND)=1641.471 E(ANGL)=1347.851 | | E(DIHE)=2282.322 E(IMPR)=337.141 E(VDW )=585.908 E(ELEC)=-17311.709 | | E(HARM)=0.000 E(CDIH)=12.124 E(NCS )=0.000 E(NOE )=20.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.889 E(kin)=49.481 temperature=3.454 | | Etotal =160.959 grad(E)=0.332 E(BOND)=37.998 E(ANGL)=31.905 | | E(DIHE)=11.059 E(IMPR)=31.705 E(VDW )=38.095 E(ELEC)=110.856 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=2.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6604.190 E(kin)=4678.796 temperature=326.602 | | Etotal =-11282.986 grad(E)=27.456 E(BOND)=1603.111 E(ANGL)=1322.586 | | E(DIHE)=2290.172 E(IMPR)=303.473 E(VDW )=649.088 E(ELEC)=-17476.599 | | E(HARM)=0.000 E(CDIH)=9.678 E(NCS )=0.000 E(NOE )=15.505 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6635.298 E(kin)=4657.803 temperature=325.137 | | Etotal =-11293.101 grad(E)=27.421 E(BOND)=1609.648 E(ANGL)=1325.419 | | E(DIHE)=2288.492 E(IMPR)=319.332 E(VDW )=642.052 E(ELEC)=-17506.228 | | E(HARM)=0.000 E(CDIH)=12.068 E(NCS )=0.000 E(NOE )=16.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.767 E(kin)=32.248 temperature=2.251 | | Etotal =35.589 grad(E)=0.160 E(BOND)=27.354 E(ANGL)=22.260 | | E(DIHE)=8.876 E(IMPR)=13.004 E(VDW )=25.259 E(ELEC)=23.406 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=1.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6470.975 E(kin)=4682.985 temperature=326.895 | | Etotal =-11153.960 grad(E)=27.692 E(BOND)=1630.863 E(ANGL)=1340.373 | | E(DIHE)=2284.379 E(IMPR)=331.205 E(VDW )=604.622 E(ELEC)=-17376.549 | | E(HARM)=0.000 E(CDIH)=12.106 E(NCS )=0.000 E(NOE )=19.041 | | 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 150 steps ----------------------- | E(kin)+E(total)=190.349 E(kin)=47.916 temperature=3.345 | | Etotal =165.451 grad(E)=0.345 E(BOND)=37.908 E(ANGL)=30.913 | | E(DIHE)=10.782 E(IMPR)=28.231 E(VDW )=43.366 E(ELEC)=129.552 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=3.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6638.805 E(kin)=4659.179 temperature=325.233 | | Etotal =-11297.984 grad(E)=27.513 E(BOND)=1650.747 E(ANGL)=1258.579 | | E(DIHE)=2274.107 E(IMPR)=327.342 E(VDW )=552.971 E(ELEC)=-17385.313 | | E(HARM)=0.000 E(CDIH)=9.379 E(NCS )=0.000 E(NOE )=14.206 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6601.946 E(kin)=4660.214 temperature=325.305 | | Etotal =-11262.160 grad(E)=27.500 E(BOND)=1621.236 E(ANGL)=1294.872 | | E(DIHE)=2279.976 E(IMPR)=310.766 E(VDW )=625.570 E(ELEC)=-17423.870 | | E(HARM)=0.000 E(CDIH)=11.430 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.702 E(kin)=30.209 temperature=2.109 | | Etotal =35.398 grad(E)=0.157 E(BOND)=28.589 E(ANGL)=15.957 | | E(DIHE)=7.413 E(IMPR)=9.566 E(VDW )=32.442 E(ELEC)=29.748 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=3.667 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6503.717 E(kin)=4677.292 temperature=326.498 | | Etotal =-11181.010 grad(E)=27.644 E(BOND)=1628.456 E(ANGL)=1328.998 | | E(DIHE)=2283.278 E(IMPR)=326.095 E(VDW )=609.859 E(ELEC)=-17388.379 | | E(HARM)=0.000 E(CDIH)=11.937 E(NCS )=0.000 E(NOE )=18.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.530 E(kin)=45.247 temperature=3.158 | | Etotal =151.786 grad(E)=0.320 E(BOND)=36.048 E(ANGL)=34.184 | | E(DIHE)=10.226 E(IMPR)=26.438 E(VDW )=41.903 E(ELEC)=115.017 | | E(HARM)=0.000 E(CDIH)=3.283 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 velocity [A/ps] : 0.00082 0.00782 0.00370 ang. mom. [amu A/ps] : -21626.78789 -44110.55626 -9739.69258 kin. ener. [Kcal/mol] : 0.02167 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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)=-6833.950 E(kin)=4324.601 temperature=301.878 | | Etotal =-11158.551 grad(E)=27.677 E(BOND)=1621.234 E(ANGL)=1299.980 | | E(DIHE)=2274.107 E(IMPR)=454.887 E(VDW )=552.971 E(ELEC)=-17385.313 | | E(HARM)=0.000 E(CDIH)=9.379 E(NCS )=0.000 E(NOE )=14.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7233.954 E(kin)=4315.958 temperature=301.275 | | Etotal =-11549.912 grad(E)=27.112 E(BOND)=1558.150 E(ANGL)=1244.777 | | E(DIHE)=2286.461 E(IMPR)=311.183 E(VDW )=637.920 E(ELEC)=-17616.462 | | E(HARM)=0.000 E(CDIH)=9.933 E(NCS )=0.000 E(NOE )=18.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7074.930 E(kin)=4346.881 temperature=303.433 | | Etotal =-11421.811 grad(E)=27.240 E(BOND)=1584.847 E(ANGL)=1252.771 | | E(DIHE)=2292.987 E(IMPR)=320.337 E(VDW )=573.967 E(ELEC)=-17477.762 | | E(HARM)=0.000 E(CDIH)=10.114 E(NCS )=0.000 E(NOE )=20.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.671 E(kin)=33.046 temperature=2.307 | | Etotal =112.787 grad(E)=0.289 E(BOND)=38.234 E(ANGL)=28.022 | | E(DIHE)=7.419 E(IMPR)=27.492 E(VDW )=23.599 E(ELEC)=79.008 | | E(HARM)=0.000 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=2.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7367.921 E(kin)=4326.495 temperature=302.010 | | Etotal =-11694.416 grad(E)=26.707 E(BOND)=1574.164 E(ANGL)=1240.874 | | E(DIHE)=2286.964 E(IMPR)=297.016 E(VDW )=674.931 E(ELEC)=-17803.368 | | E(HARM)=0.000 E(CDIH)=16.051 E(NCS )=0.000 E(NOE )=18.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7309.266 E(kin)=4314.134 temperature=301.147 | | Etotal =-11623.399 grad(E)=26.913 E(BOND)=1557.900 E(ANGL)=1233.728 | | E(DIHE)=2288.714 E(IMPR)=312.697 E(VDW )=650.447 E(ELEC)=-17695.090 | | E(HARM)=0.000 E(CDIH)=12.419 E(NCS )=0.000 E(NOE )=15.786 | | 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)=31.932 E(kin)=23.117 temperature=1.614 | | Etotal =36.370 grad(E)=0.157 E(BOND)=31.988 E(ANGL)=14.396 | | E(DIHE)=5.086 E(IMPR)=10.296 E(VDW )=19.484 E(ELEC)=63.563 | | E(HARM)=0.000 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=3.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7192.098 E(kin)=4330.507 temperature=302.290 | | Etotal =-11522.605 grad(E)=27.077 E(BOND)=1571.373 E(ANGL)=1243.249 | | E(DIHE)=2290.851 E(IMPR)=316.517 E(VDW )=612.207 E(ELEC)=-17586.426 | | E(HARM)=0.000 E(CDIH)=11.266 E(NCS )=0.000 E(NOE )=18.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.201 E(kin)=32.883 temperature=2.295 | | Etotal =131.078 grad(E)=0.284 E(BOND)=37.737 E(ANGL)=24.226 | | E(DIHE)=6.710 E(IMPR)=21.107 E(VDW )=43.938 E(ELEC)=130.188 | | E(HARM)=0.000 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=3.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7490.890 E(kin)=4312.720 temperature=301.049 | | Etotal =-11803.610 grad(E)=26.419 E(BOND)=1521.175 E(ANGL)=1234.819 | | E(DIHE)=2276.474 E(IMPR)=305.857 E(VDW )=668.671 E(ELEC)=-17837.596 | | E(HARM)=0.000 E(CDIH)=12.503 E(NCS )=0.000 E(NOE )=14.487 | | 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)=-7449.247 E(kin)=4311.939 temperature=300.994 | | Etotal =-11761.186 grad(E)=26.718 E(BOND)=1548.711 E(ANGL)=1228.327 | | E(DIHE)=2280.349 E(IMPR)=298.082 E(VDW )=697.059 E(ELEC)=-17842.821 | | E(HARM)=0.000 E(CDIH)=10.372 E(NCS )=0.000 E(NOE )=18.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.641 E(kin)=28.712 temperature=2.004 | | Etotal =40.372 grad(E)=0.195 E(BOND)=29.750 E(ANGL)=20.557 | | E(DIHE)=10.058 E(IMPR)=8.620 E(VDW )=18.784 E(ELEC)=29.728 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=3.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7277.814 E(kin)=4324.318 temperature=301.858 | | Etotal =-11602.132 grad(E)=26.957 E(BOND)=1563.819 E(ANGL)=1238.275 | | E(DIHE)=2287.350 E(IMPR)=310.372 E(VDW )=640.491 E(ELEC)=-17671.891 | | E(HARM)=0.000 E(CDIH)=10.968 E(NCS )=0.000 E(NOE )=18.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.300 E(kin)=32.746 temperature=2.286 | | Etotal =156.992 grad(E)=0.308 E(BOND)=36.858 E(ANGL)=24.117 | | E(DIHE)=9.394 E(IMPR)=19.932 E(VDW )=54.815 E(ELEC)=161.872 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=3.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7488.673 E(kin)=4229.649 temperature=295.250 | | Etotal =-11718.322 grad(E)=27.200 E(BOND)=1548.837 E(ANGL)=1218.245 | | E(DIHE)=2272.419 E(IMPR)=310.658 E(VDW )=722.797 E(ELEC)=-17823.948 | | E(HARM)=0.000 E(CDIH)=12.049 E(NCS )=0.000 E(NOE )=20.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7481.627 E(kin)=4297.194 temperature=299.965 | | Etotal =-11778.821 grad(E)=26.671 E(BOND)=1543.608 E(ANGL)=1220.652 | | E(DIHE)=2280.999 E(IMPR)=305.378 E(VDW )=696.640 E(ELEC)=-17856.997 | | E(HARM)=0.000 E(CDIH)=11.111 E(NCS )=0.000 E(NOE )=19.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.170 E(kin)=30.658 temperature=2.140 | | Etotal =32.485 grad(E)=0.275 E(BOND)=30.851 E(ANGL)=19.990 | | E(DIHE)=5.582 E(IMPR)=11.664 E(VDW )=14.807 E(ELEC)=30.019 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=5.022 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7328.767 E(kin)=4317.537 temperature=301.385 | | Etotal =-11646.304 grad(E)=26.886 E(BOND)=1558.766 E(ANGL)=1233.869 | | E(DIHE)=2285.762 E(IMPR)=309.124 E(VDW )=654.528 E(ELEC)=-17718.168 | | E(HARM)=0.000 E(CDIH)=11.004 E(NCS )=0.000 E(NOE )=18.810 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.232 E(kin)=34.310 temperature=2.395 | | Etotal =156.851 grad(E)=0.325 E(BOND)=36.516 E(ANGL)=24.379 | | E(DIHE)=9.030 E(IMPR)=18.348 E(VDW )=53.846 E(ELEC)=162.178 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=4.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 velocity [A/ps] : -0.01253 0.04047 0.05055 ang. mom. [amu A/ps] : 60047.54134 -97392.61267 -33833.78706 kin. ener. [Kcal/mol] : 1.24919 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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)=-7666.555 E(kin)=3941.599 temperature=275.143 | | Etotal =-11608.154 grad(E)=27.569 E(BOND)=1523.683 E(ANGL)=1256.705 | | E(DIHE)=2272.419 E(IMPR)=407.518 E(VDW )=722.797 E(ELEC)=-17823.948 | | E(HARM)=0.000 E(CDIH)=12.049 E(NCS )=0.000 E(NOE )=20.622 | | 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 600357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8217.738 E(kin)=3971.121 temperature=277.203 | | Etotal =-12188.859 grad(E)=25.821 E(BOND)=1449.693 E(ANGL)=1112.228 | | E(DIHE)=2273.473 E(IMPR)=310.078 E(VDW )=707.071 E(ELEC)=-18074.475 | | E(HARM)=0.000 E(CDIH)=12.019 E(NCS )=0.000 E(NOE )=21.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7977.280 E(kin)=4007.049 temperature=279.711 | | Etotal =-11984.329 grad(E)=26.269 E(BOND)=1500.841 E(ANGL)=1163.101 | | E(DIHE)=2279.873 E(IMPR)=300.906 E(VDW )=704.525 E(ELEC)=-17962.812 | | E(HARM)=0.000 E(CDIH)=9.236 E(NCS )=0.000 E(NOE )=19.999 | | 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)=145.083 E(kin)=38.118 temperature=2.661 | | Etotal =131.364 grad(E)=0.307 E(BOND)=33.158 E(ANGL)=31.440 | | E(DIHE)=5.084 E(IMPR)=21.570 E(VDW )=12.468 E(ELEC)=76.472 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=1.749 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8299.367 E(kin)=3884.895 temperature=271.184 | | Etotal =-12184.262 grad(E)=25.882 E(BOND)=1521.497 E(ANGL)=1129.457 | | E(DIHE)=2295.148 E(IMPR)=274.313 E(VDW )=727.522 E(ELEC)=-18166.837 | | E(HARM)=0.000 E(CDIH)=16.407 E(NCS )=0.000 E(NOE )=18.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8265.353 E(kin)=3947.403 temperature=275.548 | | Etotal =-12212.757 grad(E)=25.773 E(BOND)=1468.717 E(ANGL)=1112.737 | | E(DIHE)=2286.098 E(IMPR)=286.336 E(VDW )=723.686 E(ELEC)=-18121.468 | | E(HARM)=0.000 E(CDIH)=9.491 E(NCS )=0.000 E(NOE )=21.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.915 E(kin)=24.431 temperature=1.705 | | Etotal =32.146 grad(E)=0.152 E(BOND)=25.675 E(ANGL)=22.861 | | E(DIHE)=7.904 E(IMPR)=12.548 E(VDW )=18.554 E(ELEC)=41.248 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=6.456 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8121.317 E(kin)=3977.226 temperature=277.630 | | Etotal =-12098.543 grad(E)=26.021 E(BOND)=1484.779 E(ANGL)=1137.919 | | E(DIHE)=2282.986 E(IMPR)=293.621 E(VDW )=714.106 E(ELEC)=-18042.140 | | E(HARM)=0.000 E(CDIH)=9.364 E(NCS )=0.000 E(NOE )=20.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.783 E(kin)=43.753 temperature=3.054 | | Etotal =148.962 grad(E)=0.347 E(BOND)=33.724 E(ANGL)=37.279 | | E(DIHE)=7.338 E(IMPR)=19.090 E(VDW )=18.484 E(ELEC)=100.338 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=4.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8337.992 E(kin)=3965.319 temperature=276.798 | | Etotal =-12303.311 grad(E)=25.501 E(BOND)=1467.216 E(ANGL)=1066.505 | | E(DIHE)=2277.516 E(IMPR)=272.389 E(VDW )=808.221 E(ELEC)=-18231.738 | | E(HARM)=0.000 E(CDIH)=17.662 E(NCS )=0.000 E(NOE )=18.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8307.593 E(kin)=3946.096 temperature=275.457 | | Etotal =-12253.689 grad(E)=25.698 E(BOND)=1468.533 E(ANGL)=1118.340 | | E(DIHE)=2288.710 E(IMPR)=282.896 E(VDW )=721.242 E(ELEC)=-18162.407 | | E(HARM)=0.000 E(CDIH)=11.374 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.661 E(kin)=21.757 temperature=1.519 | | Etotal =26.877 grad(E)=0.151 E(BOND)=25.698 E(ANGL)=19.280 | | E(DIHE)=7.142 E(IMPR)=12.946 E(VDW )=32.699 E(ELEC)=35.156 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=2.400 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8183.409 E(kin)=3966.849 temperature=276.905 | | Etotal =-12150.258 grad(E)=25.913 E(BOND)=1479.363 E(ANGL)=1131.393 | | E(DIHE)=2284.894 E(IMPR)=290.046 E(VDW )=716.485 E(ELEC)=-18082.229 | | E(HARM)=0.000 E(CDIH)=10.034 E(NCS )=0.000 E(NOE )=19.756 | | 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 150 steps ----------------------- | E(kin)+E(total)=169.864 E(kin)=40.612 temperature=2.835 | | Etotal =142.769 grad(E)=0.333 E(BOND)=32.202 E(ANGL)=33.698 | | E(DIHE)=7.758 E(IMPR)=18.011 E(VDW )=24.402 E(ELEC)=101.676 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=4.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8418.039 E(kin)=3921.186 temperature=273.718 | | Etotal =-12339.225 grad(E)=25.552 E(BOND)=1452.067 E(ANGL)=1114.295 | | E(DIHE)=2284.231 E(IMPR)=272.618 E(VDW )=747.591 E(ELEC)=-18232.088 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=16.933 | | 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)=-8368.139 E(kin)=3948.273 temperature=275.608 | | Etotal =-12316.412 grad(E)=25.602 E(BOND)=1462.210 E(ANGL)=1107.564 | | E(DIHE)=2285.640 E(IMPR)=273.204 E(VDW )=800.710 E(ELEC)=-18271.567 | | E(HARM)=0.000 E(CDIH)=8.212 E(NCS )=0.000 E(NOE )=17.615 | | 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)=24.943 E(kin)=23.899 temperature=1.668 | | Etotal =35.088 grad(E)=0.144 E(BOND)=21.309 E(ANGL)=13.725 | | E(DIHE)=5.622 E(IMPR)=11.931 E(VDW )=29.164 E(ELEC)=24.861 | | E(HARM)=0.000 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=2.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8229.591 E(kin)=3962.205 temperature=276.581 | | Etotal =-12191.797 grad(E)=25.835 E(BOND)=1475.075 E(ANGL)=1125.436 | | E(DIHE)=2285.080 E(IMPR)=285.836 E(VDW )=737.541 E(ELEC)=-18129.564 | | E(HARM)=0.000 E(CDIH)=9.578 E(NCS )=0.000 E(NOE )=19.221 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.912 E(kin)=38.007 temperature=2.653 | | Etotal =144.123 grad(E)=0.326 E(BOND)=30.764 E(ANGL)=31.705 | | E(DIHE)=7.290 E(IMPR)=18.223 E(VDW )=44.602 E(ELEC)=120.953 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=4.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 velocity [A/ps] : 0.01603 -0.01700 -0.00490 ang. mom. [amu A/ps] : 26763.24810 16241.67559 65186.58488 kin. ener. [Kcal/mol] : 0.16368 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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)=-8635.234 E(kin)=3602.103 temperature=251.444 | | Etotal =-12237.337 grad(E)=25.962 E(BOND)=1428.469 E(ANGL)=1155.040 | | E(DIHE)=2284.231 E(IMPR)=357.359 E(VDW )=747.591 E(ELEC)=-18232.088 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=16.933 | | 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 606471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9106.604 E(kin)=3608.109 temperature=251.863 | | Etotal =-12714.713 grad(E)=24.848 E(BOND)=1399.775 E(ANGL)=1031.946 | | E(DIHE)=2270.566 E(IMPR)=276.636 E(VDW )=788.256 E(ELEC)=-18507.684 | | E(HARM)=0.000 E(CDIH)=6.825 E(NCS )=0.000 E(NOE )=18.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8908.944 E(kin)=3639.192 temperature=254.033 | | Etotal =-12548.137 grad(E)=25.077 E(BOND)=1419.430 E(ANGL)=1075.393 | | E(DIHE)=2282.517 E(IMPR)=272.939 E(VDW )=774.963 E(ELEC)=-18401.503 | | E(HARM)=0.000 E(CDIH)=9.061 E(NCS )=0.000 E(NOE )=19.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.994 E(kin)=24.405 temperature=1.704 | | Etotal =122.538 grad(E)=0.262 E(BOND)=19.607 E(ANGL)=31.472 | | E(DIHE)=6.128 E(IMPR)=17.090 E(VDW )=23.522 E(ELEC)=90.896 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=4.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9180.001 E(kin)=3541.223 temperature=247.194 | | Etotal =-12721.224 grad(E)=24.725 E(BOND)=1408.264 E(ANGL)=1051.933 | | E(DIHE)=2285.956 E(IMPR)=258.443 E(VDW )=793.499 E(ELEC)=-18547.424 | | E(HARM)=0.000 E(CDIH)=12.934 E(NCS )=0.000 E(NOE )=15.171 | | 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)=-9160.065 E(kin)=3588.210 temperature=250.474 | | Etotal =-12748.275 grad(E)=24.668 E(BOND)=1390.444 E(ANGL)=1034.760 | | E(DIHE)=2282.611 E(IMPR)=263.554 E(VDW )=788.690 E(ELEC)=-18533.065 | | E(HARM)=0.000 E(CDIH)=9.324 E(NCS )=0.000 E(NOE )=15.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.251 E(kin)=21.794 temperature=1.521 | | Etotal =26.454 grad(E)=0.097 E(BOND)=25.696 E(ANGL)=15.221 | | E(DIHE)=6.988 E(IMPR)=11.786 E(VDW )=9.657 E(ELEC)=23.963 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=1.948 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9034.505 E(kin)=3613.701 temperature=252.254 | | Etotal =-12648.206 grad(E)=24.873 E(BOND)=1404.937 E(ANGL)=1055.077 | | E(DIHE)=2282.564 E(IMPR)=268.247 E(VDW )=781.827 E(ELEC)=-18467.284 | | E(HARM)=0.000 E(CDIH)=9.192 E(NCS )=0.000 E(NOE )=17.235 | | 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 100 steps ----------------------- | E(kin)+E(total)=159.939 E(kin)=34.425 temperature=2.403 | | Etotal =133.684 grad(E)=0.284 E(BOND)=27.063 E(ANGL)=31.998 | | E(DIHE)=6.572 E(IMPR)=15.411 E(VDW )=19.245 E(ELEC)=93.516 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=4.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9224.158 E(kin)=3605.144 temperature=251.656 | | Etotal =-12829.302 grad(E)=24.543 E(BOND)=1400.752 E(ANGL)=1025.480 | | E(DIHE)=2279.053 E(IMPR)=256.480 E(VDW )=916.670 E(ELEC)=-18736.364 | | E(HARM)=0.000 E(CDIH)=8.189 E(NCS )=0.000 E(NOE )=20.439 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9179.484 E(kin)=3588.747 temperature=250.512 | | Etotal =-12768.231 grad(E)=24.625 E(BOND)=1396.073 E(ANGL)=1018.866 | | E(DIHE)=2282.814 E(IMPR)=255.632 E(VDW )=910.908 E(ELEC)=-18662.907 | | E(HARM)=0.000 E(CDIH)=10.043 E(NCS )=0.000 E(NOE )=20.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.563 E(kin)=19.110 temperature=1.334 | | Etotal =31.290 grad(E)=0.103 E(BOND)=29.058 E(ANGL)=21.281 | | E(DIHE)=6.484 E(IMPR)=11.773 E(VDW )=34.338 E(ELEC)=60.556 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=3.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9082.831 E(kin)=3605.383 temperature=251.673 | | Etotal =-12688.214 grad(E)=24.790 E(BOND)=1401.982 E(ANGL)=1043.006 | | E(DIHE)=2282.647 E(IMPR)=264.042 E(VDW )=824.854 E(ELEC)=-18532.492 | | E(HARM)=0.000 E(CDIH)=9.476 E(NCS )=0.000 E(NOE )=18.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.870 E(kin)=32.406 temperature=2.262 | | Etotal =124.266 grad(E)=0.266 E(BOND)=28.057 E(ANGL)=33.540 | | E(DIHE)=6.544 E(IMPR)=15.489 E(VDW )=65.899 E(ELEC)=124.726 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=4.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9230.954 E(kin)=3594.204 temperature=250.893 | | Etotal =-12825.158 grad(E)=24.882 E(BOND)=1368.004 E(ANGL)=1050.997 | | E(DIHE)=2276.545 E(IMPR)=248.823 E(VDW )=859.481 E(ELEC)=-18661.191 | | E(HARM)=0.000 E(CDIH)=11.267 E(NCS )=0.000 E(NOE )=20.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9242.672 E(kin)=3582.649 temperature=250.086 | | Etotal =-12825.322 grad(E)=24.529 E(BOND)=1387.593 E(ANGL)=1028.042 | | E(DIHE)=2285.863 E(IMPR)=249.222 E(VDW )=859.159 E(ELEC)=-18662.803 | | E(HARM)=0.000 E(CDIH)=9.055 E(NCS )=0.000 E(NOE )=18.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.330 E(kin)=21.558 temperature=1.505 | | Etotal =21.842 grad(E)=0.227 E(BOND)=25.823 E(ANGL)=14.018 | | E(DIHE)=6.423 E(IMPR)=8.429 E(VDW )=25.639 E(ELEC)=33.970 | | E(HARM)=0.000 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=1.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9122.791 E(kin)=3599.700 temperature=251.276 | | Etotal =-12722.491 grad(E)=24.725 E(BOND)=1398.385 E(ANGL)=1039.265 | | E(DIHE)=2283.451 E(IMPR)=260.337 E(VDW )=833.430 E(ELEC)=-18565.070 | | E(HARM)=0.000 E(CDIH)=9.371 E(NCS )=0.000 E(NOE )=18.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.626 E(kin)=31.634 temperature=2.208 | | Etotal =123.392 grad(E)=0.281 E(BOND)=28.212 E(ANGL)=30.574 | | E(DIHE)=6.661 E(IMPR)=15.455 E(VDW )=60.349 E(ELEC)=123.044 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=3.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 velocity [A/ps] : 0.01609 0.01908 -0.03083 ang. mom. [amu A/ps] : 56959.08906 -85712.48888 115054.66464 kin. ener. [Kcal/mol] : 0.45180 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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)=-9495.694 E(kin)=3241.174 temperature=226.250 | | Etotal =-12736.868 grad(E)=25.480 E(BOND)=1347.686 E(ANGL)=1086.023 | | E(DIHE)=2276.545 E(IMPR)=322.405 E(VDW )=859.481 E(ELEC)=-18661.191 | | E(HARM)=0.000 E(CDIH)=11.267 E(NCS )=0.000 E(NOE )=20.915 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9893.905 E(kin)=3265.038 temperature=227.915 | | Etotal =-13158.943 grad(E)=24.114 E(BOND)=1289.508 E(ANGL)=949.969 | | E(DIHE)=2265.929 E(IMPR)=256.733 E(VDW )=797.945 E(ELEC)=-18748.019 | | E(HARM)=0.000 E(CDIH)=10.129 E(NCS )=0.000 E(NOE )=18.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9764.882 E(kin)=3271.674 temperature=228.379 | | Etotal =-13036.556 grad(E)=24.414 E(BOND)=1335.396 E(ANGL)=965.600 | | E(DIHE)=2282.623 E(IMPR)=247.769 E(VDW )=824.873 E(ELEC)=-18718.790 | | E(HARM)=0.000 E(CDIH)=8.362 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.157 E(kin)=39.751 temperature=2.775 | | Etotal =87.319 grad(E)=0.326 E(BOND)=26.181 E(ANGL)=28.538 | | E(DIHE)=5.199 E(IMPR)=12.849 E(VDW )=18.758 E(ELEC)=46.011 | | E(HARM)=0.000 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=2.050 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10038.014 E(kin)=3200.984 temperature=223.444 | | Etotal =-13238.998 grad(E)=24.048 E(BOND)=1312.797 E(ANGL)=938.826 | | E(DIHE)=2276.769 E(IMPR)=226.732 E(VDW )=941.503 E(ELEC)=-18960.746 | | E(HARM)=0.000 E(CDIH)=10.575 E(NCS )=0.000 E(NOE )=14.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10001.021 E(kin)=3239.730 temperature=226.149 | | Etotal =-13240.751 grad(E)=23.993 E(BOND)=1318.828 E(ANGL)=929.711 | | E(DIHE)=2274.078 E(IMPR)=231.269 E(VDW )=874.677 E(ELEC)=-18896.335 | | E(HARM)=0.000 E(CDIH)=10.279 E(NCS )=0.000 E(NOE )=16.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.218 E(kin)=27.155 temperature=1.896 | | Etotal =37.206 grad(E)=0.183 E(BOND)=21.276 E(ANGL)=17.371 | | E(DIHE)=3.928 E(IMPR)=9.857 E(VDW )=59.525 E(ELEC)=85.211 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=1.728 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9882.952 E(kin)=3255.702 temperature=227.264 | | Etotal =-13138.654 grad(E)=24.204 E(BOND)=1327.112 E(ANGL)=947.656 | | E(DIHE)=2278.350 E(IMPR)=239.519 E(VDW )=849.775 E(ELEC)=-18807.562 | | E(HARM)=0.000 E(CDIH)=9.321 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.403 E(kin)=37.602 temperature=2.625 | | Etotal =122.182 grad(E)=0.338 E(BOND)=25.252 E(ANGL)=29.666 | | E(DIHE)=6.284 E(IMPR)=14.113 E(VDW )=50.672 E(ELEC)=112.114 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=1.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10108.243 E(kin)=3256.853 temperature=227.344 | | Etotal =-13365.095 grad(E)=23.847 E(BOND)=1262.848 E(ANGL)=925.708 | | E(DIHE)=2280.309 E(IMPR)=235.993 E(VDW )=973.479 E(ELEC)=-19074.420 | | E(HARM)=0.000 E(CDIH)=8.475 E(NCS )=0.000 E(NOE )=22.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10055.350 E(kin)=3233.449 temperature=225.710 | | Etotal =-13288.799 grad(E)=23.916 E(BOND)=1309.306 E(ANGL)=920.265 | | E(DIHE)=2280.241 E(IMPR)=243.338 E(VDW )=937.008 E(ELEC)=-19006.632 | | E(HARM)=0.000 E(CDIH)=7.833 E(NCS )=0.000 E(NOE )=19.842 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.161 E(kin)=26.165 temperature=1.826 | | Etotal =37.171 grad(E)=0.202 E(BOND)=25.833 E(ANGL)=14.816 | | E(DIHE)=2.807 E(IMPR)=11.368 E(VDW )=17.976 E(ELEC)=34.786 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=2.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9940.418 E(kin)=3248.284 temperature=226.746 | | Etotal =-13188.702 grad(E)=24.108 E(BOND)=1321.177 E(ANGL)=938.525 | | E(DIHE)=2278.981 E(IMPR)=240.792 E(VDW )=878.853 E(ELEC)=-18873.919 | | E(HARM)=0.000 E(CDIH)=8.825 E(NCS )=0.000 E(NOE )=18.065 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.015 E(kin)=35.789 temperature=2.498 | | Etotal =124.187 grad(E)=0.329 E(BOND)=26.796 E(ANGL)=28.751 | | E(DIHE)=5.454 E(IMPR)=13.383 E(VDW )=59.249 E(ELEC)=132.625 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=2.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10145.696 E(kin)=3221.423 temperature=224.871 | | Etotal =-13367.119 grad(E)=24.166 E(BOND)=1333.724 E(ANGL)=947.023 | | E(DIHE)=2275.326 E(IMPR)=215.091 E(VDW )=941.310 E(ELEC)=-19107.488 | | E(HARM)=0.000 E(CDIH)=7.582 E(NCS )=0.000 E(NOE )=20.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10119.929 E(kin)=3227.778 temperature=225.314 | | Etotal =-13347.707 grad(E)=23.825 E(BOND)=1310.378 E(ANGL)=928.314 | | E(DIHE)=2283.548 E(IMPR)=234.357 E(VDW )=964.017 E(ELEC)=-19095.956 | | E(HARM)=0.000 E(CDIH)=9.164 E(NCS )=0.000 E(NOE )=18.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.843 E(kin)=29.320 temperature=2.047 | | Etotal =32.066 grad(E)=0.211 E(BOND)=26.291 E(ANGL)=18.034 | | E(DIHE)=4.916 E(IMPR)=6.484 E(VDW )=17.656 E(ELEC)=23.363 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=2.832 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9985.296 E(kin)=3243.158 temperature=226.388 | | Etotal =-13228.453 grad(E)=24.037 E(BOND)=1318.477 E(ANGL)=935.973 | | E(DIHE)=2280.123 E(IMPR)=239.183 E(VDW )=900.144 E(ELEC)=-18929.428 | | E(HARM)=0.000 E(CDIH)=8.910 E(NCS )=0.000 E(NOE )=18.166 | | E(COUP)=0.000 E(CARB)=0.000 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)=147.858 E(kin)=35.417 temperature=2.472 | | Etotal =128.703 grad(E)=0.327 E(BOND)=27.077 E(ANGL)=26.848 | | E(DIHE)=5.680 E(IMPR)=12.353 E(VDW )=63.802 E(ELEC)=150.241 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=2.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 velocity [A/ps] : -0.02230 0.01038 -0.00065 ang. mom. [amu A/ps] : -93856.37642 171354.40301 53285.32877 kin. ener. [Kcal/mol] : 0.17386 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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)=-10500.547 E(kin)=2836.279 temperature=197.986 | | Etotal =-13336.826 grad(E)=24.330 E(BOND)=1312.541 E(ANGL)=982.273 | | E(DIHE)=2275.326 E(IMPR)=231.317 E(VDW )=941.310 E(ELEC)=-19107.488 | | E(HARM)=0.000 E(CDIH)=7.582 E(NCS )=0.000 E(NOE )=20.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10841.182 E(kin)=2890.586 temperature=201.777 | | Etotal =-13731.768 grad(E)=23.153 E(BOND)=1232.289 E(ANGL)=871.435 | | E(DIHE)=2265.707 E(IMPR)=204.956 E(VDW )=958.854 E(ELEC)=-19290.117 | | E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=19.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10681.665 E(kin)=2907.692 temperature=202.971 | | Etotal =-13589.357 grad(E)=23.393 E(BOND)=1242.352 E(ANGL)=891.476 | | E(DIHE)=2273.586 E(IMPR)=227.058 E(VDW )=914.908 E(ELEC)=-19167.637 | | E(HARM)=0.000 E(CDIH)=9.857 E(NCS )=0.000 E(NOE )=19.044 | | 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 50 steps ----------------------- | E(kin)+E(total)=102.479 E(kin)=22.028 temperature=1.538 | | Etotal =99.587 grad(E)=0.295 E(BOND)=25.455 E(ANGL)=24.704 | | E(DIHE)=4.835 E(IMPR)=8.668 E(VDW )=27.114 E(ELEC)=75.898 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=1.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10911.762 E(kin)=2859.994 temperature=199.641 | | Etotal =-13771.756 grad(E)=23.013 E(BOND)=1236.573 E(ANGL)=871.659 | | E(DIHE)=2271.225 E(IMPR)=203.166 E(VDW )=959.751 E(ELEC)=-19338.850 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=19.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10886.331 E(kin)=2872.884 temperature=200.541 | | Etotal =-13759.216 grad(E)=22.945 E(BOND)=1223.368 E(ANGL)=863.065 | | E(DIHE)=2276.882 E(IMPR)=220.111 E(VDW )=944.656 E(ELEC)=-19315.613 | | E(HARM)=0.000 E(CDIH)=8.470 E(NCS )=0.000 E(NOE )=19.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.742 E(kin)=22.815 temperature=1.593 | | Etotal =24.402 grad(E)=0.205 E(BOND)=20.733 E(ANGL)=19.110 | | E(DIHE)=6.254 E(IMPR)=9.949 E(VDW )=16.164 E(ELEC)=24.279 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=3.022 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10783.998 E(kin)=2890.288 temperature=201.756 | | Etotal =-13674.286 grad(E)=23.169 E(BOND)=1232.860 E(ANGL)=877.270 | | E(DIHE)=2275.234 E(IMPR)=223.585 E(VDW )=929.782 E(ELEC)=-19241.625 | | E(HARM)=0.000 E(CDIH)=9.163 E(NCS )=0.000 E(NOE )=19.444 | | 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 100 steps ----------------------- | E(kin)+E(total)=125.885 E(kin)=28.386 temperature=1.981 | | Etotal =111.667 grad(E)=0.338 E(BOND)=25.080 E(ANGL)=26.259 | | E(DIHE)=5.828 E(IMPR)=9.956 E(VDW )=26.823 E(ELEC)=93.001 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=2.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10996.833 E(kin)=2884.699 temperature=201.366 | | Etotal =-13881.532 grad(E)=22.413 E(BOND)=1205.024 E(ANGL)=848.632 | | E(DIHE)=2262.954 E(IMPR)=208.077 E(VDW )=981.670 E(ELEC)=-19407.946 | | E(HARM)=0.000 E(CDIH)=7.388 E(NCS )=0.000 E(NOE )=12.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10950.939 E(kin)=2875.924 temperature=200.753 | | Etotal =-13826.864 grad(E)=22.739 E(BOND)=1218.103 E(ANGL)=858.031 | | E(DIHE)=2259.984 E(IMPR)=215.778 E(VDW )=978.724 E(ELEC)=-19383.337 | | E(HARM)=0.000 E(CDIH)=8.495 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.500 E(kin)=19.168 temperature=1.338 | | Etotal =28.735 grad(E)=0.195 E(BOND)=19.259 E(ANGL)=15.810 | | E(DIHE)=4.026 E(IMPR)=8.208 E(VDW )=14.402 E(ELEC)=21.487 | | E(HARM)=0.000 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=2.797 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10839.645 E(kin)=2885.500 temperature=201.422 | | Etotal =-13725.145 grad(E)=23.026 E(BOND)=1227.941 E(ANGL)=870.857 | | E(DIHE)=2270.151 E(IMPR)=220.982 E(VDW )=946.096 E(ELEC)=-19288.862 | | E(HARM)=0.000 E(CDIH)=8.941 E(NCS )=0.000 E(NOE )=18.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.992 E(kin)=26.561 temperature=1.854 | | Etotal =117.310 grad(E)=0.361 E(BOND)=24.318 E(ANGL)=25.005 | | E(DIHE)=8.929 E(IMPR)=10.104 E(VDW )=32.880 E(ELEC)=101.896 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=2.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11013.557 E(kin)=2857.809 temperature=199.489 | | Etotal =-13871.367 grad(E)=22.309 E(BOND)=1207.613 E(ANGL)=833.728 | | E(DIHE)=2260.627 E(IMPR)=226.541 E(VDW )=1036.235 E(ELEC)=-19471.917 | | E(HARM)=0.000 E(CDIH)=10.208 E(NCS )=0.000 E(NOE )=25.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11010.491 E(kin)=2866.270 temperature=200.079 | | Etotal =-13876.760 grad(E)=22.553 E(BOND)=1214.436 E(ANGL)=863.470 | | E(DIHE)=2265.428 E(IMPR)=214.568 E(VDW )=1067.735 E(ELEC)=-19527.363 | | E(HARM)=0.000 E(CDIH)=7.462 E(NCS )=0.000 E(NOE )=17.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.422 E(kin)=19.909 temperature=1.390 | | Etotal =21.585 grad(E)=0.246 E(BOND)=15.056 E(ANGL)=14.660 | | E(DIHE)=4.538 E(IMPR)=7.279 E(VDW )=29.913 E(ELEC)=35.936 | | E(HARM)=0.000 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=2.764 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10882.357 E(kin)=2880.693 temperature=201.086 | | Etotal =-13763.049 grad(E)=22.907 E(BOND)=1224.565 E(ANGL)=869.011 | | E(DIHE)=2268.970 E(IMPR)=219.379 E(VDW )=976.506 E(ELEC)=-19348.488 | | E(HARM)=0.000 E(CDIH)=8.571 E(NCS )=0.000 E(NOE )=18.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.809 E(kin)=26.411 temperature=1.844 | | Etotal =121.440 grad(E)=0.393 E(BOND)=23.117 E(ANGL)=23.085 | | E(DIHE)=8.314 E(IMPR)=9.875 E(VDW )=61.715 E(ELEC)=137.023 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=2.870 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 velocity [A/ps] : 0.03558 -0.00210 -0.00104 ang. mom. [amu A/ps] : -75571.96712 -16338.12543-104725.45518 kin. ener. [Kcal/mol] : 0.36509 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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)=-11396.423 E(kin)=2454.930 temperature=171.366 | | Etotal =-13851.353 grad(E)=22.375 E(BOND)=1188.910 E(ANGL)=865.474 | | E(DIHE)=2260.627 E(IMPR)=233.511 E(VDW )=1036.235 E(ELEC)=-19471.917 | | E(HARM)=0.000 E(CDIH)=10.208 E(NCS )=0.000 E(NOE )=25.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11696.580 E(kin)=2539.984 temperature=177.303 | | Etotal =-14236.564 grad(E)=21.079 E(BOND)=1163.315 E(ANGL)=792.902 | | E(DIHE)=2258.611 E(IMPR)=201.028 E(VDW )=1007.738 E(ELEC)=-19682.445 | | E(HARM)=0.000 E(CDIH)=9.231 E(NCS )=0.000 E(NOE )=13.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11568.411 E(kin)=2545.005 temperature=177.654 | | Etotal =-14113.416 grad(E)=21.338 E(BOND)=1152.026 E(ANGL)=811.259 | | E(DIHE)=2269.926 E(IMPR)=203.993 E(VDW )=1015.597 E(ELEC)=-19590.394 | | E(HARM)=0.000 E(CDIH)=7.394 E(NCS )=0.000 E(NOE )=16.783 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.193 E(kin)=23.925 temperature=1.670 | | Etotal =85.490 grad(E)=0.255 E(BOND)=31.652 E(ANGL)=23.471 | | E(DIHE)=4.424 E(IMPR)=7.255 E(VDW )=14.529 E(ELEC)=58.136 | | E(HARM)=0.000 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=2.665 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11782.377 E(kin)=2492.265 temperature=173.972 | | Etotal =-14274.642 grad(E)=20.974 E(BOND)=1156.683 E(ANGL)=774.593 | | E(DIHE)=2256.398 E(IMPR)=201.248 E(VDW )=1058.508 E(ELEC)=-19745.743 | | E(HARM)=0.000 E(CDIH)=8.283 E(NCS )=0.000 E(NOE )=15.388 | | 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)=-11753.393 E(kin)=2516.176 temperature=175.641 | | Etotal =-14269.569 grad(E)=20.980 E(BOND)=1135.142 E(ANGL)=787.059 | | E(DIHE)=2258.072 E(IMPR)=199.059 E(VDW )=993.545 E(ELEC)=-19667.863 | | E(HARM)=0.000 E(CDIH)=8.222 E(NCS )=0.000 E(NOE )=17.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.704 E(kin)=15.663 temperature=1.093 | | Etotal =19.271 grad(E)=0.168 E(BOND)=24.129 E(ANGL)=13.070 | | E(DIHE)=6.055 E(IMPR)=8.892 E(VDW )=33.062 E(ELEC)=36.702 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=2.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11660.902 E(kin)=2530.591 temperature=176.647 | | Etotal =-14191.492 grad(E)=21.159 E(BOND)=1143.584 E(ANGL)=799.159 | | E(DIHE)=2263.999 E(IMPR)=201.526 E(VDW )=1004.571 E(ELEC)=-19629.128 | | E(HARM)=0.000 E(CDIH)=7.808 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.417 E(kin)=24.833 temperature=1.733 | | Etotal =99.679 grad(E)=0.280 E(BOND)=29.382 E(ANGL)=22.523 | | E(DIHE)=7.953 E(IMPR)=8.482 E(VDW )=27.815 E(ELEC)=62.159 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=2.506 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11769.052 E(kin)=2518.765 temperature=175.822 | | Etotal =-14287.818 grad(E)=20.861 E(BOND)=1117.709 E(ANGL)=778.399 | | E(DIHE)=2256.739 E(IMPR)=205.587 E(VDW )=1113.397 E(ELEC)=-19792.338 | | E(HARM)=0.000 E(CDIH)=10.050 E(NCS )=0.000 E(NOE )=22.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11802.697 E(kin)=2505.846 temperature=174.920 | | Etotal =-14308.543 grad(E)=20.852 E(BOND)=1124.418 E(ANGL)=770.452 | | E(DIHE)=2263.722 E(IMPR)=199.970 E(VDW )=1088.929 E(ELEC)=-19782.060 | | E(HARM)=0.000 E(CDIH)=8.327 E(NCS )=0.000 E(NOE )=17.699 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.050 E(kin)=20.451 temperature=1.428 | | Etotal =25.999 grad(E)=0.211 E(BOND)=26.835 E(ANGL)=12.297 | | E(DIHE)=3.035 E(IMPR)=6.967 E(VDW )=39.075 E(ELEC)=33.725 | | E(HARM)=0.000 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=3.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11708.167 E(kin)=2522.342 temperature=176.072 | | Etotal =-14230.509 grad(E)=21.057 E(BOND)=1137.196 E(ANGL)=789.590 | | E(DIHE)=2263.907 E(IMPR)=201.007 E(VDW )=1032.690 E(ELEC)=-19680.106 | | E(HARM)=0.000 E(CDIH)=7.981 E(NCS )=0.000 E(NOE )=17.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.245 E(kin)=26.203 temperature=1.829 | | Etotal =99.468 grad(E)=0.297 E(BOND)=29.953 E(ANGL)=23.911 | | E(DIHE)=6.727 E(IMPR)=8.042 E(VDW )=51.050 E(ELEC)=90.290 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=3.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11852.747 E(kin)=2506.215 temperature=174.946 | | Etotal =-14358.962 grad(E)=20.558 E(BOND)=1149.241 E(ANGL)=799.239 | | E(DIHE)=2256.749 E(IMPR)=187.431 E(VDW )=1096.215 E(ELEC)=-19878.377 | | E(HARM)=0.000 E(CDIH)=7.766 E(NCS )=0.000 E(NOE )=22.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11827.774 E(kin)=2516.830 temperature=175.687 | | Etotal =-14344.605 grad(E)=20.784 E(BOND)=1123.157 E(ANGL)=774.752 | | E(DIHE)=2261.114 E(IMPR)=203.870 E(VDW )=1083.530 E(ELEC)=-19817.349 | | E(HARM)=0.000 E(CDIH)=8.240 E(NCS )=0.000 E(NOE )=18.081 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.146 E(kin)=16.449 temperature=1.148 | | Etotal =28.506 grad(E)=0.158 E(BOND)=19.180 E(ANGL)=11.152 | | E(DIHE)=4.702 E(IMPR)=7.649 E(VDW )=22.609 E(ELEC)=38.581 | | E(HARM)=0.000 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=3.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11738.069 E(kin)=2520.964 temperature=175.975 | | Etotal =-14259.033 grad(E)=20.989 E(BOND)=1133.686 E(ANGL)=785.881 | | E(DIHE)=2263.208 E(IMPR)=201.723 E(VDW )=1045.400 E(ELEC)=-19714.416 | | E(HARM)=0.000 E(CDIH)=8.046 E(NCS )=0.000 E(NOE )=17.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.516 E(kin)=24.254 temperature=1.693 | | Etotal =100.321 grad(E)=0.294 E(BOND)=28.317 E(ANGL)=22.387 | | E(DIHE)=6.398 E(IMPR)=8.042 E(VDW )=50.666 E(ELEC)=100.090 | | E(HARM)=0.000 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=3.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 velocity [A/ps] : -0.00195 0.01043 0.00980 ang. mom. [amu A/ps] : -37660.20754 40783.43247 104620.22160 kin. ener. [Kcal/mol] : 0.05989 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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)=-12152.435 E(kin)=2177.440 temperature=151.996 | | Etotal =-14329.875 grad(E)=20.723 E(BOND)=1140.121 E(ANGL)=831.572 | | E(DIHE)=2256.749 E(IMPR)=193.306 E(VDW )=1096.215 E(ELEC)=-19878.377 | | E(HARM)=0.000 E(CDIH)=7.766 E(NCS )=0.000 E(NOE )=22.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12556.353 E(kin)=2161.419 temperature=150.877 | | Etotal =-14717.772 grad(E)=19.643 E(BOND)=1077.782 E(ANGL)=683.663 | | E(DIHE)=2262.813 E(IMPR)=189.363 E(VDW )=1124.430 E(ELEC)=-20081.685 | | E(HARM)=0.000 E(CDIH)=7.553 E(NCS )=0.000 E(NOE )=18.308 | | 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)=-12422.747 E(kin)=2197.818 temperature=153.418 | | Etotal =-14620.564 grad(E)=19.937 E(BOND)=1070.284 E(ANGL)=709.727 | | E(DIHE)=2261.113 E(IMPR)=192.608 E(VDW )=1068.049 E(ELEC)=-19949.333 | | E(HARM)=0.000 E(CDIH)=8.408 E(NCS )=0.000 E(NOE )=18.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.192 E(kin)=33.274 temperature=2.323 | | Etotal =101.147 grad(E)=0.313 E(BOND)=23.703 E(ANGL)=31.132 | | E(DIHE)=4.226 E(IMPR)=7.435 E(VDW )=27.744 E(ELEC)=63.982 | | E(HARM)=0.000 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=2.879 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12616.362 E(kin)=2156.507 temperature=150.535 | | Etotal =-14772.868 grad(E)=19.655 E(BOND)=1066.503 E(ANGL)=672.528 | | E(DIHE)=2254.411 E(IMPR)=191.344 E(VDW )=1195.028 E(ELEC)=-20173.198 | | E(HARM)=0.000 E(CDIH)=6.741 E(NCS )=0.000 E(NOE )=13.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12595.350 E(kin)=2156.125 temperature=150.508 | | Etotal =-14751.476 grad(E)=19.601 E(BOND)=1060.214 E(ANGL)=684.855 | | E(DIHE)=2259.009 E(IMPR)=185.321 E(VDW )=1183.528 E(ELEC)=-20147.021 | | E(HARM)=0.000 E(CDIH)=6.840 E(NCS )=0.000 E(NOE )=15.779 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.658 E(kin)=11.656 temperature=0.814 | | Etotal =25.554 grad(E)=0.156 E(BOND)=18.661 E(ANGL)=8.387 | | E(DIHE)=3.910 E(IMPR)=5.997 E(VDW )=17.762 E(ELEC)=38.337 | | E(HARM)=0.000 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=2.499 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12509.048 E(kin)=2176.971 temperature=151.963 | | Etotal =-14686.020 grad(E)=19.769 E(BOND)=1065.249 E(ANGL)=697.291 | | E(DIHE)=2260.061 E(IMPR)=188.964 E(VDW )=1125.789 E(ELEC)=-20048.177 | | E(HARM)=0.000 E(CDIH)=7.624 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.467 E(kin)=32.497 temperature=2.268 | | Etotal =98.622 grad(E)=0.299 E(BOND)=21.918 E(ANGL)=25.970 | | E(DIHE)=4.205 E(IMPR)=7.674 E(VDW )=62.261 E(ELEC)=112.035 | | E(HARM)=0.000 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=3.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12679.558 E(kin)=2153.315 temperature=150.312 | | Etotal =-14832.873 grad(E)=19.247 E(BOND)=1060.895 E(ANGL)=665.168 | | E(DIHE)=2267.278 E(IMPR)=174.912 E(VDW )=1124.242 E(ELEC)=-20143.619 | | E(HARM)=0.000 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=15.089 | | 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)=-12646.413 E(kin)=2156.530 temperature=150.536 | | Etotal =-14802.942 grad(E)=19.436 E(BOND)=1055.086 E(ANGL)=676.412 | | E(DIHE)=2262.815 E(IMPR)=180.743 E(VDW )=1189.691 E(ELEC)=-20191.470 | | E(HARM)=0.000 E(CDIH)=6.914 E(NCS )=0.000 E(NOE )=16.867 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.457 E(kin)=15.571 temperature=1.087 | | Etotal =32.697 grad(E)=0.144 E(BOND)=14.148 E(ANGL)=13.575 | | E(DIHE)=5.038 E(IMPR)=7.205 E(VDW )=33.195 E(ELEC)=35.743 | | E(HARM)=0.000 E(CDIH)=1.333 E(NCS )=0.000 E(NOE )=1.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12554.837 E(kin)=2170.158 temperature=151.487 | | Etotal =-14724.994 grad(E)=19.658 E(BOND)=1061.862 E(ANGL)=690.331 | | E(DIHE)=2260.979 E(IMPR)=186.224 E(VDW )=1147.089 E(ELEC)=-20095.942 | | E(HARM)=0.000 E(CDIH)=7.387 E(NCS )=0.000 E(NOE )=17.075 | | 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 150 steps ----------------------- | E(kin)+E(total)=123.064 E(kin)=29.626 temperature=2.068 | | Etotal =99.391 grad(E)=0.302 E(BOND)=20.247 E(ANGL)=24.656 | | E(DIHE)=4.683 E(IMPR)=8.461 E(VDW )=62.121 E(ELEC)=115.571 | | E(HARM)=0.000 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=2.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12591.783 E(kin)=2168.525 temperature=151.373 | | Etotal =-14760.307 grad(E)=19.407 E(BOND)=1064.132 E(ANGL)=688.606 | | E(DIHE)=2264.336 E(IMPR)=179.768 E(VDW )=1179.848 E(ELEC)=-20168.201 | | E(HARM)=0.000 E(CDIH)=8.923 E(NCS )=0.000 E(NOE )=22.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12640.224 E(kin)=2138.393 temperature=149.270 | | Etotal =-14778.616 grad(E)=19.398 E(BOND)=1054.730 E(ANGL)=681.832 | | E(DIHE)=2269.674 E(IMPR)=180.985 E(VDW )=1157.551 E(ELEC)=-20148.700 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=19.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.792 E(kin)=11.657 temperature=0.814 | | Etotal =32.881 grad(E)=0.126 E(BOND)=18.989 E(ANGL)=14.977 | | E(DIHE)=4.053 E(IMPR)=6.938 E(VDW )=23.490 E(ELEC)=22.136 | | E(HARM)=0.000 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=1.499 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12576.183 E(kin)=2162.216 temperature=150.933 | | Etotal =-14738.400 grad(E)=19.593 E(BOND)=1060.079 E(ANGL)=688.206 | | E(DIHE)=2263.153 E(IMPR)=184.914 E(VDW )=1149.705 E(ELEC)=-20109.131 | | E(HARM)=0.000 E(CDIH)=6.906 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.854 E(kin)=29.689 temperature=2.072 | | Etotal =90.655 grad(E)=0.291 E(BOND)=20.177 E(ANGL)=22.925 | | E(DIHE)=5.893 E(IMPR)=8.418 E(VDW )=55.252 E(ELEC)=103.256 | | E(HARM)=0.000 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=2.725 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 velocity [A/ps] : 0.01788 -0.00666 0.01319 ang. mom. [amu A/ps] : -9121.36827 -70384.55506 -71676.94106 kin. ener. [Kcal/mol] : 0.15447 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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)=-12904.253 E(kin)=1823.256 temperature=127.272 | | Etotal =-14727.510 grad(E)=19.617 E(BOND)=1064.132 E(ANGL)=715.460 | | E(DIHE)=2264.336 E(IMPR)=185.711 E(VDW )=1179.848 E(ELEC)=-20168.201 | | E(HARM)=0.000 E(CDIH)=8.923 E(NCS )=0.000 E(NOE )=22.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13341.949 E(kin)=1798.924 temperature=125.574 | | Etotal =-15140.873 grad(E)=17.931 E(BOND)=980.243 E(ANGL)=617.657 | | E(DIHE)=2264.763 E(IMPR)=156.671 E(VDW )=1118.117 E(ELEC)=-20296.756 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=13.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13179.804 E(kin)=1843.137 temperature=128.660 | | Etotal =-15022.941 grad(E)=18.439 E(BOND)=995.331 E(ANGL)=641.405 | | E(DIHE)=2265.962 E(IMPR)=166.404 E(VDW )=1134.821 E(ELEC)=-20251.019 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=18.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.319 E(kin)=29.329 temperature=2.047 | | Etotal =114.953 grad(E)=0.378 E(BOND)=25.364 E(ANGL)=26.188 | | E(DIHE)=2.894 E(IMPR)=9.988 E(VDW )=20.266 E(ELEC)=46.651 | | E(HARM)=0.000 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=2.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13428.163 E(kin)=1784.551 temperature=124.570 | | Etotal =-15212.714 grad(E)=17.759 E(BOND)=983.197 E(ANGL)=607.622 | | E(DIHE)=2254.880 E(IMPR)=166.862 E(VDW )=1233.335 E(ELEC)=-20481.980 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=17.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13391.027 E(kin)=1800.825 temperature=125.706 | | Etotal =-15191.852 grad(E)=17.938 E(BOND)=971.477 E(ANGL)=605.461 | | E(DIHE)=2266.477 E(IMPR)=162.407 E(VDW )=1184.084 E(ELEC)=-20404.277 | | E(HARM)=0.000 E(CDIH)=7.383 E(NCS )=0.000 E(NOE )=15.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.997 E(kin)=11.142 temperature=0.778 | | Etotal =28.764 grad(E)=0.160 E(BOND)=17.959 E(ANGL)=13.512 | | E(DIHE)=6.729 E(IMPR)=5.388 E(VDW )=31.617 E(ELEC)=48.409 | | E(HARM)=0.000 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=1.697 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13285.416 E(kin)=1821.981 temperature=127.183 | | Etotal =-15107.397 grad(E)=18.188 E(BOND)=983.404 E(ANGL)=623.433 | | E(DIHE)=2266.219 E(IMPR)=164.405 E(VDW )=1159.452 E(ELEC)=-20327.648 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=16.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.024 E(kin)=30.655 temperature=2.140 | | Etotal =118.968 grad(E)=0.383 E(BOND)=25.003 E(ANGL)=27.517 | | E(DIHE)=5.186 E(IMPR)=8.270 E(VDW )=36.220 E(ELEC)=90.177 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=2.619 | | 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 629830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13420.421 E(kin)=1798.540 temperature=125.547 | | Etotal =-15218.960 grad(E)=17.597 E(BOND)=998.312 E(ANGL)=591.397 | | E(DIHE)=2254.170 E(IMPR)=157.096 E(VDW )=1265.797 E(ELEC)=-20513.038 | | E(HARM)=0.000 E(CDIH)=7.642 E(NCS )=0.000 E(NOE )=19.665 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13424.180 E(kin)=1790.058 temperature=124.955 | | Etotal =-15214.237 grad(E)=17.856 E(BOND)=972.506 E(ANGL)=603.075 | | E(DIHE)=2257.723 E(IMPR)=167.160 E(VDW )=1260.681 E(ELEC)=-20499.125 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=16.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.107 E(kin)=10.183 temperature=0.711 | | Etotal =12.021 grad(E)=0.136 E(BOND)=15.998 E(ANGL)=9.304 | | E(DIHE)=3.394 E(IMPR)=6.593 E(VDW )=7.995 E(ELEC)=13.305 | | E(HARM)=0.000 E(CDIH)=1.371 E(NCS )=0.000 E(NOE )=2.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13331.670 E(kin)=1811.340 temperature=126.440 | | Etotal =-15143.010 grad(E)=18.078 E(BOND)=979.771 E(ANGL)=616.647 | | E(DIHE)=2263.387 E(IMPR)=165.324 E(VDW )=1193.195 E(ELEC)=-20384.807 | | E(HARM)=0.000 E(CDIH)=6.778 E(NCS )=0.000 E(NOE )=16.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.341 E(kin)=29.791 temperature=2.080 | | Etotal =109.638 grad(E)=0.358 E(BOND)=22.989 E(ANGL)=25.015 | | E(DIHE)=6.149 E(IMPR)=7.860 E(VDW )=56.330 E(ELEC)=109.611 | | E(HARM)=0.000 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=2.718 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13424.719 E(kin)=1800.422 temperature=125.678 | | Etotal =-15225.140 grad(E)=17.614 E(BOND)=988.467 E(ANGL)=610.624 | | E(DIHE)=2247.080 E(IMPR)=151.123 E(VDW )=1191.528 E(ELEC)=-20438.548 | | E(HARM)=0.000 E(CDIH)=8.454 E(NCS )=0.000 E(NOE )=16.132 | | 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)=-13422.637 E(kin)=1791.301 temperature=125.041 | | Etotal =-15213.937 grad(E)=17.867 E(BOND)=970.626 E(ANGL)=602.567 | | E(DIHE)=2253.146 E(IMPR)=162.899 E(VDW )=1195.769 E(ELEC)=-20422.309 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=16.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.123 E(kin)=10.677 temperature=0.745 | | Etotal =11.769 grad(E)=0.154 E(BOND)=17.089 E(ANGL)=9.761 | | E(DIHE)=4.250 E(IMPR)=6.937 E(VDW )=31.165 E(ELEC)=40.326 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=1.953 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13354.412 E(kin)=1806.330 temperature=126.091 | | Etotal =-15160.742 grad(E)=18.025 E(BOND)=977.485 E(ANGL)=613.127 | | E(DIHE)=2260.827 E(IMPR)=164.717 E(VDW )=1193.839 E(ELEC)=-20394.183 | | E(HARM)=0.000 E(CDIH)=6.742 E(NCS )=0.000 E(NOE )=16.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.688 E(kin)=27.739 temperature=1.936 | | Etotal =99.966 grad(E)=0.333 E(BOND)=22.024 E(ANGL)=23.028 | | E(DIHE)=7.248 E(IMPR)=7.711 E(VDW )=51.224 E(ELEC)=98.393 | | E(HARM)=0.000 E(CDIH)=1.552 E(NCS )=0.000 E(NOE )=2.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 velocity [A/ps] : -0.00301 -0.01117 0.00183 ang. mom. [amu A/ps] : 15978.73084 -47826.20996 34856.39132 kin. ener. [Kcal/mol] : 0.03939 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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)=-13758.977 E(kin)=1442.833 temperature=100.717 | | Etotal =-15201.809 grad(E)=17.754 E(BOND)=988.467 E(ANGL)=633.956 | | E(DIHE)=2247.080 E(IMPR)=151.123 E(VDW )=1191.528 E(ELEC)=-20438.548 | | E(HARM)=0.000 E(CDIH)=8.454 E(NCS )=0.000 E(NOE )=16.132 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14136.746 E(kin)=1442.753 temperature=100.711 | | Etotal =-15579.499 grad(E)=16.155 E(BOND)=921.450 E(ANGL)=519.933 | | E(DIHE)=2252.662 E(IMPR)=150.999 E(VDW )=1218.192 E(ELEC)=-20666.286 | | E(HARM)=0.000 E(CDIH)=6.762 E(NCS )=0.000 E(NOE )=16.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13996.662 E(kin)=1478.519 temperature=103.208 | | Etotal =-15475.181 grad(E)=16.559 E(BOND)=903.576 E(ANGL)=548.982 | | E(DIHE)=2247.361 E(IMPR)=154.588 E(VDW )=1161.434 E(ELEC)=-20514.204 | | E(HARM)=0.000 E(CDIH)=6.958 E(NCS )=0.000 E(NOE )=16.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.317 E(kin)=26.728 temperature=1.866 | | Etotal =96.820 grad(E)=0.367 E(BOND)=23.896 E(ANGL)=23.371 | | E(DIHE)=3.461 E(IMPR)=6.100 E(VDW )=27.729 E(ELEC)=76.819 | | E(HARM)=0.000 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=0.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14193.455 E(kin)=1443.064 temperature=100.733 | | Etotal =-15636.518 grad(E)=15.864 E(BOND)=916.372 E(ANGL)=520.501 | | E(DIHE)=2250.436 E(IMPR)=154.266 E(VDW )=1291.522 E(ELEC)=-20786.511 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=11.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14163.888 E(kin)=1439.173 temperature=100.461 | | Etotal =-15603.061 grad(E)=16.119 E(BOND)=893.002 E(ANGL)=522.748 | | E(DIHE)=2254.712 E(IMPR)=150.643 E(VDW )=1277.470 E(ELEC)=-20724.588 | | E(HARM)=0.000 E(CDIH)=6.600 E(NCS )=0.000 E(NOE )=16.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.561 E(kin)=12.837 temperature=0.896 | | Etotal =20.489 grad(E)=0.182 E(BOND)=21.878 E(ANGL)=9.664 | | E(DIHE)=2.271 E(IMPR)=4.022 E(VDW )=17.915 E(ELEC)=36.088 | | E(HARM)=0.000 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=1.812 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14080.275 E(kin)=1458.846 temperature=101.834 | | Etotal =-15539.121 grad(E)=16.339 E(BOND)=898.289 E(ANGL)=535.865 | | E(DIHE)=2251.037 E(IMPR)=152.616 E(VDW )=1219.452 E(ELEC)=-20619.396 | | E(HARM)=0.000 E(CDIH)=6.779 E(NCS )=0.000 E(NOE )=16.238 | | 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 100 steps ----------------------- | E(kin)+E(total)=117.801 E(kin)=28.751 temperature=2.007 | | Etotal =94.791 grad(E)=0.363 E(BOND)=23.511 E(ANGL)=22.178 | | E(DIHE)=4.699 E(IMPR)=5.530 E(VDW )=62.538 E(ELEC)=121.108 | | E(HARM)=0.000 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=1.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14209.887 E(kin)=1434.635 temperature=100.144 | | Etotal =-15644.521 grad(E)=15.919 E(BOND)=887.352 E(ANGL)=512.395 | | E(DIHE)=2271.082 E(IMPR)=142.784 E(VDW )=1311.128 E(ELEC)=-20789.748 | | E(HARM)=0.000 E(CDIH)=7.599 E(NCS )=0.000 E(NOE )=12.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14208.050 E(kin)=1434.451 temperature=100.132 | | Etotal =-15642.501 grad(E)=16.021 E(BOND)=888.688 E(ANGL)=515.137 | | E(DIHE)=2261.881 E(IMPR)=141.535 E(VDW )=1304.514 E(ELEC)=-20775.374 | | E(HARM)=0.000 E(CDIH)=6.292 E(NCS )=0.000 E(NOE )=14.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.007 E(kin)=8.979 temperature=0.627 | | Etotal =8.531 grad(E)=0.138 E(BOND)=20.385 E(ANGL)=7.175 | | E(DIHE)=5.822 E(IMPR)=8.044 E(VDW )=7.275 E(ELEC)=17.146 | | E(HARM)=0.000 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=2.356 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14122.867 E(kin)=1450.714 temperature=101.267 | | Etotal =-15573.581 grad(E)=16.233 E(BOND)=895.089 E(ANGL)=528.956 | | E(DIHE)=2254.651 E(IMPR)=148.922 E(VDW )=1247.806 E(ELEC)=-20671.389 | | E(HARM)=0.000 E(CDIH)=6.616 E(NCS )=0.000 E(NOE )=15.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.524 E(kin)=26.650 temperature=1.860 | | Etotal =91.594 grad(E)=0.342 E(BOND)=22.968 E(ANGL)=20.989 | | E(DIHE)=7.221 E(IMPR)=8.321 E(VDW )=65.061 E(ELEC)=123.622 | | E(HARM)=0.000 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=1.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14193.876 E(kin)=1415.345 temperature=98.798 | | Etotal =-15609.221 grad(E)=16.277 E(BOND)=925.258 E(ANGL)=531.460 | | E(DIHE)=2251.978 E(IMPR)=151.283 E(VDW )=1320.542 E(ELEC)=-20812.643 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=17.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14198.146 E(kin)=1430.567 temperature=99.860 | | Etotal =-15628.712 grad(E)=16.055 E(BOND)=886.849 E(ANGL)=521.311 | | E(DIHE)=2259.068 E(IMPR)=142.047 E(VDW )=1305.308 E(ELEC)=-20766.265 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=16.809 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.714 E(kin)=9.611 temperature=0.671 | | Etotal =10.524 grad(E)=0.124 E(BOND)=20.595 E(ANGL)=10.474 | | E(DIHE)=5.408 E(IMPR)=6.520 E(VDW )=8.751 E(ELEC)=22.279 | | E(HARM)=0.000 E(CDIH)=1.187 E(NCS )=0.000 E(NOE )=2.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14141.687 E(kin)=1445.677 temperature=100.915 | | Etotal =-15587.364 grad(E)=16.188 E(BOND)=893.029 E(ANGL)=527.045 | | E(DIHE)=2255.756 E(IMPR)=147.203 E(VDW )=1262.181 E(ELEC)=-20695.108 | | E(HARM)=0.000 E(CDIH)=6.502 E(NCS )=0.000 E(NOE )=16.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.632 E(kin)=25.137 temperature=1.755 | | Etotal =83.004 grad(E)=0.312 E(BOND)=22.680 E(ANGL)=19.204 | | E(DIHE)=7.077 E(IMPR)=8.451 E(VDW )=61.756 E(ELEC)=115.212 | | E(HARM)=0.000 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=2.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 velocity [A/ps] : -0.00504 -0.01699 0.00609 ang. mom. [amu A/ps] : -72267.70524-110060.26561 -51234.62721 kin. ener. [Kcal/mol] : 0.10082 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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)=-14545.643 E(kin)=1063.578 temperature=74.243 | | Etotal =-15609.221 grad(E)=16.277 E(BOND)=925.258 E(ANGL)=531.460 | | E(DIHE)=2251.978 E(IMPR)=151.283 E(VDW )=1320.542 E(ELEC)=-20812.643 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=17.767 | | 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 634225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14925.235 E(kin)=1094.506 temperature=76.402 | | Etotal =-16019.742 grad(E)=14.134 E(BOND)=823.839 E(ANGL)=444.260 | | E(DIHE)=2256.104 E(IMPR)=119.390 E(VDW )=1303.490 E(ELEC)=-20986.953 | | E(HARM)=0.000 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=13.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14780.371 E(kin)=1120.836 temperature=78.240 | | Etotal =-15901.207 grad(E)=14.660 E(BOND)=822.536 E(ANGL)=470.873 | | E(DIHE)=2256.131 E(IMPR)=130.383 E(VDW )=1286.031 E(ELEC)=-20887.473 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=15.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.006 E(kin)=26.862 temperature=1.875 | | Etotal =105.067 grad(E)=0.429 E(BOND)=31.081 E(ANGL)=19.263 | | E(DIHE)=3.119 E(IMPR)=8.682 E(VDW )=19.325 E(ELEC)=54.328 | | E(HARM)=0.000 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=1.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14981.299 E(kin)=1076.174 temperature=75.122 | | Etotal =-16057.472 grad(E)=13.868 E(BOND)=833.446 E(ANGL)=432.628 | | E(DIHE)=2247.514 E(IMPR)=130.532 E(VDW )=1371.791 E(ELEC)=-21093.390 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=15.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14965.009 E(kin)=1080.626 temperature=75.433 | | Etotal =-16045.636 grad(E)=14.088 E(BOND)=803.710 E(ANGL)=440.740 | | E(DIHE)=2250.659 E(IMPR)=121.889 E(VDW )=1331.549 E(ELEC)=-21015.556 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=15.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.563 E(kin)=14.378 temperature=1.004 | | Etotal =14.557 grad(E)=0.261 E(BOND)=22.877 E(ANGL)=11.211 | | E(DIHE)=2.149 E(IMPR)=6.946 E(VDW )=18.745 E(ELEC)=34.321 | | E(HARM)=0.000 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=1.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14872.690 E(kin)=1100.731 temperature=76.836 | | Etotal =-15973.421 grad(E)=14.374 E(BOND)=813.123 E(ANGL)=455.807 | | E(DIHE)=2253.395 E(IMPR)=126.136 E(VDW )=1308.790 E(ELEC)=-20951.514 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=15.536 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.667 E(kin)=29.468 temperature=2.057 | | Etotal =104.117 grad(E)=0.456 E(BOND)=28.867 E(ANGL)=21.803 | | E(DIHE)=3.829 E(IMPR)=8.936 E(VDW )=29.671 E(ELEC)=78.524 | | E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=1.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14999.898 E(kin)=1092.101 temperature=76.234 | | Etotal =-16091.998 grad(E)=13.660 E(BOND)=824.144 E(ANGL)=428.159 | | E(DIHE)=2244.968 E(IMPR)=127.343 E(VDW )=1384.589 E(ELEC)=-21120.195 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=14.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14990.170 E(kin)=1077.049 temperature=75.183 | | Etotal =-16067.219 grad(E)=14.001 E(BOND)=804.739 E(ANGL)=439.171 | | E(DIHE)=2250.280 E(IMPR)=127.262 E(VDW )=1412.119 E(ELEC)=-21121.836 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=15.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.364 E(kin)=10.632 temperature=0.742 | | Etotal =13.869 grad(E)=0.196 E(BOND)=17.903 E(ANGL)=9.053 | | E(DIHE)=2.642 E(IMPR)=4.542 E(VDW )=15.019 E(ELEC)=22.515 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=0.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14911.850 E(kin)=1092.837 temperature=76.285 | | Etotal =-16004.687 grad(E)=14.250 E(BOND)=810.328 E(ANGL)=450.261 | | E(DIHE)=2252.357 E(IMPR)=126.511 E(VDW )=1343.233 E(ELEC)=-21008.288 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=15.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.442 E(kin)=27.225 temperature=1.900 | | Etotal =96.157 grad(E)=0.427 E(BOND)=26.038 E(ANGL)=20.143 | | E(DIHE)=3.776 E(IMPR)=7.771 E(VDW )=55.089 E(ELEC)=103.567 | | E(HARM)=0.000 E(CDIH)=0.996 E(NCS )=0.000 E(NOE )=1.417 | | 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 635118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14962.507 E(kin)=1060.050 temperature=73.997 | | Etotal =-16022.557 grad(E)=14.324 E(BOND)=837.272 E(ANGL)=478.529 | | E(DIHE)=2243.252 E(IMPR)=120.558 E(VDW )=1324.244 E(ELEC)=-21046.955 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=15.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14980.280 E(kin)=1069.655 temperature=74.667 | | Etotal =-16049.935 grad(E)=14.036 E(BOND)=800.476 E(ANGL)=450.085 | | E(DIHE)=2246.429 E(IMPR)=127.727 E(VDW )=1329.712 E(ELEC)=-21024.483 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=15.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.788 E(kin)=7.534 temperature=0.526 | | Etotal =14.326 grad(E)=0.152 E(BOND)=17.511 E(ANGL)=9.664 | | E(DIHE)=2.608 E(IMPR)=3.307 E(VDW )=17.906 E(ELEC)=27.969 | | E(HARM)=0.000 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=1.016 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14928.958 E(kin)=1087.042 temperature=75.881 | | Etotal =-16015.999 grad(E)=14.196 E(BOND)=807.865 E(ANGL)=450.217 | | E(DIHE)=2250.875 E(IMPR)=126.815 E(VDW )=1339.853 E(ELEC)=-21012.337 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=15.456 | | 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 200 steps ----------------------- | E(kin)+E(total)=106.129 E(kin)=25.901 temperature=1.808 | | Etotal =85.848 grad(E)=0.389 E(BOND)=24.563 E(ANGL)=18.101 | | E(DIHE)=4.357 E(IMPR)=6.950 E(VDW )=48.893 E(ELEC)=91.046 | | E(HARM)=0.000 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=1.347 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 velocity [A/ps] : -0.00882 0.00456 0.00714 ang. mom. [amu A/ps] : -6405.37839 28602.44125 -10416.71838 kin. ener. [Kcal/mol] : 0.04299 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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)=-15309.310 E(kin)=713.247 temperature=49.788 | | Etotal =-16022.557 grad(E)=14.324 E(BOND)=837.272 E(ANGL)=478.529 | | E(DIHE)=2243.252 E(IMPR)=120.558 E(VDW )=1324.244 E(ELEC)=-21046.955 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=15.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15709.749 E(kin)=741.795 temperature=51.781 | | Etotal =-16451.544 grad(E)=11.405 E(BOND)=742.023 E(ANGL)=369.124 | | E(DIHE)=2239.382 E(IMPR)=108.188 E(VDW )=1387.831 E(ELEC)=-21315.498 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=13.539 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15558.423 E(kin)=765.231 temperature=53.417 | | Etotal =-16323.654 grad(E)=12.162 E(BOND)=731.920 E(ANGL)=393.001 | | E(DIHE)=2242.524 E(IMPR)=112.435 E(VDW )=1317.689 E(ELEC)=-21139.522 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=14.010 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.383 E(kin)=26.601 temperature=1.857 | | Etotal =102.185 grad(E)=0.606 E(BOND)=25.135 E(ANGL)=22.395 | | E(DIHE)=2.638 E(IMPR)=4.223 E(VDW )=27.348 E(ELEC)=86.629 | | E(HARM)=0.000 E(CDIH)=0.720 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 | ------------------------------------------------------------------------------- NBONDS: found 636337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15755.152 E(kin)=716.442 temperature=50.011 | | Etotal =-16471.594 grad(E)=11.311 E(BOND)=741.732 E(ANGL)=357.343 | | E(DIHE)=2243.752 E(IMPR)=102.156 E(VDW )=1429.864 E(ELEC)=-21365.560 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=14.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15743.937 E(kin)=721.105 temperature=50.337 | | Etotal =-16465.043 grad(E)=11.470 E(BOND)=717.934 E(ANGL)=368.094 | | E(DIHE)=2242.670 E(IMPR)=107.649 E(VDW )=1444.488 E(ELEC)=-21365.077 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=14.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.576 E(kin)=9.634 temperature=0.673 | | Etotal =12.317 grad(E)=0.238 E(BOND)=21.186 E(ANGL)=8.638 | | E(DIHE)=2.219 E(IMPR)=2.793 E(VDW )=18.694 E(ELEC)=31.754 | | E(HARM)=0.000 E(CDIH)=0.618 E(NCS )=0.000 E(NOE )=0.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15651.180 E(kin)=743.168 temperature=51.877 | | Etotal =-16394.348 grad(E)=11.816 E(BOND)=724.927 E(ANGL)=380.548 | | E(DIHE)=2242.597 E(IMPR)=110.042 E(VDW )=1381.088 E(ELEC)=-21252.300 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=14.400 | | 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 100 steps ----------------------- | E(kin)+E(total)=126.688 E(kin)=29.782 temperature=2.079 | | Etotal =101.461 grad(E)=0.576 E(BOND)=24.273 E(ANGL)=21.051 | | E(DIHE)=2.438 E(IMPR)=4.306 E(VDW )=67.588 E(ELEC)=130.289 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=1.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15744.007 E(kin)=718.447 temperature=50.151 | | Etotal =-16462.454 grad(E)=11.373 E(BOND)=722.081 E(ANGL)=362.988 | | E(DIHE)=2250.711 E(IMPR)=105.210 E(VDW )=1398.669 E(ELEC)=-21320.077 | | E(HARM)=0.000 E(CDIH)=6.608 E(NCS )=0.000 E(NOE )=11.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15746.768 E(kin)=715.020 temperature=49.912 | | Etotal =-16461.788 grad(E)=11.456 E(BOND)=713.755 E(ANGL)=362.719 | | E(DIHE)=2249.489 E(IMPR)=105.766 E(VDW )=1418.074 E(ELEC)=-21330.130 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=13.945 | | 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)=5.231 E(kin)=6.828 temperature=0.477 | | Etotal =7.902 grad(E)=0.127 E(BOND)=21.490 E(ANGL)=6.651 | | E(DIHE)=2.163 E(IMPR)=3.077 E(VDW )=14.362 E(ELEC)=23.675 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=1.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15683.043 E(kin)=733.785 temperature=51.222 | | Etotal =-16416.828 grad(E)=11.696 E(BOND)=721.203 E(ANGL)=374.605 | | E(DIHE)=2244.894 E(IMPR)=108.616 E(VDW )=1393.417 E(ELEC)=-21278.243 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=14.248 | | 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 150 steps ----------------------- | E(kin)+E(total)=112.869 E(kin)=27.981 temperature=1.953 | | Etotal =88.851 grad(E)=0.505 E(BOND)=23.968 E(ANGL)=19.515 | | E(DIHE)=4.010 E(IMPR)=4.425 E(VDW )=58.465 E(ELEC)=113.357 | | E(HARM)=0.000 E(CDIH)=0.833 E(NCS )=0.000 E(NOE )=1.347 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15721.876 E(kin)=702.585 temperature=49.044 | | Etotal =-16424.461 grad(E)=11.733 E(BOND)=746.474 E(ANGL)=383.551 | | E(DIHE)=2243.375 E(IMPR)=109.390 E(VDW )=1412.028 E(ELEC)=-21338.794 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=16.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15737.969 E(kin)=713.408 temperature=49.799 | | Etotal =-16451.377 grad(E)=11.502 E(BOND)=714.338 E(ANGL)=370.051 | | E(DIHE)=2248.196 E(IMPR)=108.550 E(VDW )=1389.803 E(ELEC)=-21300.281 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=13.780 | | 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)=5.191 E(kin)=5.383 temperature=0.376 | | Etotal =9.268 grad(E)=0.107 E(BOND)=21.684 E(ANGL)=7.329 | | E(DIHE)=2.353 E(IMPR)=2.658 E(VDW )=10.583 E(ELEC)=21.884 | | E(HARM)=0.000 E(CDIH)=1.036 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15696.774 E(kin)=728.691 temperature=50.866 | | Etotal =-16425.466 grad(E)=11.648 E(BOND)=719.487 E(ANGL)=373.467 | | E(DIHE)=2245.720 E(IMPR)=108.600 E(VDW )=1392.513 E(ELEC)=-21283.752 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=14.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.633 E(kin)=25.929 temperature=1.810 | | Etotal =78.525 grad(E)=0.449 E(BOND)=23.606 E(ANGL)=17.405 | | E(DIHE)=3.935 E(IMPR)=4.056 E(VDW )=50.932 E(ELEC)=99.238 | | E(HARM)=0.000 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=1.417 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 velocity [A/ps] : -0.00531 0.00032 -0.01595 ang. mom. [amu A/ps] : -32917.93018 21369.65774 3909.72490 kin. ener. [Kcal/mol] : 0.08117 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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)=-16065.592 E(kin)=358.869 temperature=25.051 | | Etotal =-16424.461 grad(E)=11.733 E(BOND)=746.474 E(ANGL)=383.551 | | E(DIHE)=2243.375 E(IMPR)=109.390 E(VDW )=1412.028 E(ELEC)=-21338.794 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=16.324 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16465.634 E(kin)=376.233 temperature=26.263 | | Etotal =-16841.867 grad(E)=7.897 E(BOND)=636.728 E(ANGL)=281.653 | | E(DIHE)=2241.578 E(IMPR)=81.940 E(VDW )=1442.771 E(ELEC)=-21543.728 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=13.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16321.958 E(kin)=406.714 temperature=28.391 | | Etotal =-16728.671 grad(E)=8.781 E(BOND)=642.389 E(ANGL)=304.080 | | E(DIHE)=2242.520 E(IMPR)=91.028 E(VDW )=1407.675 E(ELEC)=-21433.827 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=14.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.397 E(kin)=27.607 temperature=1.927 | | Etotal =98.794 grad(E)=0.726 E(BOND)=21.408 E(ANGL)=19.612 | | E(DIHE)=2.352 E(IMPR)=5.753 E(VDW )=13.780 E(ELEC)=69.879 | | E(HARM)=0.000 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=1.320 | | 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 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16511.309 E(kin)=362.409 temperature=25.298 | | Etotal =-16873.718 grad(E)=7.657 E(BOND)=639.261 E(ANGL)=277.299 | | E(DIHE)=2241.696 E(IMPR)=87.466 E(VDW )=1499.615 E(ELEC)=-21635.569 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=12.690 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16494.501 E(kin)=363.327 temperature=25.362 | | Etotal =-16857.828 grad(E)=7.906 E(BOND)=627.488 E(ANGL)=283.666 | | E(DIHE)=2243.116 E(IMPR)=84.861 E(VDW )=1482.085 E(ELEC)=-21596.171 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=13.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.862 E(kin)=6.942 temperature=0.485 | | Etotal =11.596 grad(E)=0.235 E(BOND)=15.478 E(ANGL)=5.499 | | E(DIHE)=1.436 E(IMPR)=2.491 E(VDW )=17.714 E(ELEC)=32.936 | | E(HARM)=0.000 E(CDIH)=0.444 E(NCS )=0.000 E(NOE )=0.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16408.229 E(kin)=385.020 temperature=26.876 | | Etotal =-16793.250 grad(E)=8.344 E(BOND)=634.938 E(ANGL)=293.873 | | E(DIHE)=2242.818 E(IMPR)=87.944 E(VDW )=1444.880 E(ELEC)=-21514.999 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=14.016 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.991 E(kin)=29.594 temperature=2.066 | | Etotal =95.487 grad(E)=0.695 E(BOND)=20.111 E(ANGL)=17.653 | | E(DIHE)=1.971 E(IMPR)=5.400 E(VDW )=40.448 E(ELEC)=97.841 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=1.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16508.417 E(kin)=368.057 temperature=25.692 | | Etotal =-16876.474 grad(E)=7.568 E(BOND)=632.487 E(ANGL)=277.091 | | E(DIHE)=2238.102 E(IMPR)=86.866 E(VDW )=1458.484 E(ELEC)=-21588.125 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=14.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16511.956 E(kin)=357.927 temperature=24.985 | | Etotal =-16869.883 grad(E)=7.811 E(BOND)=625.669 E(ANGL)=284.318 | | E(DIHE)=2239.644 E(IMPR)=86.785 E(VDW )=1488.261 E(ELEC)=-21611.794 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=13.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.684 E(kin)=6.022 temperature=0.420 | | Etotal =6.254 grad(E)=0.198 E(BOND)=13.907 E(ANGL)=4.600 | | E(DIHE)=1.461 E(IMPR)=2.036 E(VDW )=13.884 E(ELEC)=19.202 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=0.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16442.805 E(kin)=375.989 temperature=26.246 | | Etotal =-16818.794 grad(E)=8.166 E(BOND)=631.849 E(ANGL)=290.688 | | E(DIHE)=2241.760 E(IMPR)=87.558 E(VDW )=1459.340 E(ELEC)=-21547.264 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=13.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.964 E(kin)=27.551 temperature=1.923 | | Etotal =86.003 grad(E)=0.631 E(BOND)=18.793 E(ANGL)=15.333 | | E(DIHE)=2.354 E(IMPR)=4.596 E(VDW )=39.663 E(ELEC)=92.665 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=1.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16487.432 E(kin)=347.266 temperature=24.241 | | Etotal =-16834.697 grad(E)=8.240 E(BOND)=635.676 E(ANGL)=308.754 | | E(DIHE)=2241.017 E(IMPR)=86.087 E(VDW )=1438.385 E(ELEC)=-21562.139 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=13.453 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16505.667 E(kin)=355.405 temperature=24.809 | | Etotal =-16861.071 grad(E)=7.843 E(BOND)=625.329 E(ANGL)=289.538 | | E(DIHE)=2238.674 E(IMPR)=87.981 E(VDW )=1444.500 E(ELEC)=-21564.077 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=12.954 | | 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)=7.271 E(kin)=5.370 temperature=0.375 | | Etotal =10.995 grad(E)=0.153 E(BOND)=14.180 E(ANGL)=6.144 | | E(DIHE)=1.561 E(IMPR)=2.148 E(VDW )=6.301 E(ELEC)=16.723 | | E(HARM)=0.000 E(CDIH)=0.522 E(NCS )=0.000 E(NOE )=0.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16458.520 E(kin)=370.843 temperature=25.887 | | Etotal =-16829.363 grad(E)=8.085 E(BOND)=630.219 E(ANGL)=290.401 | | E(DIHE)=2240.988 E(IMPR)=87.664 E(VDW )=1455.630 E(ELEC)=-21551.468 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=13.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.945 E(kin)=25.612 temperature=1.788 | | Etotal =76.895 grad(E)=0.569 E(BOND)=17.976 E(ANGL)=13.638 | | E(DIHE)=2.560 E(IMPR)=4.127 E(VDW )=35.087 E(ELEC)=81.013 | | E(HARM)=0.000 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=1.049 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.97101 15.19244 -22.49072 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= 14418 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16834.697 grad(E)=8.240 E(BOND)=635.676 E(ANGL)=308.754 | | E(DIHE)=2241.017 E(IMPR)=86.087 E(VDW )=1438.385 E(ELEC)=-21562.139 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=13.453 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16842.776 grad(E)=7.919 E(BOND)=631.850 E(ANGL)=305.292 | | E(DIHE)=2241.002 E(IMPR)=85.191 E(VDW )=1438.300 E(ELEC)=-21561.873 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=13.444 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16900.919 grad(E)=5.430 E(BOND)=602.488 E(ANGL)=280.030 | | E(DIHE)=2240.911 E(IMPR)=80.528 E(VDW )=1437.628 E(ELEC)=-21559.487 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=13.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16939.641 grad(E)=5.358 E(BOND)=573.358 E(ANGL)=261.410 | | E(DIHE)=2240.927 E(IMPR)=86.780 E(VDW )=1436.852 E(ELEC)=-21555.400 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=13.250 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16947.989 grad(E)=8.255 E(BOND)=553.229 E(ANGL)=256.981 | | E(DIHE)=2240.994 E(IMPR)=101.483 E(VDW )=1436.088 E(ELEC)=-21552.811 | | E(HARM)=0.000 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=13.064 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16964.134 grad(E)=3.875 E(BOND)=559.398 E(ANGL)=257.570 | | E(DIHE)=2240.924 E(IMPR)=79.379 E(VDW )=1436.366 E(ELEC)=-21553.973 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=13.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16984.620 grad(E)=2.634 E(BOND)=548.967 E(ANGL)=251.945 | | E(DIHE)=2240.889 E(IMPR)=76.112 E(VDW )=1435.860 E(ELEC)=-21554.477 | | E(HARM)=0.000 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=13.051 | | 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-16996.128 grad(E)=3.098 E(BOND)=542.347 E(ANGL)=247.124 | | E(DIHE)=2240.944 E(IMPR)=77.399 E(VDW )=1435.297 E(ELEC)=-21555.230 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=12.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16995.745 grad(E)=6.286 E(BOND)=541.229 E(ANGL)=243.029 | | E(DIHE)=2240.999 E(IMPR)=89.180 E(VDW )=1433.798 E(ELEC)=-21559.810 | | E(HARM)=0.000 E(CDIH)=3.040 E(NCS )=0.000 E(NOE )=12.791 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-17006.250 grad(E)=2.696 E(BOND)=540.434 E(ANGL)=244.152 | | E(DIHE)=2240.928 E(IMPR)=75.332 E(VDW )=1434.502 E(ELEC)=-21557.495 | | E(HARM)=0.000 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=12.852 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-17016.949 grad(E)=1.965 E(BOND)=538.439 E(ANGL)=241.357 | | E(DIHE)=2240.976 E(IMPR)=73.753 E(VDW )=1433.195 E(ELEC)=-21560.525 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=12.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17018.929 grad(E)=2.731 E(BOND)=538.327 E(ANGL)=240.296 | | E(DIHE)=2241.049 E(IMPR)=75.637 E(VDW )=1432.393 E(ELEC)=-21562.504 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=12.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17033.759 grad(E)=2.335 E(BOND)=536.732 E(ANGL)=237.171 | | E(DIHE)=2241.171 E(IMPR)=73.246 E(VDW )=1429.844 E(ELEC)=-21567.906 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=12.765 | | E(COUP)=0.000 E(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 =-17034.199 grad(E)=2.757 E(BOND)=537.090 E(ANGL)=236.943 | | E(DIHE)=2241.218 E(IMPR)=74.171 E(VDW )=1429.372 E(ELEC)=-21569.006 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=12.764 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17044.395 grad(E)=3.224 E(BOND)=537.194 E(ANGL)=235.403 | | E(DIHE)=2241.452 E(IMPR)=74.859 E(VDW )=1426.367 E(ELEC)=-21575.863 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=12.782 | | 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= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17045.661 grad(E)=2.320 E(BOND)=536.365 E(ANGL)=235.245 | | E(DIHE)=2241.376 E(IMPR)=72.345 E(VDW )=1427.045 E(ELEC)=-21574.163 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=12.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17056.846 grad(E)=1.784 E(BOND)=535.921 E(ANGL)=232.972 | | E(DIHE)=2241.656 E(IMPR)=70.805 E(VDW )=1425.181 E(ELEC)=-21579.490 | | E(HARM)=0.000 E(CDIH)=3.328 E(NCS )=0.000 E(NOE )=12.782 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17058.714 grad(E)=2.497 E(BOND)=537.098 E(ANGL)=232.376 | | E(DIHE)=2241.902 E(IMPR)=72.313 E(VDW )=1424.183 E(ELEC)=-21582.714 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=12.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17073.569 grad(E)=2.286 E(BOND)=539.440 E(ANGL)=229.074 | | E(DIHE)=2242.044 E(IMPR)=72.511 E(VDW )=1421.169 E(ELEC)=-21593.836 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=12.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17073.858 grad(E)=2.622 E(BOND)=540.362 E(ANGL)=228.968 | | E(DIHE)=2242.083 E(IMPR)=73.541 E(VDW )=1420.764 E(ELEC)=-21595.609 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=12.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17078.269 grad(E)=4.676 E(BOND)=544.695 E(ANGL)=227.672 | | E(DIHE)=2241.919 E(IMPR)=81.851 E(VDW )=1418.184 E(ELEC)=-21608.620 | | E(HARM)=0.000 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=12.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17082.723 grad(E)=2.512 E(BOND)=541.730 E(ANGL)=227.616 | | E(DIHE)=2241.952 E(IMPR)=74.104 E(VDW )=1419.100 E(ELEC)=-21603.241 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=12.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17092.873 grad(E)=1.415 E(BOND)=542.471 E(ANGL)=226.444 | | E(DIHE)=2241.926 E(IMPR)=71.805 E(VDW )=1417.870 E(ELEC)=-21609.491 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=12.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17093.537 grad(E)=1.690 E(BOND)=543.653 E(ANGL)=226.467 | | E(DIHE)=2241.931 E(IMPR)=72.238 E(VDW )=1417.557 E(ELEC)=-21611.541 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=12.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17099.757 grad(E)=1.373 E(BOND)=542.381 E(ANGL)=225.573 | | E(DIHE)=2241.569 E(IMPR)=71.395 E(VDW )=1416.920 E(ELEC)=-21613.880 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=12.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17100.250 grad(E)=1.775 E(BOND)=542.483 E(ANGL)=225.583 | | E(DIHE)=2241.446 E(IMPR)=71.911 E(VDW )=1416.730 E(ELEC)=-21614.746 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=12.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17105.555 grad(E)=2.522 E(BOND)=541.572 E(ANGL)=225.514 | | E(DIHE)=2240.851 E(IMPR)=72.889 E(VDW )=1415.837 E(ELEC)=-21618.622 | | E(HARM)=0.000 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=12.941 | | 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= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-17105.799 grad(E)=2.062 E(BOND)=541.528 E(ANGL)=225.399 | | E(DIHE)=2240.948 E(IMPR)=71.924 E(VDW )=1415.965 E(ELEC)=-21617.953 | | E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=12.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17112.902 grad(E)=1.524 E(BOND)=540.463 E(ANGL)=225.288 | | E(DIHE)=2240.611 E(IMPR)=71.020 E(VDW )=1415.265 E(ELEC)=-21621.856 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=12.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17113.503 grad(E)=1.959 E(BOND)=540.608 E(ANGL)=225.611 | | E(DIHE)=2240.492 E(IMPR)=71.796 E(VDW )=1415.067 E(ELEC)=-21623.366 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=12.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17117.957 grad(E)=2.607 E(BOND)=539.926 E(ANGL)=225.975 | | E(DIHE)=2240.294 E(IMPR)=73.473 E(VDW )=1414.786 E(ELEC)=-21628.551 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=12.816 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17118.611 grad(E)=1.850 E(BOND)=539.762 E(ANGL)=225.693 | | E(DIHE)=2240.337 E(IMPR)=71.796 E(VDW )=1414.816 E(ELEC)=-21627.186 | | E(HARM)=0.000 E(CDIH)=3.336 E(NCS )=0.000 E(NOE )=12.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17123.276 grad(E)=1.375 E(BOND)=538.803 E(ANGL)=225.015 | | E(DIHE)=2240.209 E(IMPR)=71.590 E(VDW )=1415.108 E(ELEC)=-21630.079 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=12.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17123.279 grad(E)=1.405 E(BOND)=538.807 E(ANGL)=225.013 | | E(DIHE)=2240.207 E(IMPR)=71.644 E(VDW )=1415.117 E(ELEC)=-21630.143 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=12.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17126.949 grad(E)=1.072 E(BOND)=537.842 E(ANGL)=224.085 | | E(DIHE)=2239.950 E(IMPR)=71.278 E(VDW )=1415.538 E(ELEC)=-21631.691 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=12.703 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17127.519 grad(E)=1.484 E(BOND)=537.678 E(ANGL)=223.811 | | E(DIHE)=2239.817 E(IMPR)=71.899 E(VDW )=1415.817 E(ELEC)=-21632.584 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=12.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17131.241 grad(E)=2.086 E(BOND)=537.145 E(ANGL)=223.049 | | E(DIHE)=2239.613 E(IMPR)=73.110 E(VDW )=1416.686 E(ELEC)=-21636.864 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=12.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17131.298 grad(E)=1.853 E(BOND)=537.135 E(ANGL)=223.080 | | E(DIHE)=2239.633 E(IMPR)=72.653 E(VDW )=1416.581 E(ELEC)=-21636.400 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=12.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17136.636 grad(E)=1.145 E(BOND)=537.322 E(ANGL)=223.001 | | E(DIHE)=2239.568 E(IMPR)=71.536 E(VDW )=1417.531 E(ELEC)=-21641.596 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=12.619 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17137.732 grad(E)=1.451 E(BOND)=538.221 E(ANGL)=223.517 | | E(DIHE)=2239.550 E(IMPR)=71.896 E(VDW )=1418.304 E(ELEC)=-21645.227 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=12.611 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17142.543 grad(E)=1.386 E(BOND)=538.754 E(ANGL)=223.817 | | E(DIHE)=2239.503 E(IMPR)=71.732 E(VDW )=1419.718 E(ELEC)=-21652.059 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=12.602 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17142.784 grad(E)=1.727 E(BOND)=539.208 E(ANGL)=224.083 | | E(DIHE)=2239.506 E(IMPR)=72.236 E(VDW )=1420.152 E(ELEC)=-21653.964 | | E(HARM)=0.000 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=12.602 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17146.200 grad(E)=2.044 E(BOND)=541.300 E(ANGL)=224.642 | | E(DIHE)=2239.250 E(IMPR)=72.653 E(VDW )=1422.208 E(ELEC)=-21662.207 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=12.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17146.600 grad(E)=1.487 E(BOND)=540.533 E(ANGL)=224.360 | | E(DIHE)=2239.307 E(IMPR)=71.765 E(VDW )=1421.672 E(ELEC)=-21660.197 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=12.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17150.088 grad(E)=1.222 E(BOND)=540.837 E(ANGL)=223.442 | | E(DIHE)=2239.133 E(IMPR)=71.709 E(VDW )=1422.644 E(ELEC)=-21663.691 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=12.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17150.282 grad(E)=1.522 E(BOND)=541.126 E(ANGL)=223.281 | | E(DIHE)=2239.096 E(IMPR)=72.178 E(VDW )=1422.956 E(ELEC)=-21664.728 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=12.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17153.301 grad(E)=1.589 E(BOND)=541.787 E(ANGL)=222.004 | | E(DIHE)=2238.988 E(IMPR)=72.316 E(VDW )=1424.288 E(ELEC)=-21668.318 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=12.406 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17153.402 grad(E)=1.325 E(BOND)=541.560 E(ANGL)=222.123 | | E(DIHE)=2239.002 E(IMPR)=71.956 E(VDW )=1424.072 E(ELEC)=-21667.773 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=12.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17156.417 grad(E)=0.929 E(BOND)=541.727 E(ANGL)=221.528 | | E(DIHE)=2238.888 E(IMPR)=71.457 E(VDW )=1424.930 E(ELEC)=-21670.526 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=12.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17156.685 grad(E)=1.184 E(BOND)=542.032 E(ANGL)=221.436 | | E(DIHE)=2238.863 E(IMPR)=71.754 E(VDW )=1425.298 E(ELEC)=-21671.620 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=12.336 | | E(COUP)=0.000 E(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 =-17160.052 grad(E)=0.974 E(BOND)=541.923 E(ANGL)=221.006 | | E(DIHE)=2238.890 E(IMPR)=71.679 E(VDW )=1426.264 E(ELEC)=-21675.343 | | E(HARM)=0.000 E(CDIH)=3.241 E(NCS )=0.000 E(NOE )=12.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17160.327 grad(E)=1.266 E(BOND)=542.192 E(ANGL)=221.041 | | E(DIHE)=2238.917 E(IMPR)=72.080 E(VDW )=1426.660 E(ELEC)=-21676.747 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=12.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17162.668 grad(E)=1.922 E(BOND)=541.788 E(ANGL)=220.816 | | E(DIHE)=2239.228 E(IMPR)=72.954 E(VDW )=1427.779 E(ELEC)=-21680.802 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=12.267 | | 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= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-17163.010 grad(E)=1.379 E(BOND)=541.705 E(ANGL)=220.753 | | E(DIHE)=2239.141 E(IMPR)=72.113 E(VDW )=1427.462 E(ELEC)=-21679.739 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=12.267 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17166.093 grad(E)=0.920 E(BOND)=540.547 E(ANGL)=219.933 | | E(DIHE)=2239.333 E(IMPR)=71.560 E(VDW )=1428.221 E(ELEC)=-21681.254 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=12.280 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17166.162 grad(E)=1.055 E(BOND)=540.476 E(ANGL)=219.887 | | E(DIHE)=2239.372 E(IMPR)=71.678 E(VDW )=1428.367 E(ELEC)=-21681.517 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=12.282 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17168.403 grad(E)=0.917 E(BOND)=539.294 E(ANGL)=219.240 | | E(DIHE)=2239.480 E(IMPR)=71.347 E(VDW )=1428.986 E(ELEC)=-21682.294 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=12.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-17168.524 grad(E)=1.143 E(BOND)=539.092 E(ANGL)=219.148 | | E(DIHE)=2239.516 E(IMPR)=71.520 E(VDW )=1429.179 E(ELEC)=-21682.520 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=12.282 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-17169.502 grad(E)=1.687 E(BOND)=538.906 E(ANGL)=218.831 | | E(DIHE)=2239.534 E(IMPR)=71.951 E(VDW )=1430.310 E(ELEC)=-21684.500 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=12.266 | | 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= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17170.013 grad(E)=0.976 E(BOND)=538.825 E(ANGL)=218.851 | | E(DIHE)=2239.523 E(IMPR)=71.188 E(VDW )=1429.879 E(ELEC)=-21683.770 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=12.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17171.626 grad(E)=0.728 E(BOND)=539.068 E(ANGL)=218.660 | | E(DIHE)=2239.443 E(IMPR)=70.895 E(VDW )=1430.433 E(ELEC)=-21685.548 | | E(HARM)=0.000 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=12.259 | | 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17172.122 grad(E)=1.072 E(BOND)=539.576 E(ANGL)=218.663 | | E(DIHE)=2239.378 E(IMPR)=71.133 E(VDW )=1430.979 E(ELEC)=-21687.220 | | E(HARM)=0.000 E(CDIH)=3.119 E(NCS )=0.000 E(NOE )=12.250 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17173.822 grad(E)=1.388 E(BOND)=540.797 E(ANGL)=218.649 | | E(DIHE)=2239.345 E(IMPR)=71.244 E(VDW )=1432.054 E(ELEC)=-21691.264 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=12.270 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17173.889 grad(E)=1.151 E(BOND)=540.539 E(ANGL)=218.611 | | E(DIHE)=2239.348 E(IMPR)=70.997 E(VDW )=1431.873 E(ELEC)=-21690.609 | | E(HARM)=0.000 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=12.266 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17176.018 grad(E)=0.846 E(BOND)=541.271 E(ANGL)=218.167 | | E(DIHE)=2239.432 E(IMPR)=70.543 E(VDW )=1432.777 E(ELEC)=-21693.612 | | E(HARM)=0.000 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=12.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17176.112 grad(E)=1.022 E(BOND)=541.572 E(ANGL)=218.129 | | E(DIHE)=2239.458 E(IMPR)=70.671 E(VDW )=1433.024 E(ELEC)=-21694.387 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=12.332 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17177.912 grad(E)=1.038 E(BOND)=541.771 E(ANGL)=217.119 | | E(DIHE)=2239.445 E(IMPR)=70.688 E(VDW )=1434.118 E(ELEC)=-21696.543 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=12.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17177.913 grad(E)=1.062 E(BOND)=541.784 E(ANGL)=217.101 | | E(DIHE)=2239.445 E(IMPR)=70.713 E(VDW )=1434.145 E(ELEC)=-21696.594 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=12.407 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17179.573 grad(E)=0.982 E(BOND)=542.388 E(ANGL)=216.409 | | E(DIHE)=2239.303 E(IMPR)=70.746 E(VDW )=1435.374 E(ELEC)=-21699.373 | | E(HARM)=0.000 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=12.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17179.583 grad(E)=0.908 E(BOND)=542.313 E(ANGL)=216.440 | | E(DIHE)=2239.313 E(IMPR)=70.669 E(VDW )=1435.282 E(ELEC)=-21699.172 | | E(HARM)=0.000 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=12.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17181.312 grad(E)=0.687 E(BOND)=542.773 E(ANGL)=216.256 | | E(DIHE)=2239.274 E(IMPR)=70.480 E(VDW )=1436.030 E(ELEC)=-21701.698 | | E(HARM)=0.000 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=12.502 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17181.643 grad(E)=0.974 E(BOND)=543.320 E(ANGL)=216.289 | | E(DIHE)=2239.258 E(IMPR)=70.739 E(VDW )=1436.557 E(ELEC)=-21703.389 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=12.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17182.574 grad(E)=1.749 E(BOND)=543.899 E(ANGL)=216.515 | | E(DIHE)=2239.099 E(IMPR)=71.508 E(VDW )=1437.932 E(ELEC)=-21707.093 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=12.567 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17182.974 grad(E)=1.075 E(BOND)=543.572 E(ANGL)=216.353 | | E(DIHE)=2239.152 E(IMPR)=70.735 E(VDW )=1437.430 E(ELEC)=-21705.783 | | E(HARM)=0.000 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=12.551 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17184.565 grad(E)=0.688 E(BOND)=543.371 E(ANGL)=216.485 | | E(DIHE)=2238.955 E(IMPR)=70.310 E(VDW )=1438.358 E(ELEC)=-21707.618 | | E(HARM)=0.000 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=12.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17184.629 grad(E)=0.813 E(BOND)=543.406 E(ANGL)=216.566 | | E(DIHE)=2238.911 E(IMPR)=70.381 E(VDW )=1438.594 E(ELEC)=-21708.064 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=12.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17186.030 grad(E)=0.617 E(BOND)=542.417 E(ANGL)=216.273 | | E(DIHE)=2238.781 E(IMPR)=70.116 E(VDW )=1439.336 E(ELEC)=-21708.540 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=12.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-17186.434 grad(E)=0.915 E(BOND)=541.791 E(ANGL)=216.186 | | E(DIHE)=2238.676 E(IMPR)=70.242 E(VDW )=1440.029 E(ELEC)=-21708.964 | | E(HARM)=0.000 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=12.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17187.428 grad(E)=1.351 E(BOND)=541.121 E(ANGL)=216.357 | | E(DIHE)=2238.584 E(IMPR)=70.757 E(VDW )=1441.507 E(ELEC)=-21711.422 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=12.621 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17187.680 grad(E)=0.889 E(BOND)=541.230 E(ANGL)=216.243 | | E(DIHE)=2238.608 E(IMPR)=70.218 E(VDW )=1441.037 E(ELEC)=-21710.663 | | E(HARM)=0.000 E(CDIH)=3.029 E(NCS )=0.000 E(NOE )=12.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17189.072 grad(E)=0.670 E(BOND)=541.391 E(ANGL)=216.576 | | E(DIHE)=2238.626 E(IMPR)=69.987 E(VDW )=1442.065 E(ELEC)=-21713.376 | | E(HARM)=0.000 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=12.608 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17189.123 grad(E)=0.798 E(BOND)=541.503 E(ANGL)=216.702 | | E(DIHE)=2238.633 E(IMPR)=70.067 E(VDW )=1442.309 E(ELEC)=-21713.999 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=12.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17190.179 grad(E)=0.932 E(BOND)=541.784 E(ANGL)=217.080 | | E(DIHE)=2238.540 E(IMPR)=70.106 E(VDW )=1443.497 E(ELEC)=-21716.758 | | E(HARM)=0.000 E(CDIH)=2.996 E(NCS )=0.000 E(NOE )=12.576 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17190.189 grad(E)=0.851 E(BOND)=541.742 E(ANGL)=217.035 | | E(DIHE)=2238.547 E(IMPR)=70.038 E(VDW )=1443.394 E(ELEC)=-21716.524 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=12.579 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17191.386 grad(E)=0.715 E(BOND)=541.640 E(ANGL)=216.897 | | E(DIHE)=2238.410 E(IMPR)=70.084 E(VDW )=1444.642 E(ELEC)=-21718.505 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=12.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17191.404 grad(E)=0.807 E(BOND)=541.661 E(ANGL)=216.900 | | E(DIHE)=2238.392 E(IMPR)=70.176 E(VDW )=1444.821 E(ELEC)=-21718.783 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=12.521 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17192.787 grad(E)=0.598 E(BOND)=541.376 E(ANGL)=216.468 | | E(DIHE)=2238.377 E(IMPR)=69.828 E(VDW )=1446.158 E(ELEC)=-21720.328 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=12.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17192.892 grad(E)=0.759 E(BOND)=541.379 E(ANGL)=216.389 | | E(DIHE)=2238.380 E(IMPR)=69.888 E(VDW )=1446.654 E(ELEC)=-21720.885 | | E(HARM)=0.000 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=12.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17194.043 grad(E)=1.111 E(BOND)=541.827 E(ANGL)=216.032 | | E(DIHE)=2238.540 E(IMPR)=69.749 E(VDW )=1448.388 E(ELEC)=-21723.838 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=12.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17194.062 grad(E)=0.981 E(BOND)=541.742 E(ANGL)=216.051 | | E(DIHE)=2238.521 E(IMPR)=69.678 E(VDW )=1448.188 E(ELEC)=-21723.504 | | E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=12.337 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17195.125 grad(E)=0.789 E(BOND)=542.653 E(ANGL)=216.047 | | E(DIHE)=2238.593 E(IMPR)=69.466 E(VDW )=1449.789 E(ELEC)=-21726.915 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=12.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17195.134 grad(E)=0.719 E(BOND)=542.559 E(ANGL)=216.035 | | E(DIHE)=2238.586 E(IMPR)=69.422 E(VDW )=1449.654 E(ELEC)=-21726.634 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=12.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17196.044 grad(E)=0.516 E(BOND)=542.745 E(ANGL)=215.936 | | E(DIHE)=2238.533 E(IMPR)=69.494 E(VDW )=1450.584 E(ELEC)=-21728.555 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=12.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-17196.498 grad(E)=0.725 E(BOND)=543.282 E(ANGL)=215.974 | | E(DIHE)=2238.472 E(IMPR)=69.866 E(VDW )=1451.874 E(ELEC)=-21731.165 | | E(HARM)=0.000 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=12.238 | | 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= 95 ------ stepsize= 0.0004 ----------------------- | Etotal =-17197.127 grad(E)=1.303 E(BOND)=543.271 E(ANGL)=215.530 | | E(DIHE)=2238.617 E(IMPR)=70.401 E(VDW )=1454.280 E(ELEC)=-21734.473 | | E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=12.240 | | 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17197.384 grad(E)=0.808 E(BOND)=543.186 E(ANGL)=215.637 | | E(DIHE)=2238.563 E(IMPR)=69.892 E(VDW )=1453.429 E(ELEC)=-21733.318 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=12.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17198.522 grad(E)=0.582 E(BOND)=542.754 E(ANGL)=215.113 | | E(DIHE)=2238.647 E(IMPR)=69.717 E(VDW )=1454.948 E(ELEC)=-21734.963 | | E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=12.254 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17198.622 grad(E)=0.746 E(BOND)=542.685 E(ANGL)=214.974 | | E(DIHE)=2238.685 E(IMPR)=69.806 E(VDW )=1455.559 E(ELEC)=-21735.612 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=12.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17199.769 grad(E)=0.781 E(BOND)=542.387 E(ANGL)=214.900 | | E(DIHE)=2238.642 E(IMPR)=69.814 E(VDW )=1457.342 E(ELEC)=-21738.094 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=12.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17199.778 grad(E)=0.854 E(BOND)=542.382 E(ANGL)=214.909 | | E(DIHE)=2238.640 E(IMPR)=69.872 E(VDW )=1457.518 E(ELEC)=-21738.335 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=12.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17200.746 grad(E)=0.867 E(BOND)=542.409 E(ANGL)=215.344 | | E(DIHE)=2238.530 E(IMPR)=69.810 E(VDW )=1459.513 E(ELEC)=-21741.559 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=12.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17200.773 grad(E)=0.736 E(BOND)=542.371 E(ANGL)=215.259 | | E(DIHE)=2238.544 E(IMPR)=69.721 E(VDW )=1459.229 E(ELEC)=-21741.108 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=12.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17201.741 grad(E)=0.519 E(BOND)=542.299 E(ANGL)=215.527 | | E(DIHE)=2238.559 E(IMPR)=69.396 E(VDW )=1460.576 E(ELEC)=-21743.347 | | E(HARM)=0.000 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=12.367 | | 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= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17201.845 grad(E)=0.676 E(BOND)=542.358 E(ANGL)=215.703 | | E(DIHE)=2238.575 E(IMPR)=69.415 E(VDW )=1461.193 E(ELEC)=-21744.356 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=12.380 | | 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17202.757 grad(E)=0.785 E(BOND)=542.144 E(ANGL)=215.611 | | E(DIHE)=2238.552 E(IMPR)=69.177 E(VDW )=1462.952 E(ELEC)=-21746.509 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=12.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17202.757 grad(E)=0.790 E(BOND)=542.144 E(ANGL)=215.611 | | E(DIHE)=2238.552 E(IMPR)=69.179 E(VDW )=1462.963 E(ELEC)=-21746.522 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=12.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17203.383 grad(E)=0.901 E(BOND)=541.927 E(ANGL)=215.353 | | E(DIHE)=2238.443 E(IMPR)=69.243 E(VDW )=1464.711 E(ELEC)=-21748.368 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=12.444 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17203.451 grad(E)=0.660 E(BOND)=541.944 E(ANGL)=215.390 | | E(DIHE)=2238.467 E(IMPR)=69.077 E(VDW )=1464.291 E(ELEC)=-21747.929 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=12.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17204.207 grad(E)=0.484 E(BOND)=541.730 E(ANGL)=215.160 | | E(DIHE)=2238.389 E(IMPR)=69.086 E(VDW )=1465.184 E(ELEC)=-21749.030 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=12.454 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-17204.554 grad(E)=0.710 E(BOND)=541.690 E(ANGL)=214.991 | | E(DIHE)=2238.298 E(IMPR)=69.316 E(VDW )=1466.340 E(ELEC)=-21750.431 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=12.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17205.114 grad(E)=1.153 E(BOND)=542.224 E(ANGL)=215.287 | | E(DIHE)=2238.160 E(IMPR)=69.585 E(VDW )=1468.384 E(ELEC)=-21754.082 | | E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=12.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17205.293 grad(E)=0.736 E(BOND)=541.986 E(ANGL)=215.144 | | E(DIHE)=2238.204 E(IMPR)=69.253 E(VDW )=1467.704 E(ELEC)=-21752.881 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=12.495 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17206.265 grad(E)=0.488 E(BOND)=542.519 E(ANGL)=215.256 | | E(DIHE)=2238.163 E(IMPR)=68.931 E(VDW )=1469.062 E(ELEC)=-21755.583 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=12.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17206.372 grad(E)=0.625 E(BOND)=542.873 E(ANGL)=215.388 | | E(DIHE)=2238.148 E(IMPR)=68.907 E(VDW )=1469.696 E(ELEC)=-21756.823 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=12.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17207.250 grad(E)=0.677 E(BOND)=543.399 E(ANGL)=215.265 | | E(DIHE)=2238.119 E(IMPR)=68.945 E(VDW )=1470.926 E(ELEC)=-21759.275 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=12.462 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17207.263 grad(E)=0.765 E(BOND)=543.499 E(ANGL)=215.266 | | E(DIHE)=2238.116 E(IMPR)=69.007 E(VDW )=1471.097 E(ELEC)=-21759.611 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=12.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17207.970 grad(E)=0.813 E(BOND)=543.947 E(ANGL)=215.085 | | E(DIHE)=2237.932 E(IMPR)=69.239 E(VDW )=1472.405 E(ELEC)=-21761.911 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=12.426 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17208.001 grad(E)=0.662 E(BOND)=543.841 E(ANGL)=215.095 | | E(DIHE)=2237.963 E(IMPR)=69.105 E(VDW )=1472.179 E(ELEC)=-21761.519 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=12.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17208.746 grad(E)=0.510 E(BOND)=543.691 E(ANGL)=214.859 | | E(DIHE)=2237.864 E(IMPR)=69.081 E(VDW )=1473.062 E(ELEC)=-21762.663 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=12.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17208.857 grad(E)=0.702 E(BOND)=543.692 E(ANGL)=214.777 | | E(DIHE)=2237.811 E(IMPR)=69.222 E(VDW )=1473.565 E(ELEC)=-21763.302 | | E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=12.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17209.477 grad(E)=0.871 E(BOND)=543.813 E(ANGL)=214.879 | | E(DIHE)=2237.769 E(IMPR)=69.300 E(VDW )=1475.019 E(ELEC)=-21765.680 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=12.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-17209.528 grad(E)=0.665 E(BOND)=543.753 E(ANGL)=214.835 | | E(DIHE)=2237.778 E(IMPR)=69.161 E(VDW )=1474.701 E(ELEC)=-21765.166 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=12.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17210.333 grad(E)=0.490 E(BOND)=543.893 E(ANGL)=214.946 | | E(DIHE)=2237.745 E(IMPR)=69.151 E(VDW )=1475.759 E(ELEC)=-21767.183 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=12.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17210.445 grad(E)=0.660 E(BOND)=544.057 E(ANGL)=215.063 | | E(DIHE)=2237.730 E(IMPR)=69.299 E(VDW )=1476.334 E(ELEC)=-21768.262 | | E(HARM)=0.000 E(CDIH)=2.922 E(NCS )=0.000 E(NOE )=12.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17211.105 grad(E)=0.922 E(BOND)=544.066 E(ANGL)=215.110 | | E(DIHE)=2237.697 E(IMPR)=69.522 E(VDW )=1477.911 E(ELEC)=-21770.744 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=12.431 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-17211.158 grad(E)=0.711 E(BOND)=544.026 E(ANGL)=215.076 | | E(DIHE)=2237.703 E(IMPR)=69.351 E(VDW )=1477.570 E(ELEC)=-21770.214 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=12.427 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17211.902 grad(E)=0.553 E(BOND)=543.657 E(ANGL)=214.876 | | E(DIHE)=2237.642 E(IMPR)=69.257 E(VDW )=1478.844 E(ELEC)=-21771.586 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=12.441 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17211.903 grad(E)=0.578 E(BOND)=543.647 E(ANGL)=214.871 | | E(DIHE)=2237.639 E(IMPR)=69.272 E(VDW )=1478.904 E(ELEC)=-21771.650 | | E(HARM)=0.000 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=12.441 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17212.590 grad(E)=0.398 E(BOND)=543.141 E(ANGL)=214.544 | | E(DIHE)=2237.674 E(IMPR)=69.047 E(VDW )=1479.898 E(ELEC)=-21772.360 | | E(HARM)=0.000 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=12.434 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17212.724 grad(E)=0.538 E(BOND)=542.909 E(ANGL)=214.388 | | E(DIHE)=2237.703 E(IMPR)=69.024 E(VDW )=1480.580 E(ELEC)=-21772.839 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=12.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17213.500 grad(E)=0.572 E(BOND)=543.132 E(ANGL)=214.413 | | E(DIHE)=2237.737 E(IMPR)=69.136 E(VDW )=1482.051 E(ELEC)=-21775.327 | | E(HARM)=0.000 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=12.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17213.506 grad(E)=0.623 E(BOND)=543.173 E(ANGL)=214.428 | | E(DIHE)=2237.740 E(IMPR)=69.175 E(VDW )=1482.189 E(ELEC)=-21775.557 | | E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=12.392 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17214.028 grad(E)=0.890 E(BOND)=543.825 E(ANGL)=214.608 | | E(DIHE)=2237.726 E(IMPR)=69.535 E(VDW )=1483.752 E(ELEC)=-21778.728 | | E(HARM)=0.000 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=12.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-17214.093 grad(E)=0.651 E(BOND)=543.628 E(ANGL)=214.541 | | E(DIHE)=2237.728 E(IMPR)=69.313 E(VDW )=1483.360 E(ELEC)=-21777.939 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=12.371 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17214.803 grad(E)=0.523 E(BOND)=543.871 E(ANGL)=214.517 | | E(DIHE)=2237.676 E(IMPR)=69.354 E(VDW )=1484.536 E(ELEC)=-21780.048 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=12.363 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17214.836 grad(E)=0.637 E(BOND)=543.976 E(ANGL)=214.538 | | E(DIHE)=2237.664 E(IMPR)=69.443 E(VDW )=1484.851 E(ELEC)=-21780.604 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=12.361 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17215.405 grad(E)=0.786 E(BOND)=543.917 E(ANGL)=214.429 | | E(DIHE)=2237.633 E(IMPR)=69.516 E(VDW )=1486.261 E(ELEC)=-21782.503 | | E(HARM)=0.000 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=12.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17215.431 grad(E)=0.641 E(BOND)=543.904 E(ANGL)=214.433 | | E(DIHE)=2237.638 E(IMPR)=69.422 E(VDW )=1486.015 E(ELEC)=-21782.176 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=12.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17216.112 grad(E)=0.502 E(BOND)=543.725 E(ANGL)=214.258 | | E(DIHE)=2237.702 E(IMPR)=69.165 E(VDW )=1487.140 E(ELEC)=-21783.410 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=12.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17216.128 grad(E)=0.578 E(BOND)=543.721 E(ANGL)=214.244 | | E(DIHE)=2237.714 E(IMPR)=69.174 E(VDW )=1487.343 E(ELEC)=-21783.629 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=12.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17216.760 grad(E)=0.576 E(BOND)=544.051 E(ANGL)=214.386 | | E(DIHE)=2237.680 E(IMPR)=69.074 E(VDW )=1488.175 E(ELEC)=-21785.415 | | E(HARM)=0.000 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=12.352 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17216.767 grad(E)=0.639 E(BOND)=544.104 E(ANGL)=214.413 | | E(DIHE)=2237.676 E(IMPR)=69.101 E(VDW )=1488.272 E(ELEC)=-21785.622 | | E(HARM)=0.000 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=12.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17217.305 grad(E)=0.684 E(BOND)=544.758 E(ANGL)=214.777 | | E(DIHE)=2237.585 E(IMPR)=69.141 E(VDW )=1489.111 E(ELEC)=-21787.983 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=12.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17217.319 grad(E)=0.584 E(BOND)=544.651 E(ANGL)=214.716 | | E(DIHE)=2237.597 E(IMPR)=69.080 E(VDW )=1488.995 E(ELEC)=-21787.660 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=12.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17217.938 grad(E)=0.395 E(BOND)=544.846 E(ANGL)=214.867 | | E(DIHE)=2237.627 E(IMPR)=68.917 E(VDW )=1489.569 E(ELEC)=-21789.071 | | E(HARM)=0.000 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=12.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17218.025 grad(E)=0.517 E(BOND)=545.024 E(ANGL)=214.992 | | E(DIHE)=2237.647 E(IMPR)=68.944 E(VDW )=1489.885 E(ELEC)=-21789.830 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=12.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17218.704 grad(E)=0.483 E(BOND)=544.450 E(ANGL)=214.730 | | E(DIHE)=2237.638 E(IMPR)=69.027 E(VDW )=1490.610 E(ELEC)=-21790.371 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=12.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17218.742 grad(E)=0.606 E(BOND)=544.330 E(ANGL)=214.687 | | E(DIHE)=2237.637 E(IMPR)=69.119 E(VDW )=1490.830 E(ELEC)=-21790.530 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=12.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17219.039 grad(E)=0.998 E(BOND)=543.913 E(ANGL)=214.539 | | E(DIHE)=2237.558 E(IMPR)=69.411 E(VDW )=1491.674 E(ELEC)=-21791.321 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=12.335 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-17219.194 grad(E)=0.588 E(BOND)=544.028 E(ANGL)=214.567 | | E(DIHE)=2237.586 E(IMPR)=69.112 E(VDW )=1491.359 E(ELEC)=-21791.030 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=12.332 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17219.756 grad(E)=0.429 E(BOND)=543.972 E(ANGL)=214.573 | | E(DIHE)=2237.502 E(IMPR)=69.029 E(VDW )=1491.788 E(ELEC)=-21791.877 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=12.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17219.826 grad(E)=0.570 E(BOND)=544.006 E(ANGL)=214.619 | | E(DIHE)=2237.461 E(IMPR)=69.081 E(VDW )=1492.007 E(ELEC)=-21792.299 | | E(HARM)=0.000 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=12.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17220.213 grad(E)=0.758 E(BOND)=544.119 E(ANGL)=214.854 | | E(DIHE)=2237.402 E(IMPR)=69.229 E(VDW )=1492.684 E(ELEC)=-21793.855 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=12.378 | | 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= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-17220.265 grad(E)=0.546 E(BOND)=544.064 E(ANGL)=214.777 | | E(DIHE)=2237.417 E(IMPR)=69.087 E(VDW )=1492.508 E(ELEC)=-21793.457 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=12.371 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17220.825 grad(E)=0.369 E(BOND)=544.013 E(ANGL)=214.948 | | E(DIHE)=2237.417 E(IMPR)=68.951 E(VDW )=1493.027 E(ELEC)=-21794.490 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=12.384 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17220.909 grad(E)=0.489 E(BOND)=544.066 E(ANGL)=215.093 | | E(DIHE)=2237.420 E(IMPR)=68.964 E(VDW )=1493.325 E(ELEC)=-21795.072 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=12.391 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17221.429 grad(E)=0.570 E(BOND)=543.961 E(ANGL)=214.730 | | E(DIHE)=2237.344 E(IMPR)=69.007 E(VDW )=1493.972 E(ELEC)=-21795.720 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=12.391 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17221.430 grad(E)=0.588 E(BOND)=543.961 E(ANGL)=214.721 | | E(DIHE)=2237.342 E(IMPR)=69.017 E(VDW )=1493.992 E(ELEC)=-21795.740 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=12.391 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17221.867 grad(E)=0.604 E(BOND)=544.086 E(ANGL)=214.409 | | E(DIHE)=2237.329 E(IMPR)=68.892 E(VDW )=1494.615 E(ELEC)=-21796.498 | | E(HARM)=0.000 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=12.392 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17221.878 grad(E)=0.514 E(BOND)=544.054 E(ANGL)=214.442 | | E(DIHE)=2237.330 E(IMPR)=68.864 E(VDW )=1494.528 E(ELEC)=-21796.394 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=12.392 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17222.356 grad(E)=0.363 E(BOND)=544.255 E(ANGL)=214.317 | | E(DIHE)=2237.310 E(IMPR)=68.730 E(VDW )=1494.933 E(ELEC)=-21797.205 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=12.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17222.449 grad(E)=0.495 E(BOND)=544.458 E(ANGL)=214.271 | | E(DIHE)=2237.302 E(IMPR)=68.750 E(VDW )=1495.212 E(ELEC)=-21797.751 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=12.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17222.937 grad(E)=0.601 E(BOND)=544.906 E(ANGL)=214.345 | | E(DIHE)=2237.280 E(IMPR)=68.703 E(VDW )=1495.950 E(ELEC)=-21799.382 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=12.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17222.939 grad(E)=0.559 E(BOND)=544.866 E(ANGL)=214.333 | | E(DIHE)=2237.281 E(IMPR)=68.687 E(VDW )=1495.899 E(ELEC)=-21799.270 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=12.412 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17223.337 grad(E)=0.630 E(BOND)=545.212 E(ANGL)=214.327 | | E(DIHE)=2237.269 E(IMPR)=68.703 E(VDW )=1496.592 E(ELEC)=-21800.702 | | E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=12.412 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17223.352 grad(E)=0.523 E(BOND)=545.143 E(ANGL)=214.319 | | E(DIHE)=2237.271 E(IMPR)=68.648 E(VDW )=1496.481 E(ELEC)=-21800.475 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=12.412 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17223.822 grad(E)=0.400 E(BOND)=545.171 E(ANGL)=214.073 | | E(DIHE)=2237.243 E(IMPR)=68.651 E(VDW )=1496.885 E(ELEC)=-21801.144 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=12.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17223.872 grad(E)=0.528 E(BOND)=545.231 E(ANGL)=213.991 | | E(DIHE)=2237.234 E(IMPR)=68.727 E(VDW )=1497.069 E(ELEC)=-21801.443 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=12.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17224.156 grad(E)=0.762 E(BOND)=545.075 E(ANGL)=213.567 | | E(DIHE)=2237.224 E(IMPR)=68.891 E(VDW )=1497.598 E(ELEC)=-21801.842 | | E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=12.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-17224.230 grad(E)=0.501 E(BOND)=545.096 E(ANGL)=213.682 | | E(DIHE)=2237.226 E(IMPR)=68.728 E(VDW )=1497.431 E(ELEC)=-21801.719 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=12.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17224.698 grad(E)=0.343 E(BOND)=544.875 E(ANGL)=213.545 | | E(DIHE)=2237.205 E(IMPR)=68.725 E(VDW )=1497.701 E(ELEC)=-21802.034 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=12.373 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17224.790 grad(E)=0.466 E(BOND)=544.800 E(ANGL)=213.497 | | E(DIHE)=2237.196 E(IMPR)=68.814 E(VDW )=1497.891 E(ELEC)=-21802.248 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=12.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17225.222 grad(E)=0.542 E(BOND)=544.698 E(ANGL)=213.580 | | E(DIHE)=2237.215 E(IMPR)=68.824 E(VDW )=1498.316 E(ELEC)=-21803.046 | | E(HARM)=0.000 E(CDIH)=2.847 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17225.225 grad(E)=0.506 E(BOND)=544.697 E(ANGL)=213.570 | | E(DIHE)=2237.214 E(IMPR)=68.806 E(VDW )=1498.287 E(ELEC)=-21802.993 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=12.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17225.618 grad(E)=0.539 E(BOND)=544.705 E(ANGL)=213.808 | | E(DIHE)=2237.227 E(IMPR)=68.706 E(VDW )=1498.607 E(ELEC)=-21803.875 | | E(HARM)=0.000 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=12.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17225.622 grad(E)=0.490 E(BOND)=544.696 E(ANGL)=213.782 | | E(DIHE)=2237.225 E(IMPR)=68.692 E(VDW )=1498.579 E(ELEC)=-21803.799 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=12.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17226.064 grad(E)=0.380 E(BOND)=544.547 E(ANGL)=213.747 | | E(DIHE)=2237.169 E(IMPR)=68.730 E(VDW )=1498.758 E(ELEC)=-21804.241 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=12.321 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17226.089 grad(E)=0.466 E(BOND)=544.531 E(ANGL)=213.755 | | E(DIHE)=2237.154 E(IMPR)=68.795 E(VDW )=1498.813 E(ELEC)=-21804.371 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=12.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17226.421 grad(E)=0.666 E(BOND)=544.197 E(ANGL)=213.382 | | E(DIHE)=2237.113 E(IMPR)=69.003 E(VDW )=1499.037 E(ELEC)=-21804.356 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=12.317 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17226.437 grad(E)=0.542 E(BOND)=544.241 E(ANGL)=213.439 | | E(DIHE)=2237.120 E(IMPR)=68.918 E(VDW )=1498.996 E(ELEC)=-21804.359 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=12.317 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17226.843 grad(E)=0.378 E(BOND)=544.115 E(ANGL)=213.204 | | E(DIHE)=2237.078 E(IMPR)=68.851 E(VDW )=1499.184 E(ELEC)=-21804.456 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=12.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17226.855 grad(E)=0.440 E(BOND)=544.108 E(ANGL)=213.169 | | E(DIHE)=2237.070 E(IMPR)=68.875 E(VDW )=1499.222 E(ELEC)=-21804.475 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=12.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17227.236 grad(E)=0.374 E(BOND)=544.310 E(ANGL)=213.143 | | E(DIHE)=2237.072 E(IMPR)=68.801 E(VDW )=1499.349 E(ELEC)=-21805.099 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=12.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17227.321 grad(E)=0.557 E(BOND)=544.517 E(ANGL)=213.159 | | E(DIHE)=2237.075 E(IMPR)=68.842 E(VDW )=1499.447 E(ELEC)=-21805.561 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=12.335 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17227.611 grad(E)=0.648 E(BOND)=545.170 E(ANGL)=213.244 | | E(DIHE)=2237.153 E(IMPR)=68.763 E(VDW )=1499.669 E(ELEC)=-21806.847 | | E(HARM)=0.000 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=12.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-17227.660 grad(E)=0.448 E(BOND)=544.968 E(ANGL)=213.206 | | E(DIHE)=2237.131 E(IMPR)=68.698 E(VDW )=1499.606 E(ELEC)=-21806.495 | | E(HARM)=0.000 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=12.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17228.001 grad(E)=0.310 E(BOND)=545.128 E(ANGL)=213.157 | | E(DIHE)=2237.140 E(IMPR)=68.613 E(VDW )=1499.702 E(ELEC)=-21806.971 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=12.358 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-17228.146 grad(E)=0.412 E(BOND)=545.417 E(ANGL)=213.161 | | E(DIHE)=2237.154 E(IMPR)=68.598 E(VDW )=1499.823 E(ELEC)=-21807.540 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=12.371 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17228.540 grad(E)=0.504 E(BOND)=545.276 E(ANGL)=212.972 | | E(DIHE)=2237.113 E(IMPR)=68.565 E(VDW )=1500.052 E(ELEC)=-21807.760 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=12.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17228.540 grad(E)=0.492 E(BOND)=545.277 E(ANGL)=212.975 | | E(DIHE)=2237.114 E(IMPR)=68.561 E(VDW )=1500.047 E(ELEC)=-21807.755 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=12.386 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17228.886 grad(E)=0.502 E(BOND)=545.188 E(ANGL)=212.891 | | E(DIHE)=2237.075 E(IMPR)=68.535 E(VDW )=1500.294 E(ELEC)=-21808.125 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=12.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17228.891 grad(E)=0.445 E(BOND)=545.188 E(ANGL)=212.895 | | E(DIHE)=2237.079 E(IMPR)=68.512 E(VDW )=1500.266 E(ELEC)=-21808.085 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=12.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17229.254 grad(E)=0.380 E(BOND)=545.284 E(ANGL)=212.984 | | E(DIHE)=2237.030 E(IMPR)=68.583 E(VDW )=1500.439 E(ELEC)=-21808.830 | | E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=12.407 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17229.282 grad(E)=0.488 E(BOND)=545.348 E(ANGL)=213.033 | | E(DIHE)=2237.014 E(IMPR)=68.660 E(VDW )=1500.502 E(ELEC)=-21809.096 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=12.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17229.508 grad(E)=0.649 E(BOND)=545.586 E(ANGL)=213.287 | | E(DIHE)=2236.915 E(IMPR)=68.807 E(VDW )=1500.774 E(ELEC)=-21810.120 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=12.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-17229.556 grad(E)=0.438 E(BOND)=545.495 E(ANGL)=213.199 | | E(DIHE)=2236.944 E(IMPR)=68.685 E(VDW )=1500.692 E(ELEC)=-21809.817 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=12.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17229.874 grad(E)=0.306 E(BOND)=545.434 E(ANGL)=213.316 | | E(DIHE)=2236.881 E(IMPR)=68.582 E(VDW )=1500.817 E(ELEC)=-21810.134 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=12.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17229.942 grad(E)=0.416 E(BOND)=545.438 E(ANGL)=213.428 | | E(DIHE)=2236.839 E(IMPR)=68.585 E(VDW )=1500.909 E(ELEC)=-21810.360 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=12.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17230.285 grad(E)=0.433 E(BOND)=545.014 E(ANGL)=213.342 | | E(DIHE)=2236.829 E(IMPR)=68.435 E(VDW )=1501.067 E(ELEC)=-21810.184 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=12.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17230.285 grad(E)=0.440 E(BOND)=545.007 E(ANGL)=213.342 | | E(DIHE)=2236.829 E(IMPR)=68.436 E(VDW )=1501.070 E(ELEC)=-21810.180 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=12.368 | | 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 | ------------------------------------------------------------------------------- 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. = 0.014, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.014, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.014, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.014, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.014, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.014, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.014, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.014, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.014, #(violat.> 0.2)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.014, #(viol.> 0.2)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 0.000000E+00 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 5 GLY HA1 set-j-atoms 6 GLU HN R= 3.406 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.166 E(NOE)= 1.373 ========== spectrum 1 restraint 11 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.683 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.133 E(NOE)= 0.890 ========== spectrum 1 restraint 79 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB2 R= 3.750 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.140 E(NOE)= 0.976 ========== spectrum 1 restraint 83 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.069 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.119 E(NOE)= 0.702 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.636 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.116 E(NOE)= 0.675 ========== spectrum 1 restraint 612 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 4.042 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.152 E(NOE)= 1.158 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.409 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.179 E(NOE)= 1.598 ========== spectrum 1 restraint 664 ========== set-i-atoms 81 TYR HN set-j-atoms 96 ILE HA R= 4.641 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.131 E(NOE)= 0.854 NOEPRI: RMS diff. = 0.014, #(violat.> 0.1)= 8 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.014, #(viol.> 0.1)= 8 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 8.00000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.138262E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.569 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.569279 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 5 C | 6 N ) 1.276 1.329 -0.053 0.706 250.000 ( 56 C | 57 N ) 1.274 1.329 -0.055 0.762 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.183935E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 48 CZ | 48 NH1 | 48 HH11) 125.703 119.999 5.704 0.495 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 112.561 120.002 -7.440 0.843 50.000 ( 49 CB | 49 OG | 49 HG ) 104.115 109.497 -5.382 0.441 50.000 ( 56 CA | 56 CB | 56 HB1 ) 103.659 109.283 -5.624 0.482 50.000 ( 56 CD | 56 CE | 56 HE1 ) 114.088 108.724 5.364 0.438 50.000 ( 63 N | 63 CA | 63 C ) 105.202 111.140 -5.938 2.685 250.000 ( 71 HB | 71 CB | 71 CG1 ) 102.643 108.128 -5.485 0.458 50.000 ( 76 CB | 76 CA | 76 C ) 115.707 110.109 5.598 2.386 250.000 ( 80 CE | 80 NZ | 80 HZ2 ) 114.866 109.469 5.397 0.444 50.000 ( 88 HH11| 88 NH1 | 88 HH12) 113.782 120.002 -6.220 0.589 50.000 ( 89 HN | 89 N | 89 CA ) 111.928 119.237 -7.308 0.813 50.000 ( 89 N | 89 CA | 89 C ) 102.941 111.140 -8.199 5.119 250.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.794 120.002 -5.207 0.413 50.000 ( 96 N | 96 CA | 96 HA ) 113.288 108.051 5.237 0.418 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 14 RMS deviation= 1.034 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.03443 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 14.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 168.611 180.000 11.389 3.951 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) -174.786 180.000 -5.214 0.828 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.758 180.000 -6.242 1.187 100.000 0 ( 28 CA | 28 C | 29 N | 29 CA ) 173.210 180.000 6.790 1.405 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 172.586 180.000 7.414 1.674 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.558 180.000 -5.442 0.902 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -170.110 180.000 -9.890 2.979 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 173.289 180.000 6.711 1.372 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -172.874 180.000 -7.126 1.547 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 171.608 180.000 8.392 2.145 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -169.089 180.000 -10.911 3.626 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.214 180.000 6.786 1.403 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -173.056 180.000 -6.944 1.469 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.957 180.000 -5.043 0.775 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 173.133 180.000 6.867 1.436 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -174.863 180.000 -5.137 0.804 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 173.950 180.000 6.050 1.115 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -169.702 180.000 -10.298 3.230 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 18 RMS deviation= 1.408 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.40774 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 18.0000 (real) X-PLOR> X-PLOR> if ($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 4806 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4806 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 176321 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3676.450 grad(E)=2.568 E(BOND)=46.076 E(ANGL)=171.600 | | E(DIHE)=447.366 E(IMPR)=68.436 E(VDW )=-468.846 E(ELEC)=-3956.293 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=12.368 | | 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 | ------------------------------------------------------------------------------- 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 4806 ASSFIL: file /u/volkman/at1g16640/9valid/9/refined_input/refined_9.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= 4806 current= 0 HEAP: maximum use= 2449289 current use= 822672 X-PLOR: total CPU time= 882.2900 s X-PLOR: entry time at 09:06:02 28-Dec-04 X-PLOR: exit time at 09:20:45 28-Dec-04